Program PWSCF v.6.3MaX starts on 12Nov2018 at 17:54:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 96 processors MPI processes distributed on 4 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 24 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.revpbe-n-rrkjus.UPF: wavefunction(s) 3D renormalized Message from routine read_upf:: Pseudo file /mnt/lustre/users/emenkah/pseudo/N.revpbe-n-rrkjus_psl.0.1.UPF has been successfully fixed on the fly. To avoid this message in the future you can permanently fix your pseudo files following instructions given in: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md Message from routine read_upf:: Pseudo file /mnt/lustre/users/emenkah/pseudo/H.revpbe-rrkjus_psl.0.1.UPF has been successfully fixed on the fly. To avoid this message in the future you can permanently fix your pseudo files following instructions given in: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 Ni 2.952 374.666 N 2.640 42.670 H 1.892 4.857 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 205 81 21 46953 11867 1641 Max 206 84 22 46973 11874 1662 Sum 4921 1969 517 1127079 284889 39661 Title: Ni-100-2x2-Perfect-N2H4-G-Bridge bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 10193.1126 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 3 number of electrons = 494.00 number of Kohn-Sham states= 300 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 350.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = REVPBE ( 1 4 4 4 0 0) nstep = 50 celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 7.031792 0.000000 0.000000 ) a(2) = ( -0.000001 7.031792 0.000000 ) a(3) = ( -0.000001 -0.000001 30.547688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.142211 0.000000 0.000000 ) b(2) = ( 0.000000 0.142211 0.000000 ) b(3) = ( 0.000000 0.000000 0.032736 ) PseudoPot. # 1 for Ni read from file: /mnt/lustre/users/emenkah/pseudo/Ni.revpbe-n-rrkjus.UPF MD5 check sum: 38152279f6773807caa24b4d46840233 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1195 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /mnt/lustre/users/emenkah/pseudo/N.revpbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 016363ee460248bf1113897d0781aa64 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /mnt/lustre/users/emenkah/pseudo/H.revpbe-rrkjus_psl.0.1.UPF MD5 check sum: ae1c32be03495d0c3f7f422a5f63f452 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) N 5.00 14.00000 N ( 1.00) H 1.00 1.00000 H ( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 N 0.000 H 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 3.5198016 3.5198019 0.0285387 ) 2 Ni tau( 2) = ( 1.7618515 1.7618517 0.0285438 ) 3 Ni tau( 3) = ( 1.7618504 3.5197987 1.7384442 ) 4 Ni tau( 4) = ( 3.5197985 1.7618507 1.7384442 ) 5 Ni tau( 5) = ( 3.5198000 3.5198004 3.5108636 ) 6 Ni tau( 6) = ( 1.7618514 1.7618516 3.5108578 ) 7 Ni tau( 7) = ( 1.7671531 3.5160169 5.2700724 ) 8 Ni tau( 8) = ( 3.5149626 1.7629561 5.2705027 ) 9 Ni tau( 9) = ( 3.5041912 3.5056275 7.0639980 ) 10 Ni tau( 10) = ( 1.7764310 1.7710435 7.0636113 ) 11 Ni tau( 11) = ( 1.7039749 3.5875894 8.8587423 ) 12 Ni tau( 12) = ( 3.5781034 1.6845135 8.8612436 ) 13 Ni tau( 13) = ( 3.5198015 7.0356935 0.0285395 ) 14 Ni tau( 14) = ( 1.7618509 5.2777489 0.0285398 ) 15 Ni tau( 15) = ( 1.7618500 7.0356959 1.7384404 ) 16 Ni tau( 16) = ( 3.5197983 5.2777461 1.7384494 ) 17 Ni tau( 17) = ( 3.5197995 7.0356914 3.5108605 ) 18 Ni tau( 18) = ( 1.7618512 5.2777414 3.5108605 ) 19 Ni tau( 19) = ( 1.7660172 7.0373418 5.2701727 ) 20 Ni tau( 20) = ( 3.5159559 5.2728319 5.2698538 ) 21 Ni tau( 21) = ( 3.5120026 7.0527808 7.0430870 ) 22 Ni tau( 22) = ( 1.7693067 5.2552820 7.0418807 ) 23 Ni tau( 23) = ( 1.7407370 7.0170452 8.7350331 ) 24 Ni tau( 24) = ( 3.5414087 5.2892097 8.7364714 ) 25 Ni tau( 25) = ( 7.0356932 3.5198022 0.0285395 ) 26 Ni tau( 26) = ( 5.2777487 1.7618514 0.0285398 ) 27 Ni tau( 27) = ( 5.2777457 3.5197989 1.7384494 ) 28 Ni tau( 28) = ( 7.0356957 1.7618507 1.7384404 ) 29 Ni tau( 29) = ( 7.0356910 3.5198002 3.5108605 ) 30 Ni tau( 30) = ( 5.2777412 1.7618517 3.5108605 ) 31 Ni tau( 31) = ( 5.2724933 3.5172069 5.2680267 ) 32 Ni tau( 32) = ( 7.0399508 1.7612107 5.2679642 ) 33 Ni tau( 33) = ( 7.0587869 3.5152747 7.0227561 ) 34 Ni tau( 34) = ( 5.2546974 1.7611294 7.0234691 ) 35 Ni tau( 35) = ( 5.3118583 3.5381543 8.6979588 ) 36 Ni tau( 36) = ( 7.0017584 1.7359509 8.6976892 ) 37 Ni tau( 37) = ( 7.0356926 7.0356933 0.0285407 ) 38 Ni tau( 38) = ( 5.2777485 5.2777491 0.0285354 ) 39 Ni tau( 39) = ( 5.2777455 7.0356957 1.7384451 ) 40 Ni tau( 40) = ( 7.0356951 5.2777462 1.7384451 ) 41 Ni tau( 41) = ( 7.0356908 7.0356915 3.5108573 ) 42 Ni tau( 42) = ( 5.2777407 5.2777412 3.5108634 ) 43 Ni tau( 43) = ( 5.2733023 7.0357454 5.2662494 ) 44 Ni tau( 44) = ( 7.0397524 5.2746911 5.2655891 ) 45 Ni tau( 45) = ( 7.0421509 7.0332432 7.0098571 ) 46 Ni tau( 46) = ( 5.2703559 5.2747343 7.0108829 ) 47 Ni tau( 47) = ( 5.2993001 7.0107021 8.7299685 ) 48 Ni tau( 48) = ( 7.0130434 5.2965713 8.7288611 ) 49 N tau( 49) = ( 4.7095288 2.5239958 10.4774746 ) 50 N tau( 50) = ( 3.3857339 3.1562261 10.9733808 ) 51 H tau( 51) = ( 5.3955342 3.2901933 10.5631045 ) 52 H tau( 52) = ( 4.8120859 1.8728062 11.2676662 ) 53 H tau( 53) = ( 3.2797861 3.8179626 11.7546383 ) 54 H tau( 54) = ( 2.6984922 2.3913721 11.1622115 ) number of k points= 5 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111 k( 2) = ( 0.0000000 0.0474038 0.0000000), wk = 0.2222222 k( 3) = ( 0.0474038 0.0474038 0.0000000), wk = 0.2222222 k( 4) = ( 0.0474038 0.0000000 0.0000000), wk = 0.2222222 k( 5) = ( -0.0474038 0.0474037 -0.0000000), wk = 0.2222222 Dense grid: 1127079 G-vectors FFT dimensions: ( 80, 80, 360) Smooth grid: 284889 G-vectors FFT dimensions: ( 54, 54, 225) Estimated max dynamical RAM per process > 188.34 MB Estimated total dynamical RAM > 17.66 GB Generating pointlists ... new r_m : 0.7769 (alat units) 1.4681 (a.u.) for type 1 new r_m : 0.4245 (alat units) 0.8022 (a.u.) for type 2 new r_m : 0.4245 (alat units) 0.8022 (a.u.) for type 3 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000895 Check: negative starting charge=(component2): -0.000288 starting charge 493.98613, renormalised to 494.00000 negative rho (up, down): 8.952E-04 2.879E-04 Starting wfcs are 444 randomized atomic wfcs total cpu time spent up to now is 9.7 secs %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors 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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors 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Error in routine rgen (4): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine rgen (4): too many r-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Program PWSCF v.6.3MaX starts on 13Nov2018 at 14:41:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 96 processors MPI processes distributed on 4 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 24 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.revpbe-n-rrkjus.UPF: wavefunction(s) 3D renormalized Message from routine read_upf:: Pseudo file /mnt/lustre/users/emenkah/pseudo/N.revpbe-n-rrkjus_psl.0.1.UPF has been successfully fixed on the fly. To avoid this message in the future you can permanently fix your pseudo files following instructions given in: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md Message from routine read_upf:: Pseudo file /mnt/lustre/users/emenkah/pseudo/H.revpbe-rrkjus_psl.0.1.UPF has been successfully fixed on the fly. To avoid this message in the future you can permanently fix your pseudo files following instructions given in: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 Ni 2.952 374.666 N 2.640 42.670 H 1.892 4.857 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 205 81 21 46953 11867 1641 Max 206 84 22 46973 11874 1662 Sum 4921 1969 517 1127079 284889 39661 Title: Ni-100-2x2-Perfect-N2H4-G-Bridge bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 10193.1126 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 3 number of electrons = 494.00 number of Kohn-Sham states= 300 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 350.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = REVPBE ( 1 4 4 4 0 0) nstep = 50 celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 7.031792 0.000000 0.000000 ) a(2) = ( -0.000001 7.031792 0.000000 ) a(3) = ( -0.000001 -0.000001 30.547688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.142211 0.000000 0.000000 ) b(2) = ( 0.000000 0.142211 0.000000 ) b(3) = ( 0.000000 0.000000 0.032736 ) PseudoPot. # 1 for Ni read from file: /mnt/lustre/users/emenkah/pseudo/Ni.revpbe-n-rrkjus.UPF MD5 check sum: 38152279f6773807caa24b4d46840233 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1195 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /mnt/lustre/users/emenkah/pseudo/N.revpbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 016363ee460248bf1113897d0781aa64 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /mnt/lustre/users/emenkah/pseudo/H.revpbe-rrkjus_psl.0.1.UPF MD5 check sum: ae1c32be03495d0c3f7f422a5f63f452 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) N 5.00 14.00000 N ( 1.00) H 1.00 1.00000 H ( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 N 0.000 H 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 3.5198016 3.5198019 0.0285387 ) 2 Ni tau( 2) = ( 1.7618515 1.7618517 0.0285438 ) 3 Ni tau( 3) = ( 1.7618504 3.5197987 1.7384442 ) 4 Ni tau( 4) = ( 3.5197985 1.7618507 1.7384442 ) 5 Ni tau( 5) = ( 3.5198000 3.5198004 3.5108636 ) 6 Ni tau( 6) = ( 1.7618514 1.7618516 3.5108578 ) 7 Ni tau( 7) = ( 1.7671531 3.5160169 5.2700724 ) 8 Ni tau( 8) = ( 3.5149626 1.7629561 5.2705027 ) 9 Ni tau( 9) = ( 3.5041912 3.5056275 7.0639980 ) 10 Ni tau( 10) = ( 1.7764310 1.7710435 7.0636113 ) 11 Ni tau( 11) = ( 1.7039749 3.5875894 8.8587423 ) 12 Ni tau( 12) = ( 3.5781034 1.6845135 8.8612436 ) 13 Ni tau( 13) = ( 3.5198015 7.0356935 0.0285395 ) 14 Ni tau( 14) = ( 1.7618509 5.2777489 0.0285398 ) 15 Ni tau( 15) = ( 1.7618500 7.0356959 1.7384404 ) 16 Ni tau( 16) = ( 3.5197983 5.2777461 1.7384494 ) 17 Ni tau( 17) = ( 3.5197995 7.0356914 3.5108605 ) 18 Ni tau( 18) = ( 1.7618512 5.2777414 3.5108605 ) 19 Ni tau( 19) = ( 1.7660172 7.0373418 5.2701727 ) 20 Ni tau( 20) = ( 3.5159559 5.2728319 5.2698538 ) 21 Ni tau( 21) = ( 3.5120026 7.0527808 7.0430870 ) 22 Ni tau( 22) = ( 1.7693067 5.2552820 7.0418807 ) 23 Ni tau( 23) = ( 1.7407370 7.0170452 8.7350331 ) 24 Ni tau( 24) = ( 3.5414087 5.2892097 8.7364714 ) 25 Ni tau( 25) = ( 7.0356932 3.5198022 0.0285395 ) 26 Ni tau( 26) = ( 5.2777487 1.7618514 0.0285398 ) 27 Ni tau( 27) = ( 5.2777457 3.5197989 1.7384494 ) 28 Ni tau( 28) = ( 7.0356957 1.7618507 1.7384404 ) 29 Ni tau( 29) = ( 7.0356910 3.5198002 3.5108605 ) 30 Ni tau( 30) = ( 5.2777412 1.7618517 3.5108605 ) 31 Ni tau( 31) = ( 5.2724933 3.5172069 5.2680267 ) 32 Ni tau( 32) = ( 7.0399508 1.7612107 5.2679642 ) 33 Ni tau( 33) = ( 7.0587869 3.5152747 7.0227561 ) 34 Ni tau( 34) = ( 5.2546974 1.7611294 7.0234691 ) 35 Ni tau( 35) = ( 5.3118583 3.5381543 8.6979588 ) 36 Ni tau( 36) = ( 7.0017584 1.7359509 8.6976892 ) 37 Ni tau( 37) = ( 7.0356926 7.0356933 0.0285407 ) 38 Ni tau( 38) = ( 5.2777485 5.2777491 0.0285354 ) 39 Ni tau( 39) = ( 5.2777455 7.0356957 1.7384451 ) 40 Ni tau( 40) = ( 7.0356951 5.2777462 1.7384451 ) 41 Ni tau( 41) = ( 7.0356908 7.0356915 3.5108573 ) 42 Ni tau( 42) = ( 5.2777407 5.2777412 3.5108634 ) 43 Ni tau( 43) = ( 5.2733023 7.0357454 5.2662494 ) 44 Ni tau( 44) = ( 7.0397524 5.2746911 5.2655891 ) 45 Ni tau( 45) = ( 7.0421509 7.0332432 7.0098571 ) 46 Ni tau( 46) = ( 5.2703559 5.2747343 7.0108829 ) 47 Ni tau( 47) = ( 5.2993001 7.0107021 8.7299685 ) 48 Ni tau( 48) = ( 7.0130434 5.2965713 8.7288611 ) 49 N tau( 49) = ( 4.7095288 2.5239958 10.4774746 ) 50 N tau( 50) = ( 3.3857339 3.1562261 10.9733808 ) 51 H tau( 51) = ( 5.3955342 3.2901933 10.5631045 ) 52 H tau( 52) = ( 4.8120859 1.8728062 11.2676662 ) 53 H tau( 53) = ( 3.2797861 3.8179626 11.7546383 ) 54 H tau( 54) = ( 2.6984922 2.3913721 11.1622115 ) number of k points= 5 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111 k( 2) = ( 0.0000000 0.0474038 0.0000000), wk = 0.2222222 k( 3) = ( 0.0474038 0.0474038 0.0000000), wk = 0.2222222 k( 4) = ( 0.0474038 0.0000000 0.0000000), wk = 0.2222222 k( 5) = ( -0.0474038 0.0474037 -0.0000000), wk = 0.2222222 Dense grid: 1127079 G-vectors FFT dimensions: ( 80, 80, 360) Smooth grid: 284889 G-vectors FFT dimensions: ( 54, 54, 225) Estimated max dynamical RAM per process > 188.34 MB Estimated total dynamical RAM > 17.66 GB Generating pointlists ... new r_m : 0.7769 (alat units) 1.4681 (a.u.) for type 1 new r_m : 0.4245 (alat units) 0.8022 (a.u.) for type 2 new r_m : 0.4245 (alat units) 0.8022 (a.u.) for type 3 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000895 Check: negative starting charge=(component2): -0.000288 starting charge 493.98613, renormalised to 494.00000 negative rho (up, down): 8.952E-04 2.879E-04 Starting wfcs are 444 randomized atomic wfcs total cpu time spent up to now is 9.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 6.234E-04 2.106E-04 total cpu time spent up to now is 19.7 secs total energy = -4862.69965528 Ry Harris-Foulkes estimate = -4866.54729152 Ry estimated scf accuracy < 33.03765597 Ry total magnetization = 66.92 Bohr mag/cell absolute magnetization = 66.93 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 6.3 negative rho (up, down): 4.551E-04 3.117E-08 total cpu time spent up to now is 38.2 secs total energy = -4841.96922313 Ry Harris-Foulkes estimate = -4896.52539008 Ry estimated scf accuracy < 1388.11994044 Ry total magnetization = 73.90 Bohr mag/cell absolute magnetization = 78.41 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 4.4 negative rho (up, down): 4.968E-04 3.284E-07 total cpu time spent up to now is 50.5 secs total energy = -4867.08933498 Ry Harris-Foulkes estimate = -4871.64379899 Ry estimated scf accuracy < 123.20751321 Ry total magnetization = 64.48 Bohr mag/cell absolute magnetization = 64.52 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 1.5 negative rho (up, down): 5.542E-04 2.684E-07 total cpu time spent up to now is 58.3 secs total energy = -4866.75724206 Ry Harris-Foulkes estimate = -4873.39220820 Ry estimated scf accuracy < 476.91102839 Ry total magnetization = 64.57 Bohr mag/cell absolute magnetization = 64.60 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 1.1 negative rho (up, down): 4.654E-04 2.704E-08 total cpu time spent up to now is 65.6 secs total energy = -4870.96325734 Ry Harris-Foulkes estimate = -4870.18631488 Ry estimated scf accuracy < 37.39238296 Ry total magnetization = 61.10 Bohr mag/cell absolute magnetization = 61.14 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 1.0 negative rho (up, down): 2.964E-04 1.690E-06 total cpu time spent up to now is 72.8 secs total energy = -4873.65680980 Ry Harris-Foulkes estimate = -4873.21525480 Ry estimated scf accuracy < 68.92748304 Ry total magnetization = 59.07 Bohr mag/cell absolute magnetization = 59.28 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 1.0 negative rho (up, down): 2.969E-04 9.117E-07 total cpu time spent up to now is 79.9 secs total energy = -4874.59992561 Ry Harris-Foulkes estimate = -4875.59967541 Ry estimated scf accuracy < 34.05713456 Ry total magnetization = 45.50 Bohr mag/cell absolute magnetization = 48.39 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 1.0 negative rho (up, down): 2.937E-04 1.617E-06 total cpu time spent up to now is 87.1 secs total energy = -4875.22566844 Ry Harris-Foulkes estimate = -4875.65825962 Ry estimated scf accuracy < 34.03228113 Ry total magnetization = 42.53 Bohr mag/cell absolute magnetization = 46.24 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 1.0 negative rho (up, down): 3.334E-04 2.971E-06 total cpu time spent up to now is 94.3 secs total energy = -4875.47341461 Ry Harris-Foulkes estimate = -4875.63000129 Ry estimated scf accuracy < 10.32386493 Ry total magnetization = 41.81 Bohr mag/cell absolute magnetization = 45.33 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 1.0 negative rho (up, down): 3.852E-04 5.802E-06 total cpu time spent up to now is 101.4 secs total energy = -4875.51246926 Ry Harris-Foulkes estimate = -4875.81488107 Ry estimated scf accuracy < 6.65754156 Ry total magnetization = 39.80 Bohr mag/cell absolute magnetization = 43.63 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.3 negative rho (up, down): 3.445E-04 2.740E-07 total cpu time spent up to now is 110.4 secs total energy = -4875.43621314 Ry Harris-Foulkes estimate = -4875.82157548 Ry estimated scf accuracy < 2.72796619 Ry total magnetization = 37.89 Bohr mag/cell absolute magnetization = 42.16 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 3.4 negative rho (up, down): 4.221E-04 4.131E-06 total cpu time spent up to now is 121.6 secs total energy = -4875.24620277 Ry Harris-Foulkes estimate = -4876.15776058 Ry estimated scf accuracy < 42.30891492 Ry total magnetization = 39.18 Bohr mag/cell absolute magnetization = 42.94 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 3.5 negative rho (up, down): 4.364E-04 1.248E-06 total cpu time spent up to now is 133.2 secs total energy = -4875.69952303 Ry Harris-Foulkes estimate = -4875.88604958 Ry estimated scf accuracy < 3.20027264 Ry total magnetization = 34.39 Bohr mag/cell absolute magnetization = 39.37 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.0 negative rho (up, down): 4.265E-04 1.196E-06 total cpu time spent up to now is 140.4 secs total energy = -4875.73820403 Ry Harris-Foulkes estimate = -4875.82274498 Ry estimated scf accuracy < 4.92590606 Ry total magnetization = 32.87 Bohr mag/cell absolute magnetization = 38.12 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.0 negative rho (up, down): 4.489E-04 2.662E-06 total cpu time spent up to now is 147.6 secs total energy = -4875.76866523 Ry Harris-Foulkes estimate = -4875.79975367 Ry estimated scf accuracy < 0.75749671 Ry total magnetization = 35.58 Bohr mag/cell absolute magnetization = 40.20 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 9.4 negative rho (up, down): 4.589E-04 6.821E-06 total cpu time spent up to now is 161.9 secs total energy = -4875.75767221 Ry Harris-Foulkes estimate = -4875.82254035 Ry estimated scf accuracy < 1.80833474 Ry total magnetization = 33.23 Bohr mag/cell absolute magnetization = 38.34 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 negative rho (up, down): 4.657E-04 1.401E-05 total cpu time spent up to now is 169.1 secs total energy = -4875.76051900 Ry Harris-Foulkes estimate = -4875.83408989 Ry estimated scf accuracy < 1.59721741 Ry total magnetization = 33.20 Bohr mag/cell absolute magnetization = 38.33 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 negative rho (up, down): 4.605E-04 5.143E-05 total cpu time spent up to now is 176.3 secs total energy = -4875.76271284 Ry Harris-Foulkes estimate = -4875.82016521 Ry estimated scf accuracy < 1.40487841 Ry total magnetization = 32.58 Bohr mag/cell absolute magnetization = 37.79 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 negative rho (up, down): 4.680E-04 7.134E-05 total cpu time spent up to now is 183.4 secs total energy = -4875.78069986 Ry Harris-Foulkes estimate = -4875.80785781 Ry estimated scf accuracy < 0.69011515 Ry total magnetization = 33.92 Bohr mag/cell absolute magnetization = 38.80 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.0 negative rho (up, down): 4.737E-04 9.418E-05 total cpu time spent up to now is 190.6 secs total energy = -4875.79441732 Ry Harris-Foulkes estimate = -4875.79792706 Ry estimated scf accuracy < 0.13406112 Ry total magnetization = 33.60 Bohr mag/cell absolute magnetization = 38.54 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 1.5 negative rho (up, down): 4.803E-04 1.041E-04 total cpu time spent up to now is 199.0 secs total energy = -4875.79689506 Ry Harris-Foulkes estimate = -4875.79824578 Ry estimated scf accuracy < 0.08754246 Ry total magnetization = 33.35 Bohr mag/cell absolute magnetization = 38.32 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 3.8 negative rho (up, down): 4.877E-04 1.179E-04 total cpu time spent up to now is 211.9 secs total energy = -4875.79630032 Ry Harris-Foulkes estimate = -4875.80063564 Ry estimated scf accuracy < 0.14496824 Ry total magnetization = 33.09 Bohr mag/cell absolute magnetization = 38.09 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 4.921E-04 1.799E-04 total cpu time spent up to now is 219.2 secs total energy = -4875.79494647 Ry Harris-Foulkes estimate = -4875.80263046 Ry estimated scf accuracy < 0.16452072 Ry total magnetization = 32.92 Bohr mag/cell absolute magnetization = 37.90 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 4.968E-04 2.090E-04 total cpu time spent up to now is 226.5 secs total energy = -4875.79744723 Ry Harris-Foulkes estimate = -4875.80016525 Ry estimated scf accuracy < 0.14917355 Ry total magnetization = 32.97 Bohr mag/cell absolute magnetization = 37.95 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 5.053E-04 1.748E-04 total cpu time spent up to now is 233.7 secs total energy = -4875.79962604 Ry Harris-Foulkes estimate = -4875.80071299 Ry estimated scf accuracy < 0.15560405 Ry total magnetization = 32.93 Bohr mag/cell absolute magnetization = 37.90 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 5.286E-04 1.458E-04 total cpu time spent up to now is 240.8 secs total energy = -4875.80081992 Ry Harris-Foulkes estimate = -4875.80221014 Ry estimated scf accuracy < 0.10421244 Ry total magnetization = 32.66 Bohr mag/cell absolute magnetization = 37.64 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 5.316E-04 1.911E-04 total cpu time spent up to now is 247.9 secs total energy = -4875.79929155 Ry Harris-Foulkes estimate = -4875.80548867 Ry estimated scf accuracy < 0.17316778 Ry total magnetization = 32.30 Bohr mag/cell absolute magnetization = 37.28 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 5.589E-04 1.904E-04 total cpu time spent up to now is 255.1 secs total energy = -4875.80137618 Ry Harris-Foulkes estimate = -4875.80410923 Ry estimated scf accuracy < 0.09464029 Ry total magnetization = 32.29 Bohr mag/cell absolute magnetization = 37.26 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.7 negative rho (up, down): 5.284E-04 2.938E-04 total cpu time spent up to now is 263.6 secs total energy = -4875.79684921 Ry Harris-Foulkes estimate = -4875.80713735 Ry estimated scf accuracy < 0.18429482 Ry total magnetization = 32.00 Bohr mag/cell absolute magnetization = 36.98 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 5.336E-04 2.885E-04 total cpu time spent up to now is 270.8 secs total energy = -4875.79959883 Ry Harris-Foulkes estimate = -4875.80433110 Ry estimated scf accuracy < 0.21131885 Ry total magnetization = 32.42 Bohr mag/cell absolute magnetization = 37.38 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 5.513E-04 2.568E-04 total cpu time spent up to now is 277.9 secs total energy = -4875.80210853 Ry Harris-Foulkes estimate = -4875.80346040 Ry estimated scf accuracy < 0.06029057 Ry total magnetization = 32.35 Bohr mag/cell absolute magnetization = 37.31 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 1.0 negative rho (up, down): 5.810E-04 2.583E-04 total cpu time spent up to now is 285.0 secs total energy = -4875.80310123 Ry Harris-Foulkes estimate = -4875.80443559 Ry estimated scf accuracy < 0.05336393 Ry total magnetization = 32.08 Bohr mag/cell absolute magnetization = 37.04 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 2.2 negative rho (up, down): 5.572E-04 3.096E-04 total cpu time spent up to now is 293.9 secs total energy = -4875.80237458 Ry Harris-Foulkes estimate = -4875.80501394 Ry estimated scf accuracy < 0.04514300 Ry total magnetization = 31.83 Bohr mag/cell absolute magnetization = 36.79 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.14E-06, avg # of iterations = 1.0 negative rho (up, down): 5.563E-04 3.285E-04 total cpu time spent up to now is 301.1 secs total energy = -4875.80246959 Ry Harris-Foulkes estimate = -4875.80415195 Ry estimated scf accuracy < 0.09777561 Ry total magnetization = 32.06 Bohr mag/cell absolute magnetization = 37.00 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.14E-06, avg # of iterations = 1.0 negative rho (up, down): 5.666E-04 3.117E-04 total cpu time spent up to now is 308.2 secs total energy = -4875.80337009 Ry Harris-Foulkes estimate = -4875.80390613 Ry estimated scf accuracy < 0.05820104 Ry total magnetization = 32.10 Bohr mag/cell absolute magnetization = 37.05 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.14E-06, avg # of iterations = 1.0 negative rho (up, down): 5.846E-04 2.974E-04 total cpu time spent up to now is 315.4 secs total energy = -4875.80431568 Ry Harris-Foulkes estimate = -4875.80411534 Ry estimated scf accuracy < 0.01378636 Ry total magnetization = 31.95 Bohr mag/cell absolute magnetization = 36.90 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 6.3 negative rho (up, down): 5.833E-04 3.187E-04 total cpu time spent up to now is 332.0 secs total energy = -4875.80409868 Ry Harris-Foulkes estimate = -4875.80479335 Ry estimated scf accuracy < 0.01466222 Ry total magnetization = 31.76 Bohr mag/cell absolute magnetization = 36.71 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 1.0 negative rho (up, down): 6.026E-04 3.248E-04 total cpu time spent up to now is 339.3 secs total energy = -4875.80465501 Ry Harris-Foulkes estimate = -4875.80472757 Ry estimated scf accuracy < 0.01401845 Ry total magnetization = 31.78 Bohr mag/cell absolute magnetization = 36.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 3.4 negative rho (up, down): 6.040E-04 3.361E-04 total cpu time spent up to now is 349.9 secs total energy = -4875.80450909 Ry Harris-Foulkes estimate = -4875.80523747 Ry estimated scf accuracy < 0.01215823 Ry total magnetization = 31.61 Bohr mag/cell absolute magnetization = 36.55 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 3.7 negative rho (up, down): 6.064E-04 3.425E-04 total cpu time spent up to now is 361.7 secs total energy = -4875.80396846 Ry Harris-Foulkes estimate = -4875.80600856 Ry estimated scf accuracy < 0.09356218 Ry total magnetization = 31.61 Bohr mag/cell absolute magnetization = 36.53 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 2.9 negative rho (up, down): 6.189E-04 3.616E-04 total cpu time spent up to now is 373.3 secs total energy = -4875.80460390 Ry Harris-Foulkes estimate = -4875.80572258 Ry estimated scf accuracy < 0.02942769 Ry total magnetization = 31.56 Bohr mag/cell absolute magnetization = 36.48 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 1.1 negative rho (up, down): 6.261E-04 3.850E-04 total cpu time spent up to now is 380.7 secs total energy = -4875.80500484 Ry Harris-Foulkes estimate = -4875.80568679 Ry estimated scf accuracy < 0.01888022 Ry total magnetization = 31.47 Bohr mag/cell absolute magnetization = 36.39 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 2.7 negative rho (up, down): 6.088E-04 3.816E-04 total cpu time spent up to now is 390.0 secs total energy = -4875.80462749 Ry Harris-Foulkes estimate = -4875.80569507 Ry estimated scf accuracy < 0.02316993 Ry total magnetization = 31.41 Bohr mag/cell absolute magnetization = 36.32 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 1.2 negative rho (up, down): 6.149E-04 3.874E-04 total cpu time spent up to now is 397.4 secs total energy = -4875.80459085 Ry Harris-Foulkes estimate = -4875.80561330 Ry estimated scf accuracy < 0.08433739 Ry total magnetization = 31.56 Bohr mag/cell absolute magnetization = 36.47 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 1.0 negative rho (up, down): 6.159E-04 3.879E-04 total cpu time spent up to now is 404.6 secs total energy = -4875.80487193 Ry Harris-Foulkes estimate = -4875.80566064 Ry estimated scf accuracy < 0.04192653 Ry total magnetization = 31.49 Bohr mag/cell absolute magnetization = 36.40 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 3.932E-04 total cpu time spent up to now is 411.8 secs total energy = -4875.80540183 Ry Harris-Foulkes estimate = -4875.80539679 Ry estimated scf accuracy < 0.00651569 Ry total magnetization = 31.48 Bohr mag/cell absolute magnetization = 36.39 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 3.986E-04 total cpu time spent up to now is 419.0 secs total energy = -4875.80539806 Ry Harris-Foulkes estimate = -4875.80557696 Ry estimated scf accuracy < 0.00319915 Ry total magnetization = 31.37 Bohr mag/cell absolute magnetization = 36.28 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 1.0 negative rho (up, down): 6.288E-04 4.026E-04 total cpu time spent up to now is 426.1 secs total energy = -4875.80555512 Ry Harris-Foulkes estimate = -4875.80554942 Ry estimated scf accuracy < 0.00320875 Ry total magnetization = 31.38 Bohr mag/cell absolute magnetization = 36.29 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 1.0 negative rho (up, down): 6.315E-04 4.083E-04 total cpu time spent up to now is 433.2 secs total energy = -4875.80561835 Ry Harris-Foulkes estimate = -4875.80564770 Ry estimated scf accuracy < 0.00221726 Ry total magnetization = 31.32 Bohr mag/cell absolute magnetization = 36.23 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.367E-04 4.175E-04 total cpu time spent up to now is 440.3 secs total energy = -4875.80565802 Ry Harris-Foulkes estimate = -4875.80578537 Ry estimated scf accuracy < 0.01163812 Ry total magnetization = 31.28 Bohr mag/cell absolute magnetization = 36.18 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.402E-04 4.283E-04 total cpu time spent up to now is 447.4 secs total energy = -4875.80571855 Ry Harris-Foulkes estimate = -4875.80592157 Ry estimated scf accuracy < 0.00530664 Ry total magnetization = 31.22 Bohr mag/cell absolute magnetization = 36.11 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.389E-04 4.302E-04 total cpu time spent up to now is 454.5 secs total energy = -4875.80571319 Ry Harris-Foulkes estimate = -4875.80595540 Ry estimated scf accuracy < 0.00536055 Ry total magnetization = 31.17 Bohr mag/cell absolute magnetization = 36.06 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.419E-04 4.371E-04 total cpu time spent up to now is 461.8 secs total energy = -4875.80578272 Ry Harris-Foulkes estimate = -4875.80591238 Ry estimated scf accuracy < 0.00779945 Ry total magnetization = 31.20 Bohr mag/cell absolute magnetization = 36.08 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.457E-04 4.473E-04 total cpu time spent up to now is 468.9 secs total energy = -4875.80558933 Ry Harris-Foulkes estimate = -4875.80621514 Ry estimated scf accuracy < 0.04885533 Ry total magnetization = 31.15 Bohr mag/cell absolute magnetization = 36.03 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 4.412E-04 total cpu time spent up to now is 476.1 secs total energy = -4875.80554160 Ry Harris-Foulkes estimate = -4875.80627828 Ry estimated scf accuracy < 0.03282448 Ry total magnetization = 31.10 Bohr mag/cell absolute magnetization = 35.98 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.461E-04 4.516E-04 total cpu time spent up to now is 483.2 secs total energy = -4875.80586153 Ry Harris-Foulkes estimate = -4875.80602433 Ry estimated scf accuracy < 0.00654201 Ry total magnetization = 31.15 Bohr mag/cell absolute magnetization = 36.03 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.444E-04 4.501E-04 total cpu time spent up to now is 490.3 secs total energy = -4875.80588670 Ry Harris-Foulkes estimate = -4875.80604713 Ry estimated scf accuracy < 0.00237261 Ry total magnetization = 31.08 Bohr mag/cell absolute magnetization = 35.96 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.454E-04 4.530E-04 total cpu time spent up to now is 497.4 secs total energy = -4875.80593565 Ry Harris-Foulkes estimate = -4875.80600920 Ry estimated scf accuracy < 0.00227308 Ry total magnetization = 31.11 Bohr mag/cell absolute magnetization = 35.98 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.0 negative rho (up, down): 6.473E-04 4.568E-04 total cpu time spent up to now is 504.5 secs total energy = -4875.80602106 Ry Harris-Foulkes estimate = -4875.80600263 Ry estimated scf accuracy < 0.00089966 Ry total magnetization = 31.09 Bohr mag/cell absolute magnetization = 35.96 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.490E-04 4.615E-04 total cpu time spent up to now is 511.7 secs total energy = -4875.80606080 Ry Harris-Foulkes estimate = -4875.80606482 Ry estimated scf accuracy < 0.00295791 Ry total magnetization = 31.05 Bohr mag/cell absolute magnetization = 35.92 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.491E-04 4.635E-04 total cpu time spent up to now is 518.8 secs total energy = -4875.80605167 Ry Harris-Foulkes estimate = -4875.80611287 Ry estimated scf accuracy < 0.00130587 Ry total magnetization = 31.01 Bohr mag/cell absolute magnetization = 35.88 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.492E-04 4.653E-04 total cpu time spent up to now is 526.1 secs total energy = -4875.80605267 Ry Harris-Foulkes estimate = -4875.80610885 Ry estimated scf accuracy < 0.00147821 Ry total magnetization = 31.01 Bohr mag/cell absolute magnetization = 35.88 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.515E-04 4.709E-04 total cpu time spent up to now is 533.3 secs total energy = -4875.80611433 Ry Harris-Foulkes estimate = -4875.80611474 Ry estimated scf accuracy < 0.00232776 Ry total magnetization = 31.01 Bohr mag/cell absolute magnetization = 35.87 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.542E-04 4.809E-04 total cpu time spent up to now is 540.4 secs total energy = -4875.80610195 Ry Harris-Foulkes estimate = -4875.80623372 Ry estimated scf accuracy < 0.01054158 Ry total magnetization = 30.95 Bohr mag/cell absolute magnetization = 35.81 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.535E-04 4.792E-04 total cpu time spent up to now is 547.7 secs total energy = -4875.80610188 Ry Harris-Foulkes estimate = -4875.80627968 Ry estimated scf accuracy < 0.01044562 Ry total magnetization = 30.89 Bohr mag/cell absolute magnetization = 35.75 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.538E-04 4.812E-04 total cpu time spent up to now is 554.8 secs total energy = -4875.80611813 Ry Harris-Foulkes estimate = -4875.80626870 Ry estimated scf accuracy < 0.00383191 Ry total magnetization = 30.90 Bohr mag/cell absolute magnetization = 35.76 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.540E-04 4.822E-04 total cpu time spent up to now is 562.1 secs total energy = -4875.80616032 Ry Harris-Foulkes estimate = -4875.80623324 Ry estimated scf accuracy < 0.00164687 Ry total magnetization = 30.90 Bohr mag/cell absolute magnetization = 35.75 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.533E-04 4.809E-04 total cpu time spent up to now is 569.3 secs total energy = -4875.80613275 Ry Harris-Foulkes estimate = -4875.80625451 Ry estimated scf accuracy < 0.00218931 Ry total magnetization = 30.89 Bohr mag/cell absolute magnetization = 35.75 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.542E-04 4.835E-04 total cpu time spent up to now is 576.5 secs total energy = -4875.80618600 Ry Harris-Foulkes estimate = -4875.80621613 Ry estimated scf accuracy < 0.00136656 Ry total magnetization = 30.91 Bohr mag/cell absolute magnetization = 35.76 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.558E-04 4.892E-04 total cpu time spent up to now is 583.8 secs total energy = -4875.80622247 Ry Harris-Foulkes estimate = -4875.80624071 Ry estimated scf accuracy < 0.00301291 Ry total magnetization = 30.88 Bohr mag/cell absolute magnetization = 35.73 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 6.557E-04 4.897E-04 total cpu time spent up to now is 591.0 secs total energy = -4875.80623114 Ry Harris-Foulkes estimate = -4875.80626996 Ry estimated scf accuracy < 0.00089599 Ry total magnetization = 30.84 Bohr mag/cell absolute magnetization = 35.69 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.0 negative rho (up, down): 6.551E-04 4.884E-04 total cpu time spent up to now is 598.3 secs total energy = -4875.80621256 Ry Harris-Foulkes estimate = -4875.80626577 Ry estimated scf accuracy < 0.00106345 Ry total magnetization = 30.84 Bohr mag/cell absolute magnetization = 35.68 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.0 negative rho (up, down): 6.562E-04 4.916E-04 total cpu time spent up to now is 605.5 secs total energy = -4875.80625613 Ry Harris-Foulkes estimate = -4875.80624340 Ry estimated scf accuracy < 0.00075821 Ry total magnetization = 30.86 Bohr mag/cell absolute magnetization = 35.71 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 1.0 negative rho (up, down): 6.569E-04 4.942E-04 total cpu time spent up to now is 612.7 secs total energy = -4875.80627070 Ry Harris-Foulkes estimate = -4875.80628017 Ry estimated scf accuracy < 0.00076029 Ry total magnetization = 30.82 Bohr mag/cell absolute magnetization = 35.66 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 1.0 negative rho (up, down): 6.573E-04 4.963E-04 total cpu time spent up to now is 619.9 secs total energy = -4875.80627266 Ry Harris-Foulkes estimate = -4875.80630244 Ry estimated scf accuracy < 0.00283126 Ry total magnetization = 30.79 Bohr mag/cell absolute magnetization = 35.63 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 1.0 negative rho (up, down): 6.571E-04 4.960E-04 total cpu time spent up to now is 627.1 secs total energy = -4875.80627044 Ry Harris-Foulkes estimate = -4875.80630890 Ry estimated scf accuracy < 0.00069928 Ry total magnetization = 30.78 Bohr mag/cell absolute magnetization = 35.62 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 negative rho (up, down): 6.580E-04 4.994E-04 total cpu time spent up to now is 634.5 secs total energy = -4875.80629358 Ry Harris-Foulkes estimate = -4875.80630288 Ry estimated scf accuracy < 0.00077631 Ry total magnetization = 30.78 Bohr mag/cell absolute magnetization = 35.62 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 negative rho (up, down): 6.574E-04 4.976E-04 total cpu time spent up to now is 641.6 secs total energy = -4875.80626742 Ry Harris-Foulkes estimate = -4875.80633266 Ry estimated scf accuracy < 0.00096357 Ry total magnetization = 30.75 Bohr mag/cell absolute magnetization = 35.59 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 negative rho (up, down): 6.580E-04 5.000E-04 total cpu time spent up to now is 648.8 secs total energy = -4875.80628835 Ry Harris-Foulkes estimate = -4875.80632451 Ry estimated scf accuracy < 0.00125256 Ry total magnetization = 30.77 Bohr mag/cell absolute magnetization = 35.61 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 negative rho (up, down): 6.587E-04 5.028E-04 total cpu time spent up to now is 655.9 secs total energy = -4875.80630384 Ry Harris-Foulkes estimate = -4875.80634486 Ry estimated scf accuracy < 0.00428463 Ry total magnetization = 30.74 Bohr mag/cell absolute magnetization = 35.58 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 negative rho (up, down): 6.581E-04 5.009E-04 total cpu time spent up to now is 663.0 secs total energy = -4875.80630186 Ry Harris-Foulkes estimate = -4875.80634214 Ry estimated scf accuracy < 0.00047847 Ry total magnetization = 30.71 Bohr mag/cell absolute magnetization = 35.54 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.69E-08, avg # of iterations = 1.0 negative rho (up, down): 6.580E-04 5.008E-04 total cpu time spent up to now is 670.2 secs total energy = -4875.80630007 Ry Harris-Foulkes estimate = -4875.80632884 Ry estimated scf accuracy < 0.00073283 Ry total magnetization = 30.74 Bohr mag/cell absolute magnetization = 35.57 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.69E-08, avg # of iterations = 1.0 negative rho (up, down): 6.584E-04 5.021E-04 total cpu time spent up to now is 677.3 secs total energy = -4875.80632076 Ry Harris-Foulkes estimate = -4875.80632413 Ry estimated scf accuracy < 0.00070103 Ry total magnetization = 30.74 Bohr mag/cell absolute magnetization = 35.58 Bohr mag/cell iteration # 84 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.69E-08, avg # of iterations = 1.0 negative rho (up, down): 6.587E-04 5.031E-04 total cpu time spent up to now is 684.6 secs total energy = -4875.80633040 Ry Harris-Foulkes estimate = -4875.80633331 Ry estimated scf accuracy < 0.00025820 Ry total magnetization = 30.72 Bohr mag/cell absolute magnetization = 35.55 Bohr mag/cell iteration # 85 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.588E-04 5.038E-04 total cpu time spent up to now is 691.7 secs total energy = -4875.80633344 Ry Harris-Foulkes estimate = -4875.80634153 Ry estimated scf accuracy < 0.00096462 Ry total magnetization = 30.70 Bohr mag/cell absolute magnetization = 35.53 Bohr mag/cell iteration # 86 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.588E-04 5.039E-04 total cpu time spent up to now is 698.8 secs total energy = -4875.80633432 Ry Harris-Foulkes estimate = -4875.80634394 Ry estimated scf accuracy < 0.00021266 Ry total magnetization = 30.69 Bohr mag/cell absolute magnetization = 35.52 Bohr mag/cell iteration # 87 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.592E-04 5.053E-04 total cpu time spent up to now is 705.9 secs total energy = -4875.80634598 Ry Harris-Foulkes estimate = -4875.80634435 Ry estimated scf accuracy < 0.00029249 Ry total magnetization = 30.70 Bohr mag/cell absolute magnetization = 35.52 Bohr mag/cell iteration # 88 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.594E-04 5.063E-04 total cpu time spent up to now is 713.1 secs total energy = -4875.80635040 Ry Harris-Foulkes estimate = -4875.80635612 Ry estimated scf accuracy < 0.00024925 Ry total magnetization = 30.67 Bohr mag/cell absolute magnetization = 35.50 Bohr mag/cell iteration # 89 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.592E-04 5.058E-04 total cpu time spent up to now is 720.2 secs total energy = -4875.80633768 Ry Harris-Foulkes estimate = -4875.80636976 Ry estimated scf accuracy < 0.00062955 Ry total magnetization = 30.65 Bohr mag/cell absolute magnetization = 35.48 Bohr mag/cell iteration # 90 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.596E-04 5.074E-04 total cpu time spent up to now is 727.4 secs total energy = -4875.80634650 Ry Harris-Foulkes estimate = -4875.80636772 Ry estimated scf accuracy < 0.00221002 Ry total magnetization = 30.66 Bohr mag/cell absolute magnetization = 35.49 Bohr mag/cell iteration # 91 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.595E-04 5.071E-04 total cpu time spent up to now is 734.6 secs total energy = -4875.80635434 Ry Harris-Foulkes estimate = -4875.80636746 Ry estimated scf accuracy < 0.00022861 Ry total magnetization = 30.64 Bohr mag/cell absolute magnetization = 35.46 Bohr mag/cell iteration # 92 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.591E-04 5.060E-04 total cpu time spent up to now is 741.8 secs total energy = -4875.80633549 Ry Harris-Foulkes estimate = -4875.80636879 Ry estimated scf accuracy < 0.00059985 Ry total magnetization = 30.65 Bohr mag/cell absolute magnetization = 35.47 Bohr mag/cell iteration # 93 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.595E-04 5.073E-04 total cpu time spent up to now is 749.0 secs total energy = -4875.80634808 Ry Harris-Foulkes estimate = -4875.80636364 Ry estimated scf accuracy < 0.00119205 Ry total magnetization = 30.67 Bohr mag/cell absolute magnetization = 35.50 Bohr mag/cell iteration # 94 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.596E-04 5.075E-04 total cpu time spent up to now is 756.1 secs total energy = -4875.80635897 Ry Harris-Foulkes estimate = -4875.80636836 Ry estimated scf accuracy < 0.00025532 Ry total magnetization = 30.64 Bohr mag/cell absolute magnetization = 35.46 Bohr mag/cell iteration # 95 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.597E-04 5.080E-04 total cpu time spent up to now is 763.2 secs total energy = -4875.80636233 Ry Harris-Foulkes estimate = -4875.80636957 Ry estimated scf accuracy < 0.00074571 Ry total magnetization = 30.63 Bohr mag/cell absolute magnetization = 35.46 Bohr mag/cell iteration # 96 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.596E-04 5.078E-04 total cpu time spent up to now is 770.3 secs total energy = -4875.80636209 Ry Harris-Foulkes estimate = -4875.80636963 Ry estimated scf accuracy < 0.00012932 Ry total magnetization = 30.63 Bohr mag/cell absolute magnetization = 35.45 Bohr mag/cell iteration # 97 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 1.0 negative rho (up, down): 6.597E-04 5.082E-04 total cpu time spent up to now is 777.4 secs total energy = -4875.80636778 Ry Harris-Foulkes estimate = -4875.80636687 Ry estimated scf accuracy < 0.00011112 Ry total magnetization = 30.63 Bohr mag/cell absolute magnetization = 35.45 Bohr mag/cell iteration # 98 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 1.0 negative rho (up, down): 6.598E-04 5.085E-04 total cpu time spent up to now is 784.5 secs total energy = -4875.80637150 Ry Harris-Foulkes estimate = -4875.80637069 Ry estimated scf accuracy < 0.00005559 Ry total magnetization = 30.62 Bohr mag/cell absolute magnetization = 35.44 Bohr mag/cell iteration # 99 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.598E-04 5.088E-04 total cpu time spent up to now is 791.8 secs total energy = -4875.80637260 Ry Harris-Foulkes estimate = -4875.80637457 Ry estimated scf accuracy < 0.00008665 Ry total magnetization = 30.61 Bohr mag/cell absolute magnetization = 35.43 Bohr mag/cell iteration #100 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.598E-04 5.088E-04 Magnetic moment per site: atom: 1 charge: 7.3480 magn: 0.7232 constr: 0.0000 atom: 2 charge: 7.3477 magn: 0.7283 constr: 0.0000 atom: 3 charge: 7.3365 magn: 0.6673 constr: 0.0000 atom: 4 charge: 7.3365 magn: 0.6673 constr: 0.0000 atom: 5 charge: 7.3373 magn: 0.6326 constr: 0.0000 atom: 6 charge: 7.3370 magn: 0.6385 constr: 0.0000 atom: 7 charge: 7.3372 magn: 0.6410 constr: 0.0000 atom: 8 charge: 7.3365 magn: 0.6300 constr: 0.0000 atom: 9 charge: 7.3351 magn: 0.6749 constr: 0.0000 atom: 10 charge: 7.3322 magn: 0.6658 constr: 0.0000 atom: 11 charge: 7.3481 magn: 0.7052 constr: 0.0000 atom: 12 charge: 7.3594 magn: 0.6116 constr: 0.0000 atom: 13 charge: 7.3476 magn: 0.7295 constr: 0.0000 atom: 14 charge: 7.3480 magn: 0.7271 constr: 0.0000 atom: 15 charge: 7.3366 magn: 0.6673 constr: 0.0000 atom: 16 charge: 7.3367 magn: 0.6654 constr: 0.0000 atom: 17 charge: 7.3370 magn: 0.6424 constr: 0.0000 atom: 18 charge: 7.3370 magn: 0.6395 constr: 0.0000 atom: 19 charge: 7.3365 magn: 0.6477 constr: 0.0000 atom: 20 charge: 7.3364 magn: 0.6402 constr: 0.0000 atom: 21 charge: 7.3349 magn: 0.6680 constr: 0.0000 atom: 22 charge: 7.3370 magn: 0.6586 constr: 0.0000 atom: 23 charge: 7.3459 magn: 0.7094 constr: 0.0000 atom: 24 charge: 7.3532 magn: 0.7060 constr: 0.0000 atom: 25 charge: 7.3476 magn: 0.7303 constr: 0.0000 atom: 26 charge: 7.3478 magn: 0.7264 constr: 0.0000 atom: 27 charge: 7.3366 magn: 0.6693 constr: 0.0000 atom: 28 charge: 7.3367 magn: 0.6639 constr: 0.0000 atom: 29 charge: 7.3370 magn: 0.6426 constr: 0.0000 atom: 30 charge: 7.3371 magn: 0.6335 constr: 0.0000 atom: 31 charge: 7.3361 magn: 0.6304 constr: 0.0000 atom: 32 charge: 7.3364 magn: 0.6370 constr: 0.0000 atom: 33 charge: 7.3356 magn: 0.6628 constr: 0.0000 atom: 34 charge: 7.3399 magn: 0.6662 constr: 0.0000 atom: 35 charge: 7.3754 magn: 0.5614 constr: 0.0000 atom: 36 charge: 7.3547 magn: 0.6995 constr: 0.0000 atom: 37 charge: 7.3478 magn: 0.7286 constr: 0.0000 atom: 38 charge: 7.3475 magn: 0.7318 constr: 0.0000 atom: 39 charge: 7.3367 magn: 0.6663 constr: 0.0000 atom: 40 charge: 7.3366 magn: 0.6689 constr: 0.0000 atom: 41 charge: 7.3367 magn: 0.6473 constr: 0.0000 atom: 42 charge: 7.3370 magn: 0.6386 constr: 0.0000 atom: 43 charge: 7.3371 magn: 0.6320 constr: 0.0000 atom: 44 charge: 7.3371 magn: 0.6441 constr: 0.0000 atom: 45 charge: 7.3396 magn: 0.6555 constr: 0.0000 atom: 46 charge: 7.3372 magn: 0.6516 constr: 0.0000 atom: 47 charge: 7.3537 magn: 0.7129 constr: 0.0000 atom: 48 charge: 7.3476 magn: 0.7169 constr: 0.0000 atom: 49 charge: 1.3290 magn: 0.0069 constr: 0.0000 atom: 50 charge: 1.3370 magn: 0.0003 constr: 0.0000 atom: 51 charge: 0.4428 magn: -0.0000 constr: 0.0000 atom: 52 charge: 0.4458 magn: 0.0014 constr: 0.0000 atom: 53 charge: 0.4415 magn: -0.0002 constr: 0.0000 atom: 54 charge: 0.4336 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 798.9 secs total energy = -4875.80637075 Ry Harris-Foulkes estimate = -4875.80637895 Ry estimated scf accuracy < 0.00058727 Ry total magnetization = 30.60 Bohr mag/cell absolute magnetization = 35.42 Bohr mag/cell iteration #101 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.598E-04 5.088E-04 total cpu time spent up to now is 806.0 secs total energy = -4875.80637193 Ry Harris-Foulkes estimate = -4875.80637623 Ry estimated scf accuracy < 0.00007263 Ry total magnetization = 30.60 Bohr mag/cell absolute magnetization = 35.42 Bohr mag/cell iteration #102 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.600E-04 5.093E-04 total cpu time spent up to now is 813.3 secs total energy = -4875.80637337 Ry Harris-Foulkes estimate = -4875.80637853 Ry estimated scf accuracy < 0.00026700 Ry total magnetization = 30.60 Bohr mag/cell absolute magnetization = 35.42 Bohr mag/cell iteration #103 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.600E-04 5.095E-04 total cpu time spent up to now is 820.5 secs total energy = -4875.80637054 Ry Harris-Foulkes estimate = -4875.80638972 Ry estimated scf accuracy < 0.00089056 Ry total magnetization = 30.59 Bohr mag/cell absolute magnetization = 35.40 Bohr mag/cell iteration #104 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.599E-04 5.094E-04 total cpu time spent up to now is 827.7 secs total energy = -4875.80637536 Ry Harris-Foulkes estimate = -4875.80638355 Ry estimated scf accuracy < 0.00013657 Ry total magnetization = 30.58 Bohr mag/cell absolute magnetization = 35.39 Bohr mag/cell iteration #105 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.599E-04 5.095E-04 total cpu time spent up to now is 834.7 secs total energy = -4875.80637540 Ry Harris-Foulkes estimate = -4875.80638316 Ry estimated scf accuracy < 0.00067936 Ry total magnetization = 30.59 Bohr mag/cell absolute magnetization = 35.40 Bohr mag/cell iteration #106 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.599E-04 5.095E-04 total cpu time spent up to now is 841.9 secs total energy = -4875.80637706 Ry Harris-Foulkes estimate = -4875.80638123 Ry estimated scf accuracy < 0.00007878 Ry total magnetization = 30.58 Bohr mag/cell absolute magnetization = 35.40 Bohr mag/cell iteration #107 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.600E-04 5.096E-04 total cpu time spent up to now is 849.0 secs total energy = -4875.80637922 Ry Harris-Foulkes estimate = -4875.80638088 Ry estimated scf accuracy < 0.00009789 Ry total magnetization = 30.59 Bohr mag/cell absolute magnetization = 35.40 Bohr mag/cell iteration #108 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.600E-04 5.097E-04 total cpu time spent up to now is 856.2 secs total energy = -4875.80638220 Ry Harris-Foulkes estimate = -4875.80638145 Ry estimated scf accuracy < 0.00003483 Ry total magnetization = 30.58 Bohr mag/cell absolute magnetization = 35.39 Bohr mag/cell iteration #109 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.05E-09, avg # of iterations = 1.0 negative rho (up, down): 6.600E-04 5.097E-04 total cpu time spent up to now is 863.3 secs total energy = -4875.80638125 Ry Harris-Foulkes estimate = -4875.80638358 Ry estimated scf accuracy < 0.00004239 Ry total magnetization = 30.57 Bohr mag/cell absolute magnetization = 35.38 Bohr mag/cell iteration #110 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.05E-09, avg # of iterations = 1.0 negative rho (up, down): 6.600E-04 5.098E-04 total cpu time spent up to now is 870.6 secs total energy = -4875.80638140 Ry Harris-Foulkes estimate = -4875.80638387 Ry estimated scf accuracy < 0.00020611 Ry total magnetization = 30.57 Bohr mag/cell absolute magnetization = 35.38 Bohr mag/cell iteration #111 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.05E-09, avg # of iterations = 1.0 negative rho (up, down): 6.601E-04 5.099E-04 total cpu time spent up to now is 877.8 secs total energy = -4875.80638422 Ry Harris-Foulkes estimate = -4875.80638367 Ry estimated scf accuracy < 0.00003337 Ry total magnetization = 30.57 Bohr mag/cell absolute magnetization = 35.38 Bohr mag/cell iteration #112 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.601E-04 5.100E-04 total cpu time spent up to now is 884.9 secs total energy = -4875.80638392 Ry Harris-Foulkes estimate = -4875.80638602 Ry estimated scf accuracy < 0.00009456 Ry total magnetization = 30.56 Bohr mag/cell absolute magnetization = 35.37 Bohr mag/cell iteration #113 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.601E-04 5.102E-04 total cpu time spent up to now is 892.0 secs total energy = -4875.80638289 Ry Harris-Foulkes estimate = -4875.80638907 Ry estimated scf accuracy < 0.00029228 Ry total magnetization = 30.56 Bohr mag/cell absolute magnetization = 35.37 Bohr mag/cell iteration #114 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.601E-04 5.101E-04 total cpu time spent up to now is 899.1 secs total energy = -4875.80638467 Ry Harris-Foulkes estimate = -4875.80638773 Ry estimated scf accuracy < 0.00004841 Ry total magnetization = 30.55 Bohr mag/cell absolute magnetization = 35.36 Bohr mag/cell iteration #115 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.601E-04 5.102E-04 total cpu time spent up to now is 906.3 secs total energy = -4875.80638401 Ry Harris-Foulkes estimate = -4875.80638858 Ry estimated scf accuracy < 0.00040921 Ry total magnetization = 30.55 Bohr mag/cell absolute magnetization = 35.36 Bohr mag/cell iteration #116 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.601E-04 5.102E-04 total cpu time spent up to now is 913.5 secs total energy = -4875.80638485 Ry Harris-Foulkes estimate = -4875.80638771 Ry estimated scf accuracy < 0.00006602 Ry total magnetization = 30.55 Bohr mag/cell absolute magnetization = 35.36 Bohr mag/cell iteration #117 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.601E-04 5.103E-04 total cpu time spent up to now is 920.7 secs total energy = -4875.80638519 Ry Harris-Foulkes estimate = -4875.80638835 Ry estimated scf accuracy < 0.00011014 Ry total magnetization = 30.55 Bohr mag/cell absolute magnetization = 35.36 Bohr mag/cell iteration #118 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.103E-04 total cpu time spent up to now is 927.9 secs total energy = -4875.80638745 Ry Harris-Foulkes estimate = -4875.80638819 Ry estimated scf accuracy < 0.00003962 Ry total magnetization = 30.55 Bohr mag/cell absolute magnetization = 35.36 Bohr mag/cell iteration #119 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.104E-04 total cpu time spent up to now is 935.0 secs total energy = -4875.80638841 Ry Harris-Foulkes estimate = -4875.80638890 Ry estimated scf accuracy < 0.00002800 Ry total magnetization = 30.54 Bohr mag/cell absolute magnetization = 35.35 Bohr mag/cell iteration #120 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 1.0 negative rho (up, down): 6.601E-04 5.104E-04 total cpu time spent up to now is 942.1 secs total energy = -4875.80638666 Ry Harris-Foulkes estimate = -4875.80639027 Ry estimated scf accuracy < 0.00016064 Ry total magnetization = 30.54 Bohr mag/cell absolute magnetization = 35.34 Bohr mag/cell iteration #121 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.104E-04 total cpu time spent up to now is 949.2 secs total energy = -4875.80638825 Ry Harris-Foulkes estimate = -4875.80638828 Ry estimated scf accuracy < 0.00001848 Ry total magnetization = 30.54 Bohr mag/cell absolute magnetization = 35.35 Bohr mag/cell iteration #122 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.105E-04 total cpu time spent up to now is 956.4 secs total energy = -4875.80638985 Ry Harris-Foulkes estimate = -4875.80638886 Ry estimated scf accuracy < 0.00002186 Ry total magnetization = 30.54 Bohr mag/cell absolute magnetization = 35.35 Bohr mag/cell iteration #123 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.105E-04 total cpu time spent up to now is 963.5 secs total energy = -4875.80638881 Ry Harris-Foulkes estimate = -4875.80639102 Ry estimated scf accuracy < 0.00006751 Ry total magnetization = 30.53 Bohr mag/cell absolute magnetization = 35.33 Bohr mag/cell iteration #124 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.105E-04 total cpu time spent up to now is 970.7 secs total energy = -4875.80638909 Ry Harris-Foulkes estimate = -4875.80639001 Ry estimated scf accuracy < 0.00001585 Ry total magnetization = 30.53 Bohr mag/cell absolute magnetization = 35.34 Bohr mag/cell iteration #125 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.105E-04 total cpu time spent up to now is 977.7 secs total energy = -4875.80638815 Ry Harris-Foulkes estimate = -4875.80639090 Ry estimated scf accuracy < 0.00021730 Ry total magnetization = 30.53 Bohr mag/cell absolute magnetization = 35.34 Bohr mag/cell iteration #126 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.106E-04 total cpu time spent up to now is 984.8 secs total energy = -4875.80639006 Ry Harris-Foulkes estimate = -4875.80639020 Ry estimated scf accuracy < 0.00003656 Ry total magnetization = 30.53 Bohr mag/cell absolute magnetization = 35.34 Bohr mag/cell iteration #127 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.106E-04 total cpu time spent up to now is 992.0 secs total energy = -4875.80638975 Ry Harris-Foulkes estimate = -4875.80639168 Ry estimated scf accuracy < 0.00004953 Ry total magnetization = 30.52 Bohr mag/cell absolute magnetization = 35.33 Bohr mag/cell iteration #128 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.106E-04 total cpu time spent up to now is 999.1 secs total energy = -4875.80639071 Ry Harris-Foulkes estimate = -4875.80639146 Ry estimated scf accuracy < 0.00003096 Ry total magnetization = 30.52 Bohr mag/cell absolute magnetization = 35.33 Bohr mag/cell iteration #129 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.106E-04 total cpu time spent up to now is 1006.3 secs total energy = -4875.80639065 Ry Harris-Foulkes estimate = -4875.80639190 Ry estimated scf accuracy < 0.00002094 Ry total magnetization = 30.52 Bohr mag/cell absolute magnetization = 35.32 Bohr mag/cell iteration #130 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.106E-04 total cpu time spent up to now is 1013.4 secs total energy = -4875.80638948 Ry Harris-Foulkes estimate = -4875.80639218 Ry estimated scf accuracy < 0.00012696 Ry total magnetization = 30.52 Bohr mag/cell absolute magnetization = 35.32 Bohr mag/cell iteration #131 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.107E-04 total cpu time spent up to now is 1020.5 secs total energy = -4875.80639094 Ry Harris-Foulkes estimate = -4875.80639108 Ry estimated scf accuracy < 0.00002325 Ry total magnetization = 30.52 Bohr mag/cell absolute magnetization = 35.33 Bohr mag/cell iteration #132 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.107E-04 total cpu time spent up to now is 1027.7 secs total energy = -4875.80639148 Ry Harris-Foulkes estimate = -4875.80639151 Ry estimated scf accuracy < 0.00001941 Ry total magnetization = 30.52 Bohr mag/cell absolute magnetization = 35.32 Bohr mag/cell iteration #133 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.107E-04 total cpu time spent up to now is 1034.9 secs total energy = -4875.80639130 Ry Harris-Foulkes estimate = -4875.80639203 Ry estimated scf accuracy < 0.00002586 Ry total magnetization = 30.51 Bohr mag/cell absolute magnetization = 35.32 Bohr mag/cell iteration #134 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.107E-04 total cpu time spent up to now is 1042.1 secs total energy = -4875.80639173 Ry Harris-Foulkes estimate = -4875.80639185 Ry estimated scf accuracy < 0.00000931 Ry total magnetization = 30.51 Bohr mag/cell absolute magnetization = 35.32 Bohr mag/cell iteration #135 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.107E-04 total cpu time spent up to now is 1049.2 secs total energy = -4875.80639139 Ry Harris-Foulkes estimate = -4875.80639235 Ry estimated scf accuracy < 0.00006757 Ry total magnetization = 30.51 Bohr mag/cell absolute magnetization = 35.31 Bohr mag/cell iteration #136 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.107E-04 total cpu time spent up to now is 1056.4 secs total energy = -4875.80639207 Ry Harris-Foulkes estimate = -4875.80639210 Ry estimated scf accuracy < 0.00002002 Ry total magnetization = 30.51 Bohr mag/cell absolute magnetization = 35.31 Bohr mag/cell iteration #137 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.107E-04 total cpu time spent up to now is 1063.6 secs total energy = -4875.80639218 Ry Harris-Foulkes estimate = -4875.80639253 Ry estimated scf accuracy < 0.00001579 Ry total magnetization = 30.51 Bohr mag/cell absolute magnetization = 35.31 Bohr mag/cell iteration #138 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1070.7 secs total energy = -4875.80639235 Ry Harris-Foulkes estimate = -4875.80639275 Ry estimated scf accuracy < 0.00001335 Ry total magnetization = 30.50 Bohr mag/cell absolute magnetization = 35.31 Bohr mag/cell iteration #139 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1077.9 secs total energy = -4875.80639270 Ry Harris-Foulkes estimate = -4875.80639279 Ry estimated scf accuracy < 0.00000805 Ry total magnetization = 30.50 Bohr mag/cell absolute magnetization = 35.30 Bohr mag/cell iteration #140 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.108E-04 total cpu time spent up to now is 1085.0 secs total energy = -4875.80639167 Ry Harris-Foulkes estimate = -4875.80639327 Ry estimated scf accuracy < 0.00005089 Ry total magnetization = 30.50 Bohr mag/cell absolute magnetization = 35.30 Bohr mag/cell iteration #141 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1092.0 secs total energy = -4875.80639204 Ry Harris-Foulkes estimate = -4875.80639280 Ry estimated scf accuracy < 0.00003390 Ry total magnetization = 30.51 Bohr mag/cell absolute magnetization = 35.31 Bohr mag/cell iteration #142 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1099.1 secs total energy = -4875.80639274 Ry Harris-Foulkes estimate = -4875.80639293 Ry estimated scf accuracy < 0.00002160 Ry total magnetization = 30.50 Bohr mag/cell absolute magnetization = 35.31 Bohr mag/cell iteration #143 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1106.3 secs total energy = -4875.80639248 Ry Harris-Foulkes estimate = -4875.80639335 Ry estimated scf accuracy < 0.00001697 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.30 Bohr mag/cell iteration #144 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1113.4 secs total energy = -4875.80639274 Ry Harris-Foulkes estimate = -4875.80639296 Ry estimated scf accuracy < 0.00000758 Ry total magnetization = 30.50 Bohr mag/cell absolute magnetization = 35.30 Bohr mag/cell iteration #145 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1120.5 secs total energy = -4875.80639252 Ry Harris-Foulkes estimate = -4875.80639314 Ry estimated scf accuracy < 0.00003709 Ry total magnetization = 30.50 Bohr mag/cell absolute magnetization = 35.30 Bohr mag/cell iteration #146 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1128.0 secs total energy = -4875.80639297 Ry Harris-Foulkes estimate = -4875.80639292 Ry estimated scf accuracy < 0.00000819 Ry total magnetization = 30.50 Bohr mag/cell absolute magnetization = 35.30 Bohr mag/cell iteration #147 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1135.2 secs total energy = -4875.80639303 Ry Harris-Foulkes estimate = -4875.80639317 Ry estimated scf accuracy < 0.00000569 Ry total magnetization = 30.50 Bohr mag/cell absolute magnetization = 35.30 Bohr mag/cell iteration #148 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1142.5 secs total energy = -4875.80639312 Ry Harris-Foulkes estimate = -4875.80639319 Ry estimated scf accuracy < 0.00000347 Ry total magnetization = 30.50 Bohr mag/cell absolute magnetization = 35.30 Bohr mag/cell iteration #149 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.03E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1149.7 secs total energy = -4875.80639316 Ry Harris-Foulkes estimate = -4875.80639323 Ry estimated scf accuracy < 0.00000223 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #150 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1156.8 secs total energy = -4875.80639313 Ry Harris-Foulkes estimate = -4875.80639331 Ry estimated scf accuracy < 0.00001175 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #151 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1164.0 secs total energy = -4875.80639321 Ry Harris-Foulkes estimate = -4875.80639349 Ry estimated scf accuracy < 0.00001513 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #152 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1171.2 secs total energy = -4875.80639327 Ry Harris-Foulkes estimate = -4875.80639355 Ry estimated scf accuracy < 0.00000955 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #153 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1178.3 secs total energy = -4875.80639330 Ry Harris-Foulkes estimate = -4875.80639348 Ry estimated scf accuracy < 0.00000479 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #154 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1185.5 secs total energy = -4875.80639335 Ry Harris-Foulkes estimate = -4875.80639349 Ry estimated scf accuracy < 0.00000514 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #155 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1192.5 secs total energy = -4875.80639326 Ry Harris-Foulkes estimate = -4875.80639358 Ry estimated scf accuracy < 0.00002167 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #156 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1199.8 secs total energy = -4875.80639340 Ry Harris-Foulkes estimate = -4875.80639351 Ry estimated scf accuracy < 0.00000724 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #157 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1206.9 secs total energy = -4875.80639348 Ry Harris-Foulkes estimate = -4875.80639354 Ry estimated scf accuracy < 0.00000329 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #158 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1214.0 secs total energy = -4875.80639348 Ry Harris-Foulkes estimate = -4875.80639358 Ry estimated scf accuracy < 0.00000246 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #159 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1221.2 secs total energy = -4875.80639356 Ry Harris-Foulkes estimate = -4875.80639354 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #160 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1228.3 secs total energy = -4875.80639357 Ry Harris-Foulkes estimate = -4875.80639361 Ry estimated scf accuracy < 0.00000322 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #161 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1235.5 secs total energy = -4875.80639355 Ry Harris-Foulkes estimate = -4875.80639368 Ry estimated scf accuracy < 0.00000538 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #162 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1242.6 secs total energy = -4875.80639362 Ry Harris-Foulkes estimate = -4875.80639368 Ry estimated scf accuracy < 0.00000270 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #163 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1249.7 secs total energy = -4875.80639359 Ry Harris-Foulkes estimate = -4875.80639370 Ry estimated scf accuracy < 0.00000242 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #164 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1256.8 secs total energy = -4875.80639360 Ry Harris-Foulkes estimate = -4875.80639370 Ry estimated scf accuracy < 0.00000312 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #165 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.108E-04 total cpu time spent up to now is 1263.9 secs total energy = -4875.80639355 Ry Harris-Foulkes estimate = -4875.80639376 Ry estimated scf accuracy < 0.00001554 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #166 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1271.1 secs total energy = -4875.80639367 Ry Harris-Foulkes estimate = -4875.80639375 Ry estimated scf accuracy < 0.00000566 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #167 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1278.4 secs total energy = -4875.80639369 Ry Harris-Foulkes estimate = -4875.80639380 Ry estimated scf accuracy < 0.00000232 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #168 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1285.5 secs total energy = -4875.80639368 Ry Harris-Foulkes estimate = -4875.80639377 Ry estimated scf accuracy < 0.00000203 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #169 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1292.7 secs total energy = -4875.80639371 Ry Harris-Foulkes estimate = -4875.80639374 Ry estimated scf accuracy < 0.00000123 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #170 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1299.8 secs total energy = -4875.80639377 Ry Harris-Foulkes estimate = -4875.80639374 Ry estimated scf accuracy < 0.00000110 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #171 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1307.2 secs total energy = -4875.80639378 Ry Harris-Foulkes estimate = -4875.80639381 Ry estimated scf accuracy < 0.00000200 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #172 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1314.3 secs total energy = -4875.80639374 Ry Harris-Foulkes estimate = -4875.80639382 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #173 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1321.5 secs total energy = -4875.80639378 Ry Harris-Foulkes estimate = -4875.80639378 Ry estimated scf accuracy < 0.00000083 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #174 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1328.7 secs total energy = -4875.80639380 Ry Harris-Foulkes estimate = -4875.80639381 Ry estimated scf accuracy < 0.00000075 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #175 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1335.8 secs total energy = -4875.80639380 Ry Harris-Foulkes estimate = -4875.80639385 Ry estimated scf accuracy < 0.00000630 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #176 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1343.0 secs total energy = -4875.80639380 Ry Harris-Foulkes estimate = -4875.80639388 Ry estimated scf accuracy < 0.00000301 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #177 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1350.1 secs total energy = -4875.80639383 Ry Harris-Foulkes estimate = -4875.80639386 Ry estimated scf accuracy < 0.00000104 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #178 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1357.3 secs total energy = -4875.80639380 Ry Harris-Foulkes estimate = -4875.80639388 Ry estimated scf accuracy < 0.00000140 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #179 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1364.4 secs total energy = -4875.80639383 Ry Harris-Foulkes estimate = -4875.80639385 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #180 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1371.6 secs total energy = -4875.80639386 Ry Harris-Foulkes estimate = -4875.80639387 Ry estimated scf accuracy < 0.00000131 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration #181 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1378.7 secs total energy = -4875.80639385 Ry Harris-Foulkes estimate = -4875.80639390 Ry estimated scf accuracy < 0.00000136 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #182 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1385.8 secs total energy = -4875.80639386 Ry Harris-Foulkes estimate = -4875.80639389 Ry estimated scf accuracy < 0.00000079 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #183 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1393.0 secs total energy = -4875.80639387 Ry Harris-Foulkes estimate = -4875.80639389 Ry estimated scf accuracy < 0.00000089 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #184 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1400.2 secs total energy = -4875.80639388 Ry Harris-Foulkes estimate = -4875.80639388 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #185 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1407.3 secs total energy = -4875.80639389 Ry Harris-Foulkes estimate = -4875.80639390 Ry estimated scf accuracy < 0.00000228 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #186 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1414.5 secs total energy = -4875.80639390 Ry Harris-Foulkes estimate = -4875.80639391 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #187 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1421.6 secs total energy = -4875.80639390 Ry Harris-Foulkes estimate = -4875.80639392 Ry estimated scf accuracy < 0.00000045 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #188 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1428.8 secs total energy = -4875.80639389 Ry Harris-Foulkes estimate = -4875.80639391 Ry estimated scf accuracy < 0.00000076 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #189 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1436.0 secs total energy = -4875.80639389 Ry Harris-Foulkes estimate = -4875.80639392 Ry estimated scf accuracy < 0.00000110 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #190 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1443.1 secs total energy = -4875.80639392 Ry Harris-Foulkes estimate = -4875.80639392 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #191 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1450.3 secs total energy = -4875.80639392 Ry Harris-Foulkes estimate = -4875.80639394 Ry estimated scf accuracy < 0.00000073 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #192 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1457.4 secs total energy = -4875.80639389 Ry Harris-Foulkes estimate = -4875.80639394 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #193 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1464.6 secs total energy = -4875.80639390 Ry Harris-Foulkes estimate = -4875.80639392 Ry estimated scf accuracy < 0.00000111 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #194 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1471.8 secs total energy = -4875.80639392 Ry Harris-Foulkes estimate = -4875.80639393 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #195 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1478.9 secs total energy = -4875.80639393 Ry Harris-Foulkes estimate = -4875.80639394 Ry estimated scf accuracy < 0.00000162 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #196 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1486.0 secs total energy = -4875.80639393 Ry Harris-Foulkes estimate = -4875.80639394 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #197 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1493.2 secs total energy = -4875.80639393 Ry Harris-Foulkes estimate = -4875.80639393 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #198 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1500.3 secs total energy = -4875.80639393 Ry Harris-Foulkes estimate = -4875.80639394 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #199 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1507.4 secs total energy = -4875.80639394 Ry Harris-Foulkes estimate = -4875.80639394 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #200 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 Magnetic moment per site: atom: 1 charge: 7.3481 magn: 0.7204 constr: 0.0000 atom: 2 charge: 7.3478 magn: 0.7253 constr: 0.0000 atom: 3 charge: 7.3367 magn: 0.6615 constr: 0.0000 atom: 4 charge: 7.3367 magn: 0.6625 constr: 0.0000 atom: 5 charge: 7.3375 magn: 0.6272 constr: 0.0000 atom: 6 charge: 7.3372 magn: 0.6325 constr: 0.0000 atom: 7 charge: 7.3373 magn: 0.6347 constr: 0.0000 atom: 8 charge: 7.3367 magn: 0.6236 constr: 0.0000 atom: 9 charge: 7.3352 magn: 0.6705 constr: 0.0000 atom: 10 charge: 7.3323 magn: 0.6593 constr: 0.0000 atom: 11 charge: 7.3482 magn: 0.7012 constr: 0.0000 atom: 12 charge: 7.3596 magn: 0.6066 constr: 0.0000 atom: 13 charge: 7.3477 magn: 0.7263 constr: 0.0000 atom: 14 charge: 7.3481 magn: 0.7235 constr: 0.0000 atom: 15 charge: 7.3367 magn: 0.6609 constr: 0.0000 atom: 16 charge: 7.3368 magn: 0.6599 constr: 0.0000 atom: 17 charge: 7.3371 magn: 0.6365 constr: 0.0000 atom: 18 charge: 7.3371 magn: 0.6323 constr: 0.0000 atom: 19 charge: 7.3366 magn: 0.6416 constr: 0.0000 atom: 20 charge: 7.3366 magn: 0.6339 constr: 0.0000 atom: 21 charge: 7.3351 magn: 0.6624 constr: 0.0000 atom: 22 charge: 7.3371 magn: 0.6522 constr: 0.0000 atom: 23 charge: 7.3461 magn: 0.7051 constr: 0.0000 atom: 24 charge: 7.3534 magn: 0.7022 constr: 0.0000 atom: 25 charge: 7.3477 magn: 0.7268 constr: 0.0000 atom: 26 charge: 7.3480 magn: 0.7241 constr: 0.0000 atom: 27 charge: 7.3367 magn: 0.6642 constr: 0.0000 atom: 28 charge: 7.3368 magn: 0.6584 constr: 0.0000 atom: 29 charge: 7.3372 magn: 0.6367 constr: 0.0000 atom: 30 charge: 7.3372 magn: 0.6281 constr: 0.0000 atom: 31 charge: 7.3362 magn: 0.6244 constr: 0.0000 atom: 32 charge: 7.3365 magn: 0.6306 constr: 0.0000 atom: 33 charge: 7.3357 magn: 0.6569 constr: 0.0000 atom: 34 charge: 7.3400 magn: 0.6609 constr: 0.0000 atom: 35 charge: 7.3755 magn: 0.5561 constr: 0.0000 atom: 36 charge: 7.3548 magn: 0.6964 constr: 0.0000 atom: 37 charge: 7.3480 magn: 0.7246 constr: 0.0000 atom: 38 charge: 7.3476 magn: 0.7287 constr: 0.0000 atom: 39 charge: 7.3368 magn: 0.6606 constr: 0.0000 atom: 40 charge: 7.3368 magn: 0.6626 constr: 0.0000 atom: 41 charge: 7.3368 magn: 0.6397 constr: 0.0000 atom: 42 charge: 7.3371 magn: 0.6327 constr: 0.0000 atom: 43 charge: 7.3372 magn: 0.6259 constr: 0.0000 atom: 44 charge: 7.3372 magn: 0.6381 constr: 0.0000 atom: 45 charge: 7.3397 magn: 0.6494 constr: 0.0000 atom: 46 charge: 7.3373 magn: 0.6452 constr: 0.0000 atom: 47 charge: 7.3538 magn: 0.7094 constr: 0.0000 atom: 48 charge: 7.3478 magn: 0.7125 constr: 0.0000 atom: 49 charge: 1.3290 magn: 0.0068 constr: 0.0000 atom: 50 charge: 1.3370 magn: 0.0002 constr: 0.0000 atom: 51 charge: 0.4428 magn: -0.0000 constr: 0.0000 atom: 52 charge: 0.4459 magn: 0.0014 constr: 0.0000 atom: 53 charge: 0.4415 magn: -0.0002 constr: 0.0000 atom: 54 charge: 0.4336 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 1514.5 secs total energy = -4875.80639394 Ry Harris-Foulkes estimate = -4875.80639395 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #201 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1521.7 secs total energy = -4875.80639394 Ry Harris-Foulkes estimate = -4875.80639395 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #202 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1528.8 secs total energy = -4875.80639394 Ry Harris-Foulkes estimate = -4875.80639395 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #203 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1535.9 secs total energy = -4875.80639394 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000065 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #204 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1543.1 secs total energy = -4875.80639394 Ry Harris-Foulkes estimate = -4875.80639395 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #205 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1550.2 secs total energy = -4875.80639394 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000131 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #206 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1557.4 secs total energy = -4875.80639395 Ry Harris-Foulkes estimate = -4875.80639395 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #207 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1564.5 secs total energy = -4875.80639395 Ry Harris-Foulkes estimate = -4875.80639395 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #208 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1571.5 secs total energy = -4875.80639395 Ry Harris-Foulkes estimate = -4875.80639395 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #209 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1578.7 secs total energy = -4875.80639395 Ry Harris-Foulkes estimate = -4875.80639395 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #210 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1585.8 secs total energy = -4875.80639395 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #211 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1592.9 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #212 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1600.0 secs total energy = -4875.80639395 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #213 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1607.2 secs total energy = -4875.80639395 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #214 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1614.3 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #215 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1621.5 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #216 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1628.7 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #217 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1635.9 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #218 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1643.0 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #219 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1650.2 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #220 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1657.5 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #221 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1664.7 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #222 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1671.8 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #223 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1679.0 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #224 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1686.2 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #225 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1693.4 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #226 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1700.6 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #227 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1707.7 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #228 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1714.8 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #229 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1721.9 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #230 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1729.3 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #231 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1736.5 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #232 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1743.6 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #233 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1750.8 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639396 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration #234 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1758.0 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #235 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1765.3 secs total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #236 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1772.5 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #237 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1779.7 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #238 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1786.9 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #239 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1794.1 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #240 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1801.3 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #241 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1808.4 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #242 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1815.5 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #243 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1822.7 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #244 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1829.9 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #245 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1837.0 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #246 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1844.2 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #247 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1851.3 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #248 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 total cpu time spent up to now is 1858.5 secs total energy = -4875.80639397 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration #249 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.14E-12, avg # of iterations = 1.0 negative rho (up, down): 6.603E-04 5.109E-04 Magnetic moment per site: atom: 1 charge: 7.3481 magn: 0.7204 constr: 0.0000 atom: 2 charge: 7.3478 magn: 0.7253 constr: 0.0000 atom: 3 charge: 7.3367 magn: 0.6613 constr: 0.0000 atom: 4 charge: 7.3367 magn: 0.6624 constr: 0.0000 atom: 5 charge: 7.3375 magn: 0.6271 constr: 0.0000 atom: 6 charge: 7.3372 magn: 0.6323 constr: 0.0000 atom: 7 charge: 7.3374 magn: 0.6345 constr: 0.0000 atom: 8 charge: 7.3367 magn: 0.6233 constr: 0.0000 atom: 9 charge: 7.3352 magn: 0.6704 constr: 0.0000 atom: 10 charge: 7.3323 magn: 0.6591 constr: 0.0000 atom: 11 charge: 7.3482 magn: 0.7012 constr: 0.0000 atom: 12 charge: 7.3596 magn: 0.6065 constr: 0.0000 atom: 13 charge: 7.3477 magn: 0.7262 constr: 0.0000 atom: 14 charge: 7.3481 magn: 0.7233 constr: 0.0000 atom: 15 charge: 7.3367 magn: 0.6607 constr: 0.0000 atom: 16 charge: 7.3368 magn: 0.6597 constr: 0.0000 atom: 17 charge: 7.3372 magn: 0.6362 constr: 0.0000 atom: 18 charge: 7.3371 magn: 0.6320 constr: 0.0000 atom: 19 charge: 7.3366 magn: 0.6414 constr: 0.0000 atom: 20 charge: 7.3366 magn: 0.6337 constr: 0.0000 atom: 21 charge: 7.3351 magn: 0.6623 constr: 0.0000 atom: 22 charge: 7.3371 magn: 0.6520 constr: 0.0000 atom: 23 charge: 7.3461 magn: 0.7050 constr: 0.0000 atom: 24 charge: 7.3534 magn: 0.7022 constr: 0.0000 atom: 25 charge: 7.3477 magn: 0.7268 constr: 0.0000 atom: 26 charge: 7.3479 magn: 0.7241 constr: 0.0000 atom: 27 charge: 7.3367 magn: 0.6640 constr: 0.0000 atom: 28 charge: 7.3368 magn: 0.6582 constr: 0.0000 atom: 29 charge: 7.3372 magn: 0.6365 constr: 0.0000 atom: 30 charge: 7.3372 magn: 0.6280 constr: 0.0000 atom: 31 charge: 7.3362 magn: 0.6242 constr: 0.0000 atom: 32 charge: 7.3365 magn: 0.6304 constr: 0.0000 atom: 33 charge: 7.3357 magn: 0.6568 constr: 0.0000 atom: 34 charge: 7.3400 magn: 0.6607 constr: 0.0000 atom: 35 charge: 7.3755 magn: 0.5560 constr: 0.0000 atom: 36 charge: 7.3548 magn: 0.6963 constr: 0.0000 atom: 37 charge: 7.3480 magn: 0.7245 constr: 0.0000 atom: 38 charge: 7.3477 magn: 0.7286 constr: 0.0000 atom: 39 charge: 7.3368 magn: 0.6605 constr: 0.0000 atom: 40 charge: 7.3368 magn: 0.6624 constr: 0.0000 atom: 41 charge: 7.3369 magn: 0.6394 constr: 0.0000 atom: 42 charge: 7.3371 magn: 0.6325 constr: 0.0000 atom: 43 charge: 7.3372 magn: 0.6257 constr: 0.0000 atom: 44 charge: 7.3372 magn: 0.6379 constr: 0.0000 atom: 45 charge: 7.3397 magn: 0.6492 constr: 0.0000 atom: 46 charge: 7.3373 magn: 0.6450 constr: 0.0000 atom: 47 charge: 7.3538 magn: 0.7094 constr: 0.0000 atom: 48 charge: 7.3478 magn: 0.7124 constr: 0.0000 atom: 49 charge: 1.3290 magn: 0.0068 constr: 0.0000 atom: 50 charge: 1.3370 magn: 0.0002 constr: 0.0000 atom: 51 charge: 0.4428 magn: -0.0000 constr: 0.0000 atom: 52 charge: 0.4459 magn: 0.0014 constr: 0.0000 atom: 53 charge: 0.4415 magn: -0.0002 constr: 0.0000 atom: 54 charge: 0.4336 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 1865.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6878 -14.2849 -8.4039 -7.1926 -6.3399 -6.0423 -5.4386 -4.4074 -3.9323 -3.4823 -3.4786 -3.4767 -3.4605 -2.8165 -2.8078 -2.7997 -2.7944 -2.6546 -2.2422 -2.2413 -2.2395 -2.2378 -2.0850 -2.0735 -2.0312 -2.0249 -1.9979 -1.9950 -1.9937 -1.9891 -1.9270 -1.9004 -1.8930 -1.8461 -1.6538 -1.6412 -1.5672 -1.5505 -1.5487 -1.4959 -1.3986 -1.3975 -1.3915 -1.3172 -1.2650 -1.2369 -1.2287 -1.2090 -1.2045 -1.1924 -1.1646 -1.1133 -1.1107 -1.1032 -1.0901 -1.0671 -0.9554 -0.8959 -0.8329 -0.8198 -0.8084 -0.7564 -0.7524 -0.7494 -0.7467 -0.7439 -0.6648 -0.6637 -0.6606 -0.6574 -0.6530 -0.6505 -0.6440 -0.6422 -0.6298 -0.6170 -0.5487 -0.5369 -0.5250 -0.5198 -0.5158 -0.5056 -0.5051 -0.5030 -0.4976 -0.4938 -0.4889 -0.4705 -0.3977 -0.2938 -0.2847 -0.2752 -0.2620 -0.2293 -0.2271 -0.2238 -0.2116 -0.1337 -0.1323 -0.1311 -0.1235 -0.0774 -0.0547 -0.0295 -0.0176 0.0013 0.0240 0.0252 0.0277 0.0295 0.0390 0.0588 0.0756 0.1002 0.1101 0.1854 0.1939 0.2057 0.2127 0.2138 0.2272 0.2304 0.2355 0.2400 0.2476 0.2582 0.2604 0.2954 0.3052 0.3287 0.3439 0.4343 0.4425 0.4447 0.4469 0.4733 0.4905 0.5826 0.6087 0.6245 0.6314 0.6351 0.6792 0.7008 0.7014 0.7036 0.7041 0.7167 0.7263 0.7584 0.7736 0.7986 0.8152 0.8312 0.8324 0.8576 0.8644 0.8823 0.8952 0.9196 0.9239 0.9311 0.9345 0.9414 0.9545 0.9739 0.9792 0.9866 0.9919 0.9997 1.0016 1.0074 1.0086 1.0312 1.0510 1.0749 1.0877 1.0950 1.1037 1.1132 1.1242 1.1256 1.1468 1.1693 1.1747 1.1823 1.1944 1.2095 1.2134 1.2244 1.2365 1.2430 1.2576 1.2658 1.2795 1.2869 1.3085 1.3141 1.3782 1.3808 1.4010 1.4124 1.4366 1.4427 1.4482 1.4498 1.4513 1.4552 1.4581 1.4590 1.4640 1.5978 1.6033 1.6173 1.6220 1.6245 1.6369 1.6382 1.6458 1.6978 1.7072 1.7180 1.7453 1.7607 1.7709 1.7748 1.7799 1.7922 1.7942 1.8127 1.8173 1.8265 1.8484 1.8527 1.8560 1.8771 1.9254 1.9334 1.9342 1.9397 1.9473 1.9521 1.9523 1.9562 1.9695 1.9899 2.0009 2.0405 2.0438 2.0475 2.0523 2.0736 2.0759 2.1139 2.1160 2.1417 2.1447 2.1612 2.3577 2.3646 2.6533 2.6757 2.6836 2.7077 2.7645 2.7711 2.8078 2.8896 3.1955 3.3493 3.3626 3.3733 3.4218 3.5113 3.5191 3.5204 3.5799 3.7539 3.7745 3.7978 4.0563 4.2172 4.8507 5.1764 5.2948 5.3560 5.4865 5.4989 5.6629 5.8228 6.0927 6.4888 6.5977 6.7204 6.8698 6.9343 6.9863 7.0800 7.0802 7.1068 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6878 -14.2849 -8.4058 -7.1906 -6.0931 -5.9251 -5.1214 -4.9485 -4.3662 -4.0934 -3.6887 -3.2259 -3.2235 -2.9250 -2.6637 -2.6566 -2.5972 -2.5955 -2.4264 -2.3904 -2.3816 -2.2792 -2.1163 -2.1110 -2.0108 -1.9926 -1.9750 -1.8933 -1.8571 -1.8501 -1.7859 -1.7733 -1.7616 -1.7186 -1.5905 -1.5154 -1.4992 -1.4582 -1.4447 -1.4354 -1.4245 -1.4185 -1.4053 -1.3683 -1.3301 -1.2765 -1.2193 -1.2137 -1.1950 -1.1707 -1.1600 -1.1513 -1.1439 -1.1203 -1.1002 -1.0649 -1.0505 -1.0431 -1.0238 -1.0029 -0.9983 -0.9941 -0.9786 -0.9347 -0.9179 -0.8745 -0.8178 -0.7280 -0.7214 -0.6707 -0.6480 -0.6415 -0.6357 -0.6115 -0.6068 -0.6010 -0.5858 -0.5790 -0.5653 -0.5203 -0.4364 -0.4257 -0.4162 -0.4086 -0.3909 -0.3447 -0.3378 -0.3324 -0.2884 -0.2847 -0.2483 -0.2429 -0.2278 -0.2235 -0.1923 -0.1909 -0.1674 -0.1632 -0.1142 -0.0868 -0.0722 -0.0347 0.0140 0.0399 0.0465 0.0553 0.0597 0.0618 0.0749 0.0776 0.0820 0.0959 0.1202 0.1665 0.1868 0.1924 0.2051 0.2176 0.2222 0.2429 0.2441 0.2578 0.2651 0.2765 0.2842 0.2998 0.3124 0.3232 0.3610 0.3781 0.3824 0.3867 0.3928 0.3958 0.4125 0.4248 0.4314 0.4413 0.4654 0.5452 0.5560 0.5729 0.5768 0.5875 0.5958 0.6025 0.6161 0.6254 0.6332 0.6438 0.6492 0.6599 0.6799 0.7023 0.7323 0.8188 0.8228 0.8362 0.8548 0.8762 0.8797 0.8914 0.9074 0.9097 0.9134 0.9159 0.9250 0.9471 0.9842 1.0136 1.0344 1.0373 1.0577 1.0675 1.0839 1.1022 1.1371 1.1453 1.1527 1.1697 1.1796 1.2010 1.2165 1.2383 1.2531 1.2607 1.2901 1.2991 1.3141 1.3377 1.3534 1.3639 1.3734 1.3863 1.3970 1.4050 1.4187 1.4238 1.4289 1.4360 1.4567 1.4724 1.4798 1.4956 1.5039 1.5100 1.5153 1.5349 1.5387 1.5798 1.5887 1.5952 1.6127 1.6148 1.6223 1.6253 1.6359 1.6653 1.6822 1.6939 1.7038 1.7108 1.7204 1.7333 1.7430 1.7737 1.7753 1.7800 1.7825 1.7843 1.7937 1.8029 1.8145 1.8219 1.8340 1.8373 1.8613 1.8630 1.8694 1.8875 1.8918 1.8966 1.8984 1.9023 1.9310 1.9448 1.9528 1.9549 1.9573 1.9746 1.9803 1.9962 2.0251 2.0458 2.0608 2.0723 2.1319 2.1544 2.1810 2.3743 2.3808 2.4212 2.4259 2.5502 2.5636 2.5943 2.6194 2.6767 2.8339 3.0653 3.5794 3.6206 3.7630 3.7837 3.8525 3.9176 4.0566 4.2773 4.6901 4.8606 4.8902 5.1002 5.1722 5.2100 5.2298 5.3265 5.3796 5.6025 5.8093 5.9146 6.1620 6.3662 6.3881 6.6834 6.7986 6.8744 6.9898 7.0727 7.1641 7.2549 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6876 -14.2858 -8.4058 -7.1898 -6.0409 -5.6129 -4.8249 -4.6506 -4.6304 -4.3017 -3.8879 -3.8335 -3.7514 -3.4512 -3.1826 -2.8167 -2.7474 -2.4542 -2.2282 -2.0813 -2.0806 -1.8537 -1.8356 -1.8338 -1.8288 -1.8247 -1.8201 -1.7749 -1.7157 -1.7117 -1.7041 -1.6864 -1.6843 -1.6618 -1.4865 -1.4748 -1.4432 -1.4327 -1.4119 -1.4026 -1.3861 -1.3545 -1.3322 -1.3155 -1.3115 -1.3020 -1.2966 -1.2949 -1.2817 -1.2538 -1.2415 -1.2229 -1.2182 -1.2083 -1.1946 -1.1923 -1.1405 -1.0986 -1.0631 -1.0468 -1.0212 -1.0116 -0.9916 -0.9139 -0.9114 -0.8757 -0.8620 -0.8184 -0.7934 -0.7694 -0.7351 -0.7273 -0.7172 -0.6641 -0.6551 -0.6402 -0.6151 -0.5929 -0.5710 -0.4559 -0.4344 -0.4300 -0.4214 -0.4105 -0.4080 -0.3933 -0.3588 -0.3382 -0.3125 -0.2986 -0.2900 -0.2747 -0.2639 -0.2552 -0.1153 -0.1047 -0.0983 -0.0405 -0.0245 -0.0043 0.0045 0.0115 0.0225 0.0263 0.0362 0.0458 0.0608 0.0657 0.0777 0.0879 0.0977 0.1120 0.1304 0.1491 0.1845 0.2014 0.2094 0.2164 0.2292 0.2647 0.2690 0.2753 0.2935 0.3045 0.3204 0.3308 0.3349 0.3368 0.3500 0.3517 0.3552 0.3607 0.3979 0.4125 0.4229 0.4246 0.4288 0.4305 0.4420 0.4606 0.5111 0.5284 0.5391 0.5437 0.5941 0.5987 0.6195 0.6307 0.6505 0.6583 0.6632 0.6688 0.6883 0.7102 0.7316 0.7321 0.7552 0.7809 0.8013 0.8310 0.8386 0.8613 0.8653 0.8940 0.8966 0.9048 0.9072 0.9163 0.9345 0.9401 0.9789 1.0002 1.0050 1.0306 1.0364 1.0470 1.0687 1.0993 1.1086 1.1197 1.1309 1.1735 1.1821 1.1924 1.1954 1.2250 1.2501 1.2550 1.2602 1.2725 1.2808 1.2971 1.3063 1.3224 1.3273 1.3353 1.3402 1.3525 1.3866 1.4015 1.4155 1.4262 1.4431 1.4665 1.4746 1.4899 1.5012 1.5088 1.5158 1.5432 1.5496 1.5600 1.5705 1.5786 1.5822 1.5957 1.6007 1.6070 1.6421 1.6659 1.6736 1.7057 1.7218 1.7281 1.7446 1.7705 1.7978 1.8095 1.8167 1.8338 1.8422 1.8588 1.8616 1.8646 1.8674 1.8783 1.8816 1.8872 1.8912 1.8949 1.9252 1.9402 1.9423 1.9595 1.9673 1.9698 1.9705 1.9728 1.9755 1.9796 1.9821 1.9841 1.9887 1.9916 1.9966 2.0298 2.0561 2.0833 2.0845 2.1312 2.5485 2.5839 2.7091 2.7177 2.8069 3.0720 3.3356 3.4065 3.8193 3.8216 3.8797 3.9923 4.1086 4.1222 4.3169 4.3526 4.4111 4.4867 4.5104 4.6420 4.7271 4.7565 5.0744 5.3129 5.5242 5.6644 5.7061 5.7306 5.7586 6.0208 6.1455 6.1884 6.2243 6.2816 6.4827 6.5553 6.6211 6.6940 6.8090 6.9977 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6876 -14.2859 -8.4041 -7.1914 -6.0764 -5.9251 -5.1257 -4.9508 -4.3747 -4.0875 -3.6930 -3.2283 -3.2203 -2.9301 -2.6678 -2.6541 -2.5967 -2.5942 -2.4286 -2.3888 -2.3830 -2.2804 -2.1184 -2.1087 -2.0102 -1.9933 -1.9704 -1.8870 -1.8555 -1.8490 -1.7993 -1.7714 -1.7616 -1.7255 -1.5881 -1.5153 -1.4895 -1.4535 -1.4466 -1.4383 -1.4227 -1.4206 -1.4072 -1.3650 -1.3262 -1.2767 -1.2281 -1.2180 -1.1904 -1.1691 -1.1627 -1.1500 -1.1367 -1.1151 -1.0990 -1.0774 -1.0554 -1.0397 -1.0164 -0.9995 -0.9954 -0.9907 -0.9797 -0.9298 -0.9259 -0.8805 -0.8199 -0.7312 -0.7195 -0.6678 -0.6517 -0.6405 -0.6336 -0.6102 -0.6062 -0.6005 -0.5867 -0.5770 -0.5671 -0.5221 -0.4364 -0.4220 -0.4196 -0.4102 -0.3956 -0.3461 -0.3383 -0.3331 -0.2886 -0.2830 -0.2487 -0.2454 -0.2280 -0.2237 -0.1919 -0.1889 -0.1685 -0.1593 -0.1167 -0.0884 -0.0692 -0.0354 0.0126 0.0328 0.0420 0.0568 0.0592 0.0660 0.0726 0.0802 0.0874 0.0997 0.1333 0.1695 0.1784 0.1891 0.2083 0.2190 0.2261 0.2426 0.2472 0.2565 0.2653 0.2707 0.2798 0.2976 0.3134 0.3275 0.3559 0.3742 0.3822 0.3869 0.3919 0.3972 0.4140 0.4250 0.4337 0.4404 0.4649 0.5400 0.5592 0.5730 0.5759 0.5903 0.5964 0.6058 0.6179 0.6232 0.6284 0.6436 0.6488 0.6707 0.6838 0.6994 0.7317 0.8180 0.8250 0.8410 0.8483 0.8711 0.8852 0.8951 0.8998 0.9055 0.9127 0.9159 0.9265 0.9554 0.9879 1.0079 1.0304 1.0390 1.0539 1.0647 1.0929 1.1042 1.1275 1.1447 1.1527 1.1637 1.1836 1.2016 1.2119 1.2266 1.2449 1.2729 1.2843 1.3011 1.3137 1.3373 1.3507 1.3731 1.3785 1.3883 1.3954 1.4027 1.4152 1.4203 1.4299 1.4370 1.4544 1.4640 1.4853 1.4945 1.5011 1.5146 1.5177 1.5362 1.5405 1.5778 1.5889 1.5956 1.6081 1.6198 1.6233 1.6303 1.6411 1.6576 1.6701 1.6879 1.7025 1.7084 1.7177 1.7378 1.7467 1.7701 1.7758 1.7772 1.7848 1.7878 1.7992 1.8040 1.8163 1.8235 1.8295 1.8346 1.8531 1.8636 1.8674 1.8867 1.8909 1.8945 1.8972 1.9025 1.9284 1.9451 1.9491 1.9538 1.9602 1.9634 1.9780 2.0045 2.0283 2.0491 2.0565 2.0735 2.1324 2.1519 2.1794 2.3744 2.3848 2.4205 2.4268 2.5433 2.5620 2.5878 2.6110 2.6539 2.8529 3.0612 3.5790 3.6131 3.7171 3.7733 3.8156 3.9508 4.0739 4.2464 4.7241 4.8579 4.8815 5.0408 5.1855 5.2143 5.2294 5.3699 5.4327 5.6360 5.8425 5.9924 6.2455 6.3583 6.4253 6.6652 6.8014 6.8721 7.0630 7.1131 7.1838 7.2962 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6876 -14.2858 -8.4057 -7.1900 -6.0418 -5.6115 -4.8211 -4.6531 -4.6295 -4.3064 -3.8836 -3.8338 -3.7507 -3.4595 -3.1812 -2.8017 -2.7573 -2.4579 -2.2282 -2.0838 -2.0791 -1.8566 -1.8352 -1.8335 -1.8264 -1.8223 -1.8047 -1.7917 -1.7215 -1.7118 -1.7002 -1.6860 -1.6842 -1.6462 -1.4829 -1.4727 -1.4457 -1.4259 -1.4080 -1.4018 -1.3887 -1.3496 -1.3260 -1.3177 -1.3081 -1.2978 -1.2973 -1.2930 -1.2822 -1.2789 -1.2514 -1.2389 -1.2189 -1.2113 -1.1972 -1.1934 -1.1374 -1.1140 -1.0586 -1.0501 -1.0142 -1.0107 -0.9813 -0.9149 -0.9075 -0.8755 -0.8527 -0.8145 -0.8030 -0.7738 -0.7449 -0.7250 -0.7154 -0.6568 -0.6504 -0.6397 -0.6115 -0.5946 -0.5733 -0.4551 -0.4363 -0.4318 -0.4243 -0.4125 -0.4021 -0.3959 -0.3567 -0.3479 -0.3008 -0.2937 -0.2882 -0.2713 -0.2658 -0.2591 -0.1164 -0.1071 -0.0969 -0.0441 -0.0270 -0.0045 0.0055 0.0124 0.0144 0.0294 0.0350 0.0449 0.0660 0.0690 0.0785 0.0895 0.1041 0.1110 0.1292 0.1405 0.1839 0.2009 0.2043 0.2130 0.2260 0.2611 0.2690 0.2723 0.2921 0.3010 0.3245 0.3304 0.3375 0.3400 0.3465 0.3509 0.3532 0.3572 0.4065 0.4127 0.4205 0.4284 0.4300 0.4329 0.4418 0.4607 0.5199 0.5289 0.5353 0.5452 0.5681 0.5977 0.6118 0.6380 0.6564 0.6611 0.6665 0.6739 0.6899 0.7027 0.7230 0.7268 0.7388 0.7974 0.8238 0.8335 0.8535 0.8645 0.8782 0.8938 0.8985 0.9053 0.9069 0.9248 0.9337 0.9402 0.9707 0.9905 1.0172 1.0275 1.0351 1.0417 1.0854 1.0961 1.1089 1.1204 1.1476 1.1747 1.1866 1.1913 1.1967 1.2115 1.2455 1.2539 1.2651 1.2757 1.2843 1.2979 1.3108 1.3180 1.3304 1.3337 1.3419 1.3505 1.3793 1.3947 1.4129 1.4279 1.4377 1.4673 1.4817 1.4897 1.5030 1.5117 1.5265 1.5373 1.5561 1.5631 1.5729 1.5819 1.5851 1.5951 1.6034 1.6148 1.6192 1.6426 1.6664 1.7101 1.7236 1.7303 1.7452 1.7805 1.7918 1.8085 1.8121 1.8319 1.8417 1.8570 1.8604 1.8660 1.8734 1.8795 1.8845 1.8865 1.8928 1.9059 1.9208 1.9362 1.9477 1.9585 1.9652 1.9688 1.9712 1.9730 1.9766 1.9806 1.9819 1.9851 1.9896 1.9924 1.9975 2.0272 2.0559 2.0811 2.0840 2.1010 2.5502 2.6129 2.6993 2.7155 2.8017 3.0267 3.3235 3.3776 3.8213 3.8236 3.9211 4.0441 4.1125 4.1363 4.2638 4.3420 4.3650 4.4200 4.5100 4.6769 4.7274 4.8019 5.1427 5.3972 5.5674 5.6608 5.6952 5.7341 5.7748 5.9408 6.0965 6.1940 6.2077 6.3082 6.3720 6.5492 6.6363 6.6819 6.7961 7.0135 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6817 -14.2786 -8.3985 -7.1815 -6.3880 -6.0478 -5.4833 -4.3968 -3.9265 -3.4900 -3.4867 -3.4841 -3.4646 -2.7952 -2.7847 -2.7759 -2.7683 -2.5904 -1.8854 -1.8830 -1.8829 -1.8800 -1.8639 -1.8162 -1.7884 -1.7818 -1.7662 -1.7315 -1.7207 -1.7181 -1.7155 -1.6858 -1.6558 -1.6533 -1.3094 -1.2390 -1.2329 -1.0825 -1.0704 -1.0700 -1.0046 -0.9909 -0.9889 -0.9746 -0.9069 -0.9042 -0.8703 -0.8188 -0.7393 -0.7085 -0.7037 -0.6871 -0.6659 -0.6554 -0.6493 -0.6172 -0.5713 -0.4475 -0.4288 -0.4158 -0.3692 -0.2937 -0.1452 -0.1389 -0.1347 -0.1326 -0.1265 -0.1216 -0.1183 -0.1170 -0.0876 -0.0683 -0.0414 -0.0336 -0.0245 -0.0235 0.0167 0.0274 0.0340 0.0454 0.0520 0.0530 0.0544 0.0557 0.0608 0.0627 0.0647 0.1131 0.2200 0.2289 0.2351 0.2405 0.2564 0.2728 0.2741 0.2775 0.2866 0.4137 0.4155 0.4212 0.4280 0.5108 0.5333 0.5518 0.5619 0.5646 0.5689 0.5767 0.5839 0.5929 0.6300 0.6504 0.6605 0.6966 0.7613 0.7758 0.7853 0.8303 0.8328 0.8346 0.8406 0.8443 0.8522 0.8717 0.8793 0.8887 0.9015 0.9094 0.9197 0.9271 0.9357 1.0139 1.0334 1.0501 1.0661 1.0908 1.0980 1.1029 1.1037 1.2003 1.2055 1.2128 1.2801 1.3342 1.3509 1.3695 1.3886 1.4240 1.4251 1.4255 1.4256 1.4259 1.4373 1.4926 1.5016 1.5129 1.5148 1.5168 1.5198 1.5212 1.5282 1.5377 1.5717 1.5794 1.5840 1.5896 1.6059 1.6074 1.6357 1.6563 1.6585 1.6784 1.7003 1.7207 1.7252 1.7310 1.7322 1.7361 1.7378 1.7613 1.7774 1.7828 1.7916 1.8117 1.8224 1.8289 1.8364 1.8434 1.8520 1.8589 1.8650 1.8840 1.8976 1.9168 1.9243 1.9284 1.9308 1.9466 1.9487 1.9904 1.9989 2.0801 2.0875 2.0965 2.1258 2.1605 2.1729 2.1878 2.1982 2.2001 2.2006 2.2052 2.2083 2.2091 2.2272 2.2307 2.2697 2.2727 2.2760 2.3021 2.3414 2.3640 2.4045 2.4913 2.5174 2.5307 2.5416 2.5432 2.5701 2.5741 2.5764 2.5856 2.5917 2.5934 2.6046 2.6084 2.6110 2.6163 2.6314 2.6558 2.6614 2.6965 2.7007 2.7068 2.7243 2.7266 2.7384 2.7534 2.8367 2.8440 2.8447 2.8491 2.8772 2.8802 2.8846 2.8882 2.9313 2.9401 3.0382 3.0391 3.0743 3.1231 3.1727 3.2018 3.2241 3.2479 3.2744 3.2997 3.4890 3.7541 3.7717 3.7874 3.8652 4.0013 4.0071 4.0111 4.0267 4.1717 4.1985 4.2097 4.2427 4.4138 4.9466 5.3192 5.4976 5.5149 5.5714 5.6226 5.8099 5.9478 6.1746 6.5117 6.6757 6.7846 6.9545 7.0043 7.0688 7.1887 7.2536 7.2921 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6816 -14.2786 -8.4005 -7.1794 -6.1088 -5.9606 -5.1649 -4.9927 -4.3527 -4.1113 -3.6934 -3.2174 -3.2137 -2.9143 -2.5974 -2.5889 -2.5105 -2.5088 -2.3465 -2.1813 -2.1768 -2.1200 -1.8094 -1.7859 -1.7797 -1.7578 -1.6779 -1.6725 -1.5753 -1.5556 -1.5327 -1.4711 -1.3809 -1.3506 -1.2369 -1.1910 -1.0800 -1.0628 -1.0404 -1.0198 -1.0061 -0.9467 -0.9177 -0.8924 -0.8875 -0.8792 -0.8656 -0.8143 -0.7131 -0.6923 -0.6492 -0.6472 -0.6424 -0.6151 -0.6029 -0.5973 -0.5796 -0.5717 -0.5672 -0.5595 -0.5389 -0.5180 -0.5059 -0.4481 -0.3573 -0.3299 -0.2378 -0.2097 -0.2059 -0.1870 -0.1753 -0.1268 -0.1082 -0.1063 -0.0868 -0.0651 -0.0507 -0.0494 -0.0277 0.0465 0.1263 0.1413 0.1475 0.1760 0.1774 0.1860 0.1903 0.2032 0.2394 0.2602 0.2663 0.2840 0.2856 0.2948 0.3030 0.3115 0.4217 0.4267 0.4443 0.4821 0.5393 0.5470 0.5707 0.6011 0.6111 0.6164 0.6312 0.6339 0.6370 0.6392 0.6474 0.6740 0.6986 0.7625 0.7671 0.7723 0.7846 0.8123 0.8325 0.8363 0.8428 0.8544 0.8612 0.8706 0.8793 0.9024 0.9155 0.9282 0.9629 0.9883 0.9909 0.9948 1.0396 1.0460 1.0631 1.0706 1.0775 1.0942 1.1644 1.1769 1.1919 1.1975 1.2087 1.2161 1.2349 1.2475 1.2516 1.2606 1.2735 1.2830 1.2879 1.3058 1.3140 1.3448 1.3545 1.4241 1.4394 1.4473 1.4631 1.4731 1.5026 1.5103 1.5189 1.5259 1.5320 1.5513 1.5807 1.6147 1.6274 1.6411 1.6548 1.6583 1.6742 1.6953 1.6989 1.7280 1.7445 1.7629 1.7962 1.7980 1.8078 1.8267 1.8503 1.8774 1.8824 1.8953 1.9290 1.9354 1.9459 1.9514 1.9738 1.9852 2.0046 2.0344 2.0469 2.0698 2.0758 2.0797 2.0917 2.1179 2.1300 2.1457 2.1590 2.1896 2.1965 2.2001 2.2101 2.2219 2.2497 2.2617 2.2636 2.2752 2.2807 2.2868 2.2968 2.2995 2.3257 2.3430 2.3710 2.3965 2.4124 2.4201 2.4263 2.4295 2.4511 2.4561 2.4671 2.4756 2.4803 2.4844 2.4885 2.5126 2.5146 2.5217 2.5428 2.5524 2.5764 2.5931 2.6139 2.6280 2.6335 2.6457 2.6531 2.6579 2.6622 2.6746 2.7040 2.7137 2.7193 2.7298 2.7399 2.7485 2.7524 2.8121 2.8430 2.8614 2.8773 2.9365 2.9847 2.9911 2.9944 3.0069 3.0256 3.0855 3.1298 3.1376 3.1825 3.2244 3.3313 3.5318 3.8586 3.9162 4.0690 4.1071 4.1651 4.1747 4.3311 4.6341 4.8385 5.0298 5.0991 5.2593 5.3834 5.4801 5.5410 5.5474 5.5791 5.7658 5.9690 6.0590 6.2237 6.4311 6.4954 6.8212 6.8757 6.9467 7.0709 7.1767 7.2666 7.2941 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6814 -14.2796 -8.4006 -7.1786 -6.0412 -5.6606 -4.8616 -4.6868 -4.6690 -4.2763 -3.9056 -3.8447 -3.7590 -3.4491 -3.1298 -2.7685 -2.6893 -2.2671 -2.1210 -1.9030 -1.9008 -1.6585 -1.5619 -1.4871 -1.4818 -1.4704 -1.4561 -1.4525 -1.4486 -1.4450 -1.4014 -1.3927 -1.3878 -1.3590 -1.1695 -1.0625 -1.0517 -1.0325 -1.0119 -1.0002 -0.9927 -0.9254 -0.9073 -0.8932 -0.8915 -0.8899 -0.8186 -0.8040 -0.7869 -0.7833 -0.7780 -0.7640 -0.7301 -0.7185 -0.7101 -0.6552 -0.6494 -0.6247 -0.5692 -0.5440 -0.5315 -0.4694 -0.4651 -0.4624 -0.4598 -0.4315 -0.4158 -0.4039 -0.3211 -0.3023 -0.1950 -0.1905 -0.1585 -0.1510 -0.1407 -0.1152 -0.1081 -0.0716 -0.0578 -0.0317 0.0416 0.0521 0.0664 0.0851 0.1331 0.1477 0.1802 0.2053 0.2726 0.2942 0.3058 0.3094 0.3245 0.3255 0.4589 0.4707 0.4764 0.5011 0.5077 0.5368 0.5477 0.5541 0.5667 0.5871 0.5938 0.6005 0.6061 0.6164 0.6206 0.6319 0.6531 0.6629 0.6835 0.7038 0.7340 0.7381 0.7434 0.8035 0.8581 0.8750 0.8848 0.8944 0.9104 0.9211 0.9335 0.9485 0.9745 0.9828 0.9951 1.0006 1.0051 1.0117 1.0263 1.0337 1.0419 1.0644 1.0809 1.0887 1.0932 1.0980 1.1545 1.1643 1.1837 1.2019 1.2236 1.2364 1.2460 1.2531 1.2641 1.2789 1.2899 1.2958 1.3154 1.3338 1.3418 1.3542 1.3744 1.4178 1.4343 1.4774 1.4813 1.4921 1.4986 1.5310 1.5376 1.5518 1.5751 1.5848 1.5857 1.5921 1.6103 1.6318 1.6618 1.6791 1.6918 1.7030 1.7165 1.7477 1.7589 1.7673 1.7713 1.8074 1.8127 1.8168 1.8231 1.8520 1.8974 1.9027 1.9047 1.9214 1.9453 1.9634 1.9869 1.9956 2.0033 2.0086 2.0239 2.0335 2.0490 2.0636 2.0757 2.0985 2.1126 2.1168 2.1244 2.1551 2.1646 2.1877 2.2155 2.2209 2.2347 2.2456 2.2469 2.2532 2.2778 2.2858 2.2936 2.2952 2.3012 2.3385 2.3703 2.3777 2.3894 2.4237 2.4480 2.4662 2.4797 2.5041 2.5379 2.5459 2.5544 2.5708 2.5834 2.5934 2.5964 2.6067 2.6093 2.6142 2.6174 2.6218 2.6448 2.6968 2.7008 2.7118 2.7201 2.7237 2.7320 2.7352 2.7425 2.7457 2.7473 2.7541 2.7665 2.7746 2.7836 2.8051 2.8130 2.8525 2.8687 2.8747 3.0730 3.0982 3.1969 3.2499 3.2716 3.4609 3.7815 3.8480 4.1663 4.2694 4.2791 4.3013 4.4873 4.5136 4.5517 4.6865 4.7129 4.7312 4.7564 4.8666 4.9838 5.0151 5.2239 5.4566 5.6607 5.8884 5.9273 5.9424 5.9907 6.1418 6.2602 6.3364 6.4590 6.4848 6.5652 6.6554 6.6974 6.8718 6.9524 7.1035 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6815 -14.2797 -8.3988 -7.1802 -6.0935 -5.9583 -5.1690 -4.9952 -4.3632 -4.1042 -3.6977 -3.2198 -3.2103 -2.9198 -2.6014 -2.5856 -2.5112 -2.5068 -2.3489 -2.1827 -2.1739 -2.1217 -1.8034 -1.7880 -1.7818 -1.7508 -1.6801 -1.6690 -1.5825 -1.5559 -1.5407 -1.4721 -1.3787 -1.3479 -1.2320 -1.1843 -1.0841 -1.0593 -1.0407 -1.0198 -1.0084 -0.9432 -0.9127 -0.8953 -0.8886 -0.8774 -0.8716 -0.8138 -0.7129 -0.6888 -0.6542 -0.6473 -0.6390 -0.6155 -0.6009 -0.5980 -0.5795 -0.5752 -0.5638 -0.5544 -0.5394 -0.5162 -0.5101 -0.4532 -0.3614 -0.3311 -0.2346 -0.2109 -0.2060 -0.1867 -0.1735 -0.1296 -0.1095 -0.1010 -0.0807 -0.0749 -0.0520 -0.0483 -0.0285 0.0507 0.1280 0.1380 0.1474 0.1736 0.1801 0.1875 0.1900 0.1995 0.2410 0.2620 0.2652 0.2834 0.2888 0.2958 0.3009 0.3102 0.4175 0.4279 0.4415 0.4830 0.5370 0.5457 0.5712 0.5968 0.6102 0.6172 0.6267 0.6298 0.6333 0.6512 0.6631 0.6758 0.7067 0.7571 0.7644 0.7699 0.7808 0.8144 0.8304 0.8361 0.8497 0.8517 0.8619 0.8654 0.8733 0.9042 0.9096 0.9256 0.9584 0.9900 0.9942 0.9970 1.0390 1.0534 1.0620 1.0695 1.0760 1.0944 1.1672 1.1756 1.1854 1.2010 1.2109 1.2184 1.2228 1.2454 1.2480 1.2588 1.2709 1.2845 1.2950 1.3075 1.3136 1.3458 1.3591 1.4212 1.4362 1.4459 1.4556 1.4909 1.4952 1.5079 1.5161 1.5213 1.5283 1.5683 1.5872 1.6081 1.6263 1.6437 1.6522 1.6577 1.6703 1.6896 1.6996 1.7232 1.7456 1.7601 1.7885 1.8020 1.8167 1.8229 1.8453 1.8551 1.8824 1.9075 1.9211 1.9419 1.9457 1.9511 1.9748 1.9891 2.0049 2.0338 2.0455 2.0707 2.0776 2.0804 2.0914 2.1147 2.1380 2.1465 2.1580 2.1856 2.1896 2.2014 2.2134 2.2242 2.2534 2.2625 2.2680 2.2758 2.2806 2.2886 2.2969 2.2988 2.3167 2.3443 2.3562 2.4008 2.4127 2.4204 2.4242 2.4320 2.4525 2.4555 2.4651 2.4690 2.4813 2.4867 2.4988 2.5096 2.5129 2.5182 2.5473 2.5529 2.5778 2.5862 2.6152 2.6256 2.6360 2.6438 2.6492 2.6570 2.6623 2.6699 2.6943 2.7163 2.7227 2.7306 2.7390 2.7491 2.7519 2.8048 2.8514 2.8559 2.8779 2.9350 2.9837 2.9913 2.9975 3.0047 3.0207 3.0768 3.1269 3.1353 3.1646 3.2205 3.3470 3.5248 3.8623 3.8961 4.0418 4.1019 4.1153 4.2007 4.3593 4.6129 4.8801 5.0350 5.0803 5.2271 5.4064 5.5014 5.5492 5.5571 5.6389 5.8425 5.9866 6.1192 6.3012 6.4102 6.5232 6.7762 6.8784 6.9442 7.1264 7.2174 7.2914 7.3235 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6814 -14.2796 -8.4004 -7.1787 -6.0423 -5.6589 -4.8572 -4.6901 -4.6681 -4.2830 -3.9006 -3.8405 -3.7589 -3.4597 -3.1309 -2.7514 -2.6944 -2.2800 -2.1208 -1.9048 -1.9009 -1.6134 -1.5901 -1.5109 -1.4830 -1.4775 -1.4564 -1.4542 -1.4496 -1.4451 -1.4005 -1.3925 -1.3660 -1.3481 -1.1454 -1.0590 -1.0534 -1.0254 -1.0097 -1.0002 -0.9927 -0.9311 -0.9109 -0.8925 -0.8913 -0.8905 -0.8743 -0.8059 -0.7855 -0.7794 -0.7721 -0.7653 -0.7334 -0.7166 -0.7084 -0.6645 -0.6515 -0.6067 -0.5610 -0.5528 -0.5259 -0.4690 -0.4648 -0.4622 -0.4604 -0.4276 -0.4070 -0.4039 -0.3363 -0.2997 -0.2144 -0.1903 -0.1533 -0.1442 -0.1419 -0.1232 -0.1026 -0.0574 -0.0464 -0.0340 0.0425 0.0472 0.0570 0.0922 0.1241 0.1485 0.1771 0.2107 0.2747 0.2970 0.3044 0.3073 0.3231 0.3265 0.4609 0.4650 0.4794 0.5003 0.5059 0.5417 0.5447 0.5552 0.5610 0.5851 0.5994 0.6034 0.6077 0.6139 0.6207 0.6342 0.6570 0.6612 0.6841 0.6950 0.7320 0.7392 0.7427 0.7887 0.8575 0.8781 0.8898 0.8972 0.9037 0.9193 0.9243 0.9480 0.9788 0.9829 0.9995 1.0024 1.0050 1.0204 1.0297 1.0357 1.0625 1.0645 1.0780 1.0840 1.0900 1.1051 1.1507 1.1595 1.1750 1.1881 1.2211 1.2361 1.2459 1.2498 1.2645 1.2829 1.2864 1.3023 1.3136 1.3261 1.3436 1.3465 1.3922 1.4181 1.4635 1.4773 1.4852 1.4922 1.5133 1.5304 1.5378 1.5574 1.5647 1.5824 1.5854 1.5919 1.5998 1.6128 1.6709 1.6795 1.6893 1.7095 1.7274 1.7437 1.7620 1.7690 1.7791 1.8062 1.8163 1.8189 1.8262 1.8424 1.8828 1.9001 1.9051 1.9233 1.9610 1.9740 1.9864 1.9957 2.0023 2.0065 2.0217 2.0306 2.0473 2.0594 2.0684 2.0967 2.1118 2.1193 2.1348 2.1539 2.1827 2.1984 2.2160 2.2297 2.2330 2.2414 2.2438 2.2586 2.2668 2.2798 2.2854 2.2976 2.3012 2.3368 2.3544 2.3788 2.3953 2.4107 2.4547 2.4648 2.4796 2.5182 2.5310 2.5448 2.5631 2.5742 2.5835 2.5926 2.5971 2.6067 2.6108 2.6137 2.6172 2.6234 2.6420 2.7027 2.7063 2.7140 2.7203 2.7214 2.7312 2.7326 2.7413 2.7454 2.7496 2.7506 2.7668 2.7747 2.7825 2.7933 2.8053 2.8493 2.8527 2.8751 3.0874 3.1057 3.2044 3.2412 3.2623 3.4163 3.7703 3.8186 4.2149 4.2740 4.2786 4.3629 4.4406 4.5088 4.5529 4.6073 4.7028 4.7243 4.7565 4.9010 4.9881 5.0407 5.2778 5.5353 5.6886 5.8939 5.9083 5.9515 5.9998 6.0866 6.1644 6.3748 6.4230 6.4736 6.5360 6.6393 6.7114 6.8516 6.9561 7.1343 the Fermi energy is 2.5392 ev ! total energy = -4875.80639396 Ry Harris-Foulkes estimate = -4875.80639397 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69718.49751062 Ry hartree contribution = 35400.13266332 Ry xc contribution = -2021.68657758 Ry ewald contribution = 31466.52176329 Ry Dispersion Correction = -2.21374513 Ry smearing contrib. (-TS) = -0.06298725 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell convergence has been achieved in 249 iterations negative rho (up, down): 6.603E-04 5.109E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00019938 0.00029582 0.00747809 atom 2 type 1 force = -0.00014268 -0.00007875 0.00737688 atom 3 type 1 force = -0.00029940 -0.00000831 0.00724803 atom 4 type 1 force = 0.00003425 -0.00023048 0.00768928 atom 5 type 1 force = -0.00018801 -0.00019899 -0.00132343 atom 6 type 1 force = -0.00042641 -0.00015109 -0.00024667 atom 7 type 1 force = 0.00028299 -0.00022916 -0.00252904 atom 8 type 1 force = -0.00066967 -0.00044852 -0.00019709 atom 9 type 1 force = -0.00378216 -0.00018691 -0.00704661 atom 10 type 1 force = 0.00564230 0.00312278 0.00106805 atom 11 type 1 force = 0.00652923 -0.01048788 -0.01660349 atom 12 type 1 force = 0.00149562 -0.00660107 -0.03152692 atom 13 type 1 force = -0.00001230 -0.00006269 0.00743791 atom 14 type 1 force = 0.00020181 -0.00007210 0.00733004 atom 15 type 1 force = 0.00000058 0.00003761 0.00735796 atom 16 type 1 force = 0.00026213 0.00015788 0.00676861 atom 17 type 1 force = -0.00001207 -0.00064490 0.00009393 atom 18 type 1 force = 0.00041071 -0.00019010 0.00012020 atom 19 type 1 force = -0.00038678 -0.00106372 -0.00009661 atom 20 type 1 force = -0.00055440 0.00081052 -0.00044532 atom 21 type 1 force = 0.00019104 -0.00299587 -0.00652776 atom 22 type 1 force = -0.00047761 0.00397061 -0.00759683 atom 23 type 1 force = 0.00182456 0.00333189 -0.00280871 atom 24 type 1 force = -0.00305039 0.00496088 -0.00652400 atom 25 type 1 force = -0.00001447 -0.00010066 0.00748170 atom 26 type 1 force = 0.00029369 -0.00014544 0.00746620 atom 27 type 1 force = 0.00025380 0.00024653 0.00721117 atom 28 type 1 force = -0.00008293 -0.00001691 0.00680769 atom 29 type 1 force = 0.00008599 -0.00024847 0.00020283 atom 30 type 1 force = -0.00013875 0.00037860 -0.00028126 atom 31 type 1 force = 0.00161222 0.00021780 0.00134792 atom 32 type 1 force = -0.00066596 -0.00000655 -0.00018134 atom 33 type 1 force = 0.00151850 0.00063351 -0.00338701 atom 34 type 1 force = 0.00437644 -0.00307337 -0.01186260 atom 35 type 1 force = 0.01273181 0.00648222 -0.02642139 atom 36 type 1 force = 0.01819061 -0.00088512 -0.00424169 atom 37 type 1 force = -0.00014272 0.00023191 0.00735261 atom 38 type 1 force = -0.00002494 -0.00001523 0.00741071 atom 39 type 1 force = 0.00004854 -0.00015603 0.00689140 atom 40 type 1 force = -0.00017183 -0.00004577 0.00716725 atom 41 type 1 force = 0.00020034 0.00007627 0.00026548 atom 42 type 1 force = -0.00021187 -0.00010599 0.00046916 atom 43 type 1 force = 0.00015255 -0.00024813 -0.00136986 atom 44 type 1 force = 0.00016065 0.00042631 -0.00102010 atom 45 type 1 force = -0.00092768 -0.00069922 -0.00719664 atom 46 type 1 force = -0.00028579 -0.00371022 -0.00578659 atom 47 type 1 force = 0.00258422 -0.00580636 -0.01073857 atom 48 type 1 force = 0.00160009 -0.00011442 -0.00443071 atom 49 type 2 force = -0.12231844 0.01088655 0.08052968 atom 50 type 2 force = -0.07403687 -0.01208482 -0.01970337 atom 51 type 3 force = 0.02888153 0.01755454 0.01068345 atom 52 type 3 force = 0.04526331 -0.01540918 -0.02328698 atom 53 type 3 force = 0.04690206 0.00275489 0.00394919 atom 54 type 3 force = 0.02749195 0.00994528 -0.01182482 Total force = 0.195995 Total SCF correction = 0.000329 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.603E-04 5.109E-04 total stress (Ry/bohr**3) (kbar) P= -36.51 -0.00029987 -0.00000244 -0.00000230 -44.11 -0.36 -0.34 -0.00000244 -0.00028934 0.00000512 -0.36 -42.56 0.75 -0.00000230 0.00000512 -0.00015528 -0.34 0.75 -22.84 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -4875.8063939624 Ry new trust radius = 0.1468514467 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767302899 3.515895621 5.268734134 Ni 3.514608274 1.762718749 5.270398404 Ni 3.502189737 3.505528623 7.060269120 Ni 1.779416788 1.772696003 7.064176536 Ni 1.707430020 3.582039404 8.849956149 Ni 3.578894805 1.681020404 8.844560241 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.765812542 7.036778940 5.270121577 Ni 3.515662522 5.273260767 5.269618099 Ni 3.512103683 7.051195484 7.039632622 Ni 1.769053940 5.257383199 7.037860620 Ni 1.741702505 7.018808369 8.733546821 Ni 3.539794520 5.291834926 8.733019006 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.273346428 3.517322142 5.268740018 Ni 7.039598360 1.761207192 5.267868227 Ni 7.059590449 3.515609972 7.020963767 Ni 5.257013278 1.759503005 7.017191724 Ni 5.318595654 3.541584500 8.683977248 Ni 7.011384496 1.735482490 8.695444612 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.273383048 7.035614070 5.265524546 Ni 7.039837367 5.274916673 5.265049288 Ni 7.041660038 7.032873156 7.006048772 Ni 5.270204697 5.272770948 7.007820796 Ni 5.300667571 7.007629472 8.724285878 Ni 7.013890135 5.296510799 8.726516432 N 4.644800627 2.529756762 10.520089065 N 3.346555265 3.149831124 10.962954254 H 5.410817679 3.299482811 10.568757893 H 4.836038209 1.864652034 11.255343228 H 3.304605557 3.819420465 11.756728078 H 2.713040314 2.396634893 11.155954031 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001176 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001177 negative rho (up, down): 6.654E-04 5.967E-04 total cpu time spent up to now is 1897.6 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 14.4 negative rho (up, down): 2.262E-03 2.200E-03 total cpu time spent up to now is 1925.2 secs total energy = -4875.83194264 Ry Harris-Foulkes estimate = -4875.83432042 Ry estimated scf accuracy < 0.00895217 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 7.4 negative rho (up, down): 1.894E-03 1.857E-03 total cpu time spent up to now is 1940.4 secs total energy = -4875.81350839 Ry Harris-Foulkes estimate = -4875.85296009 Ry estimated scf accuracy < 3.52865892 Ry total magnetization = 30.38 Bohr mag/cell absolute magnetization = 35.21 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 8.4 negative rho (up, down): 1.650E-03 1.611E-03 total cpu time spent up to now is 1956.0 secs total energy = -4875.82806794 Ry Harris-Foulkes estimate = -4875.83842295 Ry estimated scf accuracy < 0.74665228 Ry total magnetization = 30.43 Bohr mag/cell absolute magnetization = 35.25 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 3.4 negative rho (up, down): 1.488E-03 1.437E-03 total cpu time spent up to now is 1965.8 secs total energy = -4875.83242869 Ry Harris-Foulkes estimate = -4875.83442732 Ry estimated scf accuracy < 0.06549139 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 1.0 negative rho (up, down): 1.292E-03 1.224E-03 total cpu time spent up to now is 1973.0 secs total energy = -4875.83316846 Ry Harris-Foulkes estimate = -4875.83369221 Ry estimated scf accuracy < 0.00631257 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.0 negative rho (up, down): 1.048E-03 9.517E-04 total cpu time spent up to now is 1980.1 secs total energy = -4875.83291039 Ry Harris-Foulkes estimate = -4875.83389576 Ry estimated scf accuracy < 0.01510667 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 2.0 negative rho (up, down): 9.551E-04 8.490E-04 total cpu time spent up to now is 1987.9 secs total energy = -4875.83325917 Ry Harris-Foulkes estimate = -4875.83351315 Ry estimated scf accuracy < 0.00391631 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.93E-07, avg # of iterations = 1.0 negative rho (up, down): 8.701E-04 7.529E-04 total cpu time spent up to now is 1995.2 secs total energy = -4875.83337922 Ry Harris-Foulkes estimate = -4875.83343009 Ry estimated scf accuracy < 0.00077268 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.0 negative rho (up, down): 7.993E-04 6.708E-04 total cpu time spent up to now is 2002.4 secs total energy = -4875.83337851 Ry Harris-Foulkes estimate = -4875.83348381 Ry estimated scf accuracy < 0.00199794 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 7.686E-04 6.372E-04 total cpu time spent up to now is 2010.3 secs total energy = -4875.83340659 Ry Harris-Foulkes estimate = -4875.83347264 Ry estimated scf accuracy < 0.00080343 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.0 negative rho (up, down): 7.338E-04 5.964E-04 total cpu time spent up to now is 2017.4 secs total energy = -4875.83344617 Ry Harris-Foulkes estimate = -4875.83345317 Ry estimated scf accuracy < 0.00021672 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 1.0 negative rho (up, down): 7.135E-04 5.731E-04 total cpu time spent up to now is 2024.6 secs total energy = -4875.83343949 Ry Harris-Foulkes estimate = -4875.83347322 Ry estimated scf accuracy < 0.00066523 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 1.0 negative rho (up, down): 6.994E-04 5.566E-04 total cpu time spent up to now is 2031.8 secs total energy = -4875.83344285 Ry Harris-Foulkes estimate = -4875.83347257 Ry estimated scf accuracy < 0.00248250 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 1.0 negative rho (up, down): 6.911E-04 5.474E-04 total cpu time spent up to now is 2038.9 secs total energy = -4875.83343778 Ry Harris-Foulkes estimate = -4875.83347962 Ry estimated scf accuracy < 0.00338387 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 1.0 negative rho (up, down): 6.820E-04 5.366E-04 total cpu time spent up to now is 2046.2 secs total energy = -4875.83345296 Ry Harris-Foulkes estimate = -4875.83347108 Ry estimated scf accuracy < 0.00072421 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 1.0 negative rho (up, down): 6.761E-04 5.296E-04 total cpu time spent up to now is 2053.4 secs total energy = -4875.83346186 Ry Harris-Foulkes estimate = -4875.83346484 Ry estimated scf accuracy < 0.00004267 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.64E-09, avg # of iterations = 1.0 negative rho (up, down): 6.718E-04 5.240E-04 total cpu time spent up to now is 2060.5 secs total energy = -4875.83345983 Ry Harris-Foulkes estimate = -4875.83346927 Ry estimated scf accuracy < 0.00021390 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.64E-09, avg # of iterations = 1.0 negative rho (up, down): 6.691E-04 5.208E-04 total cpu time spent up to now is 2067.6 secs total energy = -4875.83346473 Ry Harris-Foulkes estimate = -4875.83346616 Ry estimated scf accuracy < 0.00002729 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-09, avg # of iterations = 1.0 negative rho (up, down): 6.685E-04 5.197E-04 total cpu time spent up to now is 2074.7 secs total energy = -4875.83346533 Ry Harris-Foulkes estimate = -4875.83346603 Ry estimated scf accuracy < 0.00001134 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 2.0 negative rho (up, down): 6.667E-04 5.176E-04 total cpu time spent up to now is 2082.5 secs total energy = -4875.83346482 Ry Harris-Foulkes estimate = -4875.83346662 Ry estimated scf accuracy < 0.00003095 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 1.0 negative rho (up, down): 6.663E-04 5.170E-04 total cpu time spent up to now is 2089.6 secs total energy = -4875.83346560 Ry Harris-Foulkes estimate = -4875.83346611 Ry estimated scf accuracy < 0.00000928 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 1.0 negative rho (up, down): 6.651E-04 5.157E-04 total cpu time spent up to now is 2096.8 secs total energy = -4875.83346563 Ry Harris-Foulkes estimate = -4875.83346604 Ry estimated scf accuracy < 0.00000523 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 1.0 negative rho (up, down): 6.654E-04 5.158E-04 total cpu time spent up to now is 2104.1 secs total energy = -4875.83346516 Ry Harris-Foulkes estimate = -4875.83346647 Ry estimated scf accuracy < 0.00003962 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 1.0 negative rho (up, down): 6.653E-04 5.157E-04 total cpu time spent up to now is 2111.3 secs total energy = -4875.83346568 Ry Harris-Foulkes estimate = -4875.83346603 Ry estimated scf accuracy < 0.00002212 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 1.0 negative rho (up, down): 6.648E-04 5.151E-04 total cpu time spent up to now is 2118.5 secs total energy = -4875.83346568 Ry Harris-Foulkes estimate = -4875.83346604 Ry estimated scf accuracy < 0.00002387 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 1.0 negative rho (up, down): 6.647E-04 5.150E-04 total cpu time spent up to now is 2125.7 secs total energy = -4875.83346578 Ry Harris-Foulkes estimate = -4875.83346598 Ry estimated scf accuracy < 0.00000981 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 1.0 negative rho (up, down): 6.640E-04 5.142E-04 total cpu time spent up to now is 2132.7 secs total energy = -4875.83346583 Ry Harris-Foulkes estimate = -4875.83346600 Ry estimated scf accuracy < 0.00000495 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.143E-04 total cpu time spent up to now is 2139.9 secs total energy = -4875.83346588 Ry Harris-Foulkes estimate = -4875.83346600 Ry estimated scf accuracy < 0.00000407 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.23E-10, avg # of iterations = 1.0 negative rho (up, down): 6.638E-04 5.140E-04 total cpu time spent up to now is 2147.0 secs total energy = -4875.83346593 Ry Harris-Foulkes estimate = -4875.83346597 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 1.0 negative rho (up, down): 6.635E-04 5.137E-04 total cpu time spent up to now is 2154.2 secs total energy = -4875.83346597 Ry Harris-Foulkes estimate = -4875.83346598 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 negative rho (up, down): 6.632E-04 5.134E-04 total cpu time spent up to now is 2161.3 secs total energy = -4875.83346598 Ry Harris-Foulkes estimate = -4875.83346602 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 negative rho (up, down): 6.631E-04 5.133E-04 total cpu time spent up to now is 2168.5 secs total energy = -4875.83346600 Ry Harris-Foulkes estimate = -4875.83346604 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 negative rho (up, down): 6.627E-04 5.129E-04 total cpu time spent up to now is 2175.6 secs total energy = -4875.83346605 Ry Harris-Foulkes estimate = -4875.83346603 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 1.6 negative rho (up, down): 6.626E-04 5.128E-04 total cpu time spent up to now is 2183.1 secs total energy = -4875.83346606 Ry Harris-Foulkes estimate = -4875.83346608 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.626E-04 5.128E-04 total cpu time spent up to now is 2190.2 secs total energy = -4875.83346605 Ry Harris-Foulkes estimate = -4875.83346609 Ry estimated scf accuracy < 0.00000253 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.626E-04 5.127E-04 total cpu time spent up to now is 2197.4 secs total energy = -4875.83346607 Ry Harris-Foulkes estimate = -4875.83346608 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.624E-04 5.126E-04 total cpu time spent up to now is 2204.5 secs total energy = -4875.83346608 Ry Harris-Foulkes estimate = -4875.83346608 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.623E-04 5.125E-04 total cpu time spent up to now is 2211.7 secs total energy = -4875.83346609 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.623E-04 5.125E-04 total cpu time spent up to now is 2218.8 secs total energy = -4875.83346609 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2225.9 secs total energy = -4875.83346609 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2233.2 secs total energy = -4875.83346610 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2240.4 secs total energy = -4875.83346610 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2247.6 secs total energy = -4875.83346610 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2254.7 secs total energy = -4875.83346610 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.5 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2262.5 secs total energy = -4875.83346610 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2269.7 secs total energy = -4875.83346609 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2276.8 secs total energy = -4875.83346610 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2284.0 secs total energy = -4875.83346610 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 total cpu time spent up to now is 2291.2 secs total energy = -4875.83346610 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.124E-04 Magnetic moment per site: atom: 1 charge: 7.3481 magn: 0.7198 constr: 0.0000 atom: 2 charge: 7.3478 magn: 0.7245 constr: 0.0000 atom: 3 charge: 7.3367 magn: 0.6612 constr: 0.0000 atom: 4 charge: 7.3367 magn: 0.6616 constr: 0.0000 atom: 5 charge: 7.3376 magn: 0.6251 constr: 0.0000 atom: 6 charge: 7.3373 magn: 0.6312 constr: 0.0000 atom: 7 charge: 7.3376 magn: 0.6330 constr: 0.0000 atom: 8 charge: 7.3369 magn: 0.6232 constr: 0.0000 atom: 9 charge: 7.3355 magn: 0.6688 constr: 0.0000 atom: 10 charge: 7.3328 magn: 0.6596 constr: 0.0000 atom: 11 charge: 7.3469 magn: 0.6999 constr: 0.0000 atom: 12 charge: 7.3546 magn: 0.6180 constr: 0.0000 atom: 13 charge: 7.3478 magn: 0.7255 constr: 0.0000 atom: 14 charge: 7.3480 magn: 0.7231 constr: 0.0000 atom: 15 charge: 7.3367 magn: 0.6601 constr: 0.0000 atom: 16 charge: 7.3368 magn: 0.6589 constr: 0.0000 atom: 17 charge: 7.3372 magn: 0.6350 constr: 0.0000 atom: 18 charge: 7.3372 magn: 0.6312 constr: 0.0000 atom: 19 charge: 7.3368 magn: 0.6409 constr: 0.0000 atom: 20 charge: 7.3368 magn: 0.6323 constr: 0.0000 atom: 21 charge: 7.3357 magn: 0.6605 constr: 0.0000 atom: 22 charge: 7.3373 magn: 0.6517 constr: 0.0000 atom: 23 charge: 7.3461 magn: 0.7066 constr: 0.0000 atom: 24 charge: 7.3531 magn: 0.7018 constr: 0.0000 atom: 25 charge: 7.3477 magn: 0.7267 constr: 0.0000 atom: 26 charge: 7.3480 magn: 0.7231 constr: 0.0000 atom: 27 charge: 7.3367 magn: 0.6631 constr: 0.0000 atom: 28 charge: 7.3368 magn: 0.6574 constr: 0.0000 atom: 29 charge: 7.3373 magn: 0.6351 constr: 0.0000 atom: 30 charge: 7.3373 magn: 0.6268 constr: 0.0000 atom: 31 charge: 7.3365 magn: 0.6226 constr: 0.0000 atom: 32 charge: 7.3367 magn: 0.6303 constr: 0.0000 atom: 33 charge: 7.3360 magn: 0.6573 constr: 0.0000 atom: 34 charge: 7.3400 magn: 0.6595 constr: 0.0000 atom: 35 charge: 7.3696 magn: 0.5765 constr: 0.0000 atom: 36 charge: 7.3536 magn: 0.6987 constr: 0.0000 atom: 37 charge: 7.3480 magn: 0.7241 constr: 0.0000 atom: 38 charge: 7.3477 magn: 0.7281 constr: 0.0000 atom: 39 charge: 7.3369 magn: 0.6596 constr: 0.0000 atom: 40 charge: 7.3368 magn: 0.6617 constr: 0.0000 atom: 41 charge: 7.3369 magn: 0.6384 constr: 0.0000 atom: 42 charge: 7.3372 magn: 0.6316 constr: 0.0000 atom: 43 charge: 7.3375 magn: 0.6250 constr: 0.0000 atom: 44 charge: 7.3374 magn: 0.6374 constr: 0.0000 atom: 45 charge: 7.3399 magn: 0.6485 constr: 0.0000 atom: 46 charge: 7.3378 magn: 0.6484 constr: 0.0000 atom: 47 charge: 7.3526 magn: 0.7104 constr: 0.0000 atom: 48 charge: 7.3474 magn: 0.7132 constr: 0.0000 atom: 49 charge: 1.3154 magn: 0.0079 constr: 0.0000 atom: 50 charge: 1.3327 magn: 0.0008 constr: 0.0000 atom: 51 charge: 0.4138 magn: -0.0003 constr: 0.0000 atom: 52 charge: 0.4643 magn: 0.0012 constr: 0.0000 atom: 53 charge: 0.4365 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.4573 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 2298.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8743 -14.2226 -8.2175 -7.4605 -6.3735 -6.1976 -5.4347 -4.2647 -3.8148 -3.4773 -3.4727 -3.4704 -3.4477 -2.8125 -2.8024 -2.7958 -2.7876 -2.6359 -2.2359 -2.2346 -2.2331 -2.2316 -2.0788 -2.0640 -2.0243 -2.0201 -1.9938 -1.9876 -1.9870 -1.9840 -1.9303 -1.8932 -1.8872 -1.8335 -1.6521 -1.6356 -1.5648 -1.5515 -1.5417 -1.5294 -1.3902 -1.3876 -1.3854 -1.3113 -1.2666 -1.2308 -1.2235 -1.2014 -1.1971 -1.1853 -1.1635 -1.1067 -1.1007 -1.0964 -1.0834 -1.0602 -0.9661 -0.8918 -0.8257 -0.8130 -0.8029 -0.7602 -0.7477 -0.7431 -0.7395 -0.7379 -0.6587 -0.6566 -0.6534 -0.6486 -0.6448 -0.6429 -0.6363 -0.6343 -0.6245 -0.6121 -0.5453 -0.5306 -0.5165 -0.5124 -0.5097 -0.4976 -0.4965 -0.4955 -0.4886 -0.4851 -0.4814 -0.4648 -0.3965 -0.2860 -0.2764 -0.2696 -0.2546 -0.2203 -0.2180 -0.2164 -0.2034 -0.1249 -0.1229 -0.1221 -0.1147 -0.0678 -0.0490 -0.0247 -0.0087 0.0086 0.0336 0.0347 0.0372 0.0390 0.0469 0.0650 0.0803 0.1092 0.1140 0.1928 0.2006 0.2122 0.2191 0.2209 0.2345 0.2382 0.2436 0.2497 0.2562 0.2682 0.2704 0.3025 0.3118 0.3347 0.3492 0.4400 0.4485 0.4515 0.4530 0.4804 0.4951 0.5885 0.6180 0.6332 0.6395 0.6428 0.6895 0.7110 0.7116 0.7139 0.7144 0.7185 0.7377 0.7671 0.7817 0.8062 0.8254 0.8409 0.8419 0.8646 0.8711 0.8890 0.9029 0.9287 0.9332 0.9409 0.9439 0.9515 0.9625 0.9832 0.9882 0.9970 1.0003 1.0099 1.0117 1.0184 1.0191 1.0394 1.0610 1.0850 1.0975 1.1021 1.1140 1.1228 1.1354 1.1357 1.1537 1.1785 1.1828 1.1919 1.2056 1.2176 1.2238 1.2320 1.2446 1.2518 1.2671 1.2750 1.2886 1.2927 1.3158 1.3188 1.3886 1.3910 1.4076 1.4241 1.4482 1.4525 1.4566 1.4597 1.4611 1.4646 1.4675 1.4687 1.4722 1.6065 1.6110 1.6264 1.6323 1.6355 1.6463 1.6476 1.6555 1.7040 1.7180 1.7274 1.7575 1.7710 1.7817 1.7853 1.7915 1.8022 1.8057 1.8216 1.8268 1.8356 1.8582 1.8623 1.8657 1.8863 1.9366 1.9424 1.9446 1.9510 1.9584 1.9621 1.9631 1.9662 1.9790 2.0005 2.0107 2.0518 2.0546 2.0590 2.0631 2.0842 2.0866 2.1218 2.1246 2.1505 2.1559 2.1635 2.3680 2.3721 2.6644 2.6880 2.6935 2.7170 2.7752 2.7797 2.8169 2.8912 3.2023 3.3620 3.3717 3.3821 3.4308 3.5216 3.5291 3.5297 3.5817 3.7651 3.7930 3.8212 4.0580 4.2263 4.9388 5.2540 5.3111 5.3641 5.4942 5.5009 5.6759 5.9193 6.2236 6.4995 6.5348 6.7795 6.8949 6.9452 6.9891 7.0900 7.1027 7.1325 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8743 -14.2226 -8.2196 -7.4594 -6.2686 -5.9404 -5.1109 -4.9406 -4.2254 -4.0276 -3.6295 -3.2210 -3.2161 -2.9142 -2.6601 -2.6497 -2.5910 -2.5897 -2.4142 -2.3843 -2.3747 -2.2735 -2.1123 -2.1045 -2.0064 -1.9904 -1.9677 -1.8892 -1.8499 -1.8437 -1.7827 -1.7679 -1.7555 -1.7091 -1.5894 -1.5245 -1.5036 -1.4512 -1.4380 -1.4279 -1.4193 -1.4116 -1.4000 -1.3675 -1.3228 -1.2722 -1.2142 -1.2066 -1.1919 -1.1701 -1.1552 -1.1511 -1.1394 -1.1126 -1.0940 -1.0611 -1.0437 -1.0367 -1.0169 -0.9962 -0.9919 -0.9875 -0.9727 -0.9301 -0.9121 -0.8801 -0.8165 -0.7215 -0.7145 -0.6629 -0.6420 -0.6345 -0.6304 -0.6043 -0.6002 -0.5941 -0.5801 -0.5713 -0.5604 -0.5136 -0.4294 -0.4182 -0.4082 -0.4031 -0.3857 -0.3364 -0.3297 -0.3261 -0.2806 -0.2770 -0.2407 -0.2350 -0.2206 -0.2161 -0.1840 -0.1825 -0.1595 -0.1557 -0.1093 -0.0786 -0.0667 -0.0260 0.0230 0.0483 0.0551 0.0632 0.0672 0.0702 0.0819 0.0853 0.0900 0.1032 0.1276 0.1740 0.1963 0.2011 0.2132 0.2238 0.2296 0.2508 0.2534 0.2655 0.2732 0.2835 0.2922 0.3081 0.3205 0.3309 0.3699 0.3857 0.3921 0.3964 0.4012 0.4051 0.4183 0.4325 0.4392 0.4478 0.4736 0.5540 0.5663 0.5809 0.5841 0.5958 0.6045 0.6104 0.6244 0.6343 0.6415 0.6535 0.6581 0.6680 0.6888 0.7095 0.7416 0.8278 0.8317 0.8458 0.8633 0.8844 0.8881 0.9007 0.9167 0.9187 0.9215 0.9240 0.9336 0.9552 0.9931 1.0224 1.0442 1.0466 1.0668 1.0761 1.0938 1.1107 1.1454 1.1551 1.1630 1.1781 1.1891 1.2108 1.2243 1.2468 1.2616 1.2683 1.2968 1.3088 1.3197 1.3476 1.3635 1.3722 1.3833 1.3952 1.4064 1.4139 1.4277 1.4343 1.4378 1.4450 1.4660 1.4806 1.4894 1.5047 1.5122 1.5188 1.5255 1.5436 1.5476 1.5890 1.5985 1.6051 1.6222 1.6247 1.6323 1.6355 1.6451 1.6748 1.6902 1.7028 1.7141 1.7203 1.7291 1.7415 1.7530 1.7840 1.7854 1.7903 1.7931 1.7942 1.8045 1.8136 1.8243 1.8321 1.8435 1.8469 1.8703 1.8725 1.8780 1.8981 1.9018 1.9068 1.9086 1.9115 1.9405 1.9544 1.9627 1.9655 1.9679 1.9837 1.9899 2.0055 2.0350 2.0571 2.0714 2.0827 2.1402 2.1582 2.1903 2.3828 2.3897 2.4312 2.4357 2.5582 2.5727 2.6049 2.6284 2.6891 2.8376 3.0706 3.5939 3.6287 3.7780 3.7991 3.8638 3.9274 4.0651 4.2856 4.7649 4.8688 4.8988 5.1661 5.1907 5.2187 5.2407 5.3407 5.3975 5.6182 5.8269 6.0204 6.2308 6.3798 6.4826 6.6891 6.8041 6.8815 7.0102 7.0883 7.1831 7.2513 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8741 -14.2235 -8.2204 -7.4586 -6.2370 -5.6086 -4.8039 -4.6366 -4.6243 -4.1123 -3.8837 -3.8109 -3.7402 -3.4194 -3.1736 -2.8139 -2.7385 -2.4456 -2.2149 -2.0753 -2.0746 -1.8634 -1.8298 -1.8266 -1.8216 -1.8182 -1.8147 -1.7691 -1.7094 -1.7050 -1.6956 -1.6801 -1.6780 -1.6527 -1.4947 -1.4688 -1.4530 -1.4259 -1.4078 -1.3953 -1.3837 -1.3490 -1.3282 -1.3109 -1.3059 -1.2945 -1.2869 -1.2851 -1.2719 -1.2484 -1.2337 -1.2185 -1.2114 -1.2037 -1.1891 -1.1868 -1.1329 -1.0937 -1.0788 -1.0406 -1.0226 -1.0041 -0.9953 -0.9069 -0.9047 -0.8660 -0.8581 -0.8116 -0.7870 -0.7659 -0.7279 -0.7202 -0.7107 -0.6567 -0.6475 -0.6306 -0.6118 -0.5856 -0.5664 -0.4490 -0.4267 -0.4233 -0.4143 -0.4022 -0.4009 -0.3859 -0.3507 -0.3317 -0.3125 -0.2912 -0.2819 -0.2655 -0.2560 -0.2499 -0.1065 -0.0963 -0.0919 -0.0337 -0.0181 0.0048 0.0119 0.0198 0.0306 0.0358 0.0456 0.0533 0.0681 0.0758 0.0864 0.0968 0.1059 0.1177 0.1383 0.1551 0.1930 0.2111 0.2183 0.2258 0.2382 0.2751 0.2790 0.2849 0.3023 0.3131 0.3265 0.3402 0.3426 0.3446 0.3589 0.3604 0.3641 0.3674 0.4055 0.4197 0.4309 0.4339 0.4381 0.4398 0.4487 0.4674 0.5177 0.5357 0.5476 0.5539 0.5993 0.6080 0.6250 0.6383 0.6589 0.6679 0.6733 0.6772 0.6973 0.7182 0.7384 0.7411 0.7609 0.7919 0.8089 0.8390 0.8462 0.8710 0.8752 0.9040 0.9066 0.9148 0.9170 0.9250 0.9428 0.9489 0.9874 1.0062 1.0134 1.0366 1.0438 1.0549 1.0768 1.1083 1.1183 1.1297 1.1385 1.1819 1.1906 1.2028 1.2045 1.2339 1.2600 1.2644 1.2686 1.2834 1.2891 1.3066 1.3151 1.3317 1.3367 1.3451 1.3496 1.3596 1.3946 1.4107 1.4248 1.4353 1.4499 1.4763 1.4852 1.5000 1.5098 1.5170 1.5246 1.5533 1.5607 1.5695 1.5800 1.5877 1.5911 1.6046 1.6099 1.6167 1.6508 1.6762 1.6816 1.7142 1.7306 1.7360 1.7543 1.7776 1.8074 1.8200 1.8267 1.8444 1.8507 1.8687 1.8721 1.8748 1.8772 1.8887 1.8921 1.8978 1.9012 1.9051 1.9366 1.9499 1.9531 1.9700 1.9774 1.9799 1.9810 1.9832 1.9860 1.9900 1.9925 1.9948 1.9993 2.0013 2.0069 2.0403 2.0666 2.0919 2.0948 2.1308 2.5630 2.5918 2.7183 2.7272 2.8115 3.0774 3.3456 3.4108 3.8294 3.8310 3.9150 4.0000 4.1199 4.1326 4.3416 4.3627 4.4319 4.4994 4.5211 4.6533 4.7358 4.7640 5.1783 5.3265 5.5220 5.6779 5.7233 5.7456 5.7684 6.0415 6.1687 6.2074 6.2452 6.3103 6.5347 6.5889 6.6379 6.7859 6.8812 6.9988 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8741 -14.2236 -8.2184 -7.4595 -6.2519 -5.9419 -5.1136 -4.9432 -4.2362 -4.0235 -3.6322 -3.2224 -3.2139 -2.9192 -2.6627 -2.6479 -2.5906 -2.5884 -2.4164 -2.3833 -2.3759 -2.2746 -2.1140 -2.1023 -2.0047 -1.9901 -1.9640 -1.8843 -1.8505 -1.8431 -1.7933 -1.7652 -1.7561 -1.7164 -1.5838 -1.5193 -1.4990 -1.4469 -1.4396 -1.4320 -1.4166 -1.4141 -1.4010 -1.3641 -1.3200 -1.2732 -1.2242 -1.2110 -1.1842 -1.1654 -1.1570 -1.1467 -1.1376 -1.1089 -1.0926 -1.0713 -1.0497 -1.0348 -1.0097 -0.9935 -0.9883 -0.9851 -0.9740 -0.9245 -0.9208 -0.8876 -0.8174 -0.7243 -0.7130 -0.6604 -0.6449 -0.6339 -0.6283 -0.6033 -0.5992 -0.5936 -0.5812 -0.5690 -0.5619 -0.5155 -0.4292 -0.4153 -0.4115 -0.4030 -0.3893 -0.3376 -0.3303 -0.3257 -0.2810 -0.2754 -0.2411 -0.2368 -0.2206 -0.2165 -0.1839 -0.1806 -0.1612 -0.1528 -0.1106 -0.0798 -0.0631 -0.0264 0.0217 0.0409 0.0500 0.0651 0.0672 0.0739 0.0798 0.0875 0.0950 0.1066 0.1413 0.1766 0.1846 0.1985 0.2157 0.2278 0.2331 0.2510 0.2556 0.2648 0.2722 0.2777 0.2856 0.3058 0.3205 0.3345 0.3647 0.3828 0.3913 0.3958 0.4014 0.4071 0.4216 0.4360 0.4409 0.4480 0.4730 0.5496 0.5677 0.5820 0.5838 0.5999 0.6063 0.6128 0.6252 0.6297 0.6382 0.6536 0.6581 0.6789 0.6909 0.7060 0.7412 0.8268 0.8344 0.8504 0.8558 0.8787 0.8931 0.9037 0.9092 0.9135 0.9212 0.9251 0.9346 0.9618 0.9968 1.0167 1.0404 1.0484 1.0629 1.0741 1.1004 1.1129 1.1367 1.1532 1.1631 1.1723 1.1906 1.2112 1.2221 1.2356 1.2535 1.2804 1.2907 1.3104 1.3212 1.3472 1.3611 1.3822 1.3870 1.3970 1.4048 1.4123 1.4248 1.4294 1.4398 1.4458 1.4639 1.4728 1.4948 1.5033 1.5105 1.5245 1.5266 1.5450 1.5484 1.5877 1.5994 1.6042 1.6186 1.6294 1.6324 1.6394 1.6504 1.6660 1.6799 1.6975 1.7131 1.7178 1.7273 1.7475 1.7550 1.7805 1.7858 1.7877 1.7953 1.7982 1.8081 1.8142 1.8265 1.8337 1.8392 1.8445 1.8619 1.8732 1.8768 1.8975 1.9011 1.9048 1.9076 1.9125 1.9382 1.9548 1.9602 1.9633 1.9706 1.9742 1.9878 2.0131 2.0370 2.0601 2.0678 2.0844 2.1414 2.1552 2.1893 2.3835 2.3930 2.4305 2.4365 2.5514 2.5725 2.5991 2.6207 2.6667 2.8534 3.0693 3.5877 3.6275 3.7371 3.7913 3.8275 3.9576 4.0796 4.2612 4.7901 4.8635 4.8904 5.0815 5.1954 5.2227 5.2401 5.3828 5.4454 5.6626 5.8570 6.0878 6.2772 6.3822 6.5389 6.6793 6.8247 6.8634 7.0747 7.1267 7.2517 7.2986 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8741 -14.2235 -8.2202 -7.4586 -6.2378 -5.6074 -4.7998 -4.6408 -4.6225 -4.1235 -3.8784 -3.8004 -3.7390 -3.4344 -3.1756 -2.7950 -2.7406 -2.4547 -2.2207 -2.0788 -2.0729 -1.8608 -1.8286 -1.8263 -1.8193 -1.8170 -1.7976 -1.7859 -1.7166 -1.7063 -1.6912 -1.6804 -1.6760 -1.6423 -1.4834 -1.4673 -1.4513 -1.4228 -1.4036 -1.3962 -1.3848 -1.3436 -1.3222 -1.3133 -1.3026 -1.2918 -1.2880 -1.2843 -1.2755 -1.2713 -1.2457 -1.2292 -1.2114 -1.2036 -1.1909 -1.1865 -1.1444 -1.1083 -1.0520 -1.0476 -1.0165 -1.0026 -0.9940 -0.9077 -0.9018 -0.8656 -0.8519 -0.8081 -0.7961 -0.7685 -0.7371 -0.7192 -0.7102 -0.6487 -0.6431 -0.6303 -0.6051 -0.5913 -0.5674 -0.4482 -0.4297 -0.4244 -0.4159 -0.4066 -0.3943 -0.3887 -0.3511 -0.3409 -0.2959 -0.2864 -0.2835 -0.2632 -0.2593 -0.2515 -0.1074 -0.0999 -0.0902 -0.0371 -0.0206 0.0042 0.0136 0.0202 0.0226 0.0388 0.0454 0.0520 0.0736 0.0772 0.0885 0.0981 0.1114 0.1176 0.1367 0.1482 0.1925 0.2090 0.2132 0.2218 0.2346 0.2706 0.2788 0.2817 0.2990 0.3073 0.3324 0.3385 0.3460 0.3476 0.3543 0.3590 0.3630 0.3655 0.4153 0.4225 0.4298 0.4375 0.4399 0.4434 0.4490 0.4675 0.5288 0.5384 0.5438 0.5546 0.5747 0.6051 0.6190 0.6447 0.6656 0.6708 0.6749 0.6831 0.6990 0.7115 0.7303 0.7348 0.7476 0.8051 0.8285 0.8408 0.8625 0.8741 0.8820 0.9033 0.9084 0.9150 0.9160 0.9336 0.9437 0.9480 0.9760 1.0002 1.0252 1.0358 1.0429 1.0509 1.0936 1.1028 1.1186 1.1293 1.1557 1.1843 1.1963 1.2013 1.2063 1.2205 1.2550 1.2635 1.2755 1.2862 1.2918 1.3063 1.3197 1.3264 1.3393 1.3434 1.3514 1.3586 1.3869 1.4039 1.4224 1.4366 1.4453 1.4770 1.4921 1.4984 1.5124 1.5205 1.5356 1.5472 1.5661 1.5725 1.5826 1.5905 1.5934 1.6047 1.6125 1.6231 1.6275 1.6513 1.6768 1.7194 1.7328 1.7400 1.7548 1.7890 1.8023 1.8190 1.8224 1.8421 1.8512 1.8670 1.8708 1.8759 1.8841 1.8897 1.8945 1.8965 1.9029 1.9159 1.9286 1.9470 1.9583 1.9692 1.9759 1.9790 1.9815 1.9833 1.9869 1.9910 1.9927 1.9956 1.9999 2.0031 2.0075 2.0377 2.0665 2.0875 2.0943 2.1022 2.5596 2.6227 2.7086 2.7248 2.8141 3.0311 3.3321 3.3883 3.8305 3.8323 3.9397 4.0539 4.1228 4.1482 4.2857 4.3537 4.3789 4.4486 4.5203 4.6881 4.7360 4.8100 5.2297 5.4331 5.5689 5.6717 5.7169 5.7436 5.7833 6.0032 6.1222 6.2055 6.2160 6.3013 6.4379 6.5955 6.6414 6.6932 6.9425 7.0263 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8664 -14.2132 -8.2141 -7.4484 -6.4099 -6.2099 -5.4806 -4.2746 -3.7908 -3.4852 -3.4809 -3.4781 -3.4492 -2.7916 -2.7794 -2.7724 -2.7615 -2.5693 -1.8819 -1.8778 -1.8763 -1.8742 -1.8633 -1.8145 -1.7809 -1.7757 -1.7581 -1.7221 -1.7144 -1.7124 -1.7105 -1.6743 -1.6500 -1.6481 -1.3740 -1.2338 -1.2326 -1.0770 -1.0607 -1.0603 -0.9990 -0.9854 -0.9824 -0.9719 -0.8992 -0.8967 -0.8637 -0.8195 -0.7334 -0.7030 -0.6962 -0.6789 -0.6611 -0.6499 -0.6437 -0.6075 -0.5748 -0.4404 -0.4226 -0.4089 -0.3704 -0.2867 -0.1390 -0.1330 -0.1283 -0.1260 -0.1186 -0.1135 -0.1100 -0.1091 -0.0793 -0.0619 -0.0352 -0.0270 -0.0191 -0.0182 0.0196 0.0313 0.0395 0.0529 0.0609 0.0624 0.0631 0.0647 0.0684 0.0698 0.0713 0.1136 0.2286 0.2352 0.2428 0.2482 0.2638 0.2809 0.2823 0.2849 0.2938 0.4217 0.4237 0.4303 0.4362 0.5167 0.5390 0.5600 0.5703 0.5733 0.5775 0.5856 0.5914 0.6032 0.6382 0.6568 0.6659 0.7036 0.7697 0.7856 0.7926 0.8360 0.8389 0.8414 0.8472 0.8551 0.8658 0.8802 0.8882 0.8981 0.9093 0.9164 0.9269 0.9340 0.9424 1.0200 1.0422 1.0588 1.0736 1.0973 1.1047 1.1089 1.1101 1.2081 1.2116 1.2191 1.2920 1.3482 1.3564 1.3826 1.4019 1.4330 1.4337 1.4349 1.4353 1.4356 1.4448 1.5005 1.5098 1.5224 1.5247 1.5267 1.5295 1.5304 1.5374 1.5474 1.5803 1.5879 1.5932 1.5984 1.6145 1.6172 1.6459 1.6656 1.6669 1.6857 1.7111 1.7303 1.7348 1.7402 1.7421 1.7452 1.7468 1.7680 1.7876 1.7927 1.8029 1.8198 1.8335 1.8396 1.8452 1.8525 1.8631 1.8715 1.8754 1.8904 1.9069 1.9264 1.9341 1.9386 1.9401 1.9552 1.9563 2.0004 2.0086 2.0871 2.0966 2.1061 2.1356 2.1707 2.1854 2.1976 2.2072 2.2092 2.2107 2.2143 2.2168 2.2173 2.2348 2.2383 2.2781 2.2824 2.2852 2.3118 2.3529 2.3737 2.4079 2.5014 2.5316 2.5432 2.5527 2.5553 2.5812 2.5854 2.5873 2.5975 2.6028 2.6048 2.6143 2.6187 2.6211 2.6259 2.6416 2.6664 2.6713 2.7085 2.7125 2.7175 2.7344 2.7366 2.7482 2.7597 2.8475 2.8547 2.8557 2.8605 2.8874 2.8903 2.8928 2.8945 2.9395 2.9501 3.0467 3.0521 3.0830 3.1290 3.1839 3.2116 3.2336 3.2581 3.2839 3.3165 3.4934 3.7692 3.7815 3.7964 3.8678 4.0131 4.0164 4.0198 4.0337 4.1884 4.2181 4.2271 4.2580 4.4170 5.0054 5.4464 5.5072 5.5296 5.5839 5.6244 5.8135 6.0000 6.3179 6.5221 6.6157 6.8553 6.9687 7.0072 7.0693 7.2202 7.2533 7.3013 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8664 -14.2132 -8.2163 -7.4472 -6.2686 -5.9873 -5.1554 -4.9852 -4.2405 -4.0306 -3.6200 -3.2127 -3.2062 -2.9027 -2.5944 -2.5821 -2.5051 -2.5030 -2.3314 -2.1770 -2.1708 -2.1146 -1.8172 -1.7791 -1.7747 -1.7506 -1.6728 -1.6686 -1.5680 -1.5480 -1.5242 -1.4655 -1.3916 -1.3443 -1.2597 -1.1962 -1.0738 -1.0558 -1.0337 -1.0136 -1.0036 -0.9431 -0.9101 -0.8866 -0.8811 -0.8725 -0.8603 -0.8217 -0.7074 -0.6867 -0.6431 -0.6409 -0.6360 -0.6089 -0.5960 -0.5913 -0.5726 -0.5652 -0.5606 -0.5536 -0.5329 -0.5123 -0.4985 -0.4479 -0.3523 -0.3238 -0.2295 -0.2032 -0.2000 -0.1805 -0.1693 -0.1201 -0.1005 -0.0992 -0.0800 -0.0598 -0.0446 -0.0428 -0.0205 0.0536 0.1331 0.1486 0.1544 0.1833 0.1848 0.1926 0.1978 0.2099 0.2478 0.2685 0.2749 0.2925 0.2936 0.3018 0.3106 0.3181 0.4290 0.4346 0.4500 0.4875 0.5477 0.5559 0.5800 0.6086 0.6187 0.6233 0.6402 0.6425 0.6453 0.6478 0.6550 0.6803 0.7058 0.7698 0.7758 0.7800 0.7919 0.8195 0.8388 0.8436 0.8516 0.8628 0.8701 0.8784 0.8872 0.9107 0.9228 0.9368 0.9693 0.9970 1.0013 1.0052 1.0488 1.0541 1.0711 1.0782 1.0867 1.1040 1.1744 1.1846 1.2009 1.2064 1.2177 1.2250 1.2420 1.2560 1.2589 1.2703 1.2848 1.2925 1.2979 1.3137 1.3235 1.3553 1.3639 1.4338 1.4485 1.4577 1.4714 1.4799 1.5121 1.5191 1.5283 1.5343 1.5398 1.5589 1.5901 1.6232 1.6373 1.6512 1.6646 1.6673 1.6810 1.7053 1.7084 1.7351 1.7543 1.7741 1.8043 1.8081 1.8180 1.8363 1.8590 1.8857 1.8922 1.9038 1.9366 1.9431 1.9548 1.9601 1.9828 1.9945 2.0135 2.0440 2.0551 2.0806 2.0856 2.0896 2.1013 2.1276 2.1399 2.1566 2.1682 2.1998 2.2062 2.2099 2.2186 2.2313 2.2605 2.2718 2.2734 2.2844 2.2903 2.2959 2.3063 2.3089 2.3349 2.3529 2.3786 2.4056 2.4223 2.4299 2.4359 2.4389 2.4606 2.4669 2.4770 2.4851 2.4905 2.4946 2.4987 2.5228 2.5242 2.5319 2.5522 2.5624 2.5871 2.6037 2.6250 2.6388 2.6439 2.6563 2.6626 2.6680 2.6719 2.6846 2.7143 2.7227 2.7293 2.7394 2.7500 2.7585 2.7616 2.8197 2.8541 2.8726 2.8873 2.9474 2.9939 3.0016 3.0044 3.0164 3.0341 3.0950 3.1384 3.1478 3.1918 3.2383 3.3376 3.5384 3.8749 3.9238 4.0836 4.1170 4.1784 4.1921 4.3412 4.6477 4.8991 5.0503 5.1121 5.3250 5.3919 5.5022 5.5566 5.5633 5.5916 5.7763 6.0137 6.1358 6.2631 6.4898 6.5703 6.8231 6.8694 6.9602 7.1049 7.2047 7.2582 7.2920 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8662 -14.2142 -8.2171 -7.4464 -6.2325 -5.6569 -4.8433 -4.6745 -4.6630 -4.0951 -3.9015 -3.8187 -3.7456 -3.4107 -3.1202 -2.7664 -2.6801 -2.2589 -2.1052 -1.8977 -1.8948 -1.6795 -1.5560 -1.4816 -1.4758 -1.4630 -1.4508 -1.4468 -1.4428 -1.4378 -1.3995 -1.3833 -1.3786 -1.3510 -1.2127 -1.0561 -1.0472 -1.0254 -1.0060 -0.9939 -0.9878 -0.9218 -0.9003 -0.8843 -0.8823 -0.8814 -0.8141 -0.7987 -0.7813 -0.7776 -0.7725 -0.7569 -0.7368 -0.7124 -0.7058 -0.6499 -0.6433 -0.6253 -0.5628 -0.5383 -0.5258 -0.4616 -0.4582 -0.4556 -0.4535 -0.4245 -0.4101 -0.3945 -0.3151 -0.2979 -0.1881 -0.1828 -0.1504 -0.1427 -0.1329 -0.1073 -0.1004 -0.0680 -0.0488 -0.0260 0.0502 0.0570 0.0752 0.0910 0.1383 0.1542 0.1874 0.2090 0.2803 0.3013 0.3133 0.3161 0.3332 0.3336 0.4657 0.4783 0.4844 0.5092 0.5147 0.5454 0.5557 0.5616 0.5727 0.5941 0.6016 0.6092 0.6154 0.6255 0.6301 0.6407 0.6614 0.6691 0.6908 0.7101 0.7435 0.7461 0.7514 0.8130 0.8689 0.8830 0.8958 0.9040 0.9188 0.9303 0.9413 0.9568 0.9797 0.9891 1.0030 1.0098 1.0148 1.0214 1.0329 1.0443 1.0501 1.0742 1.0895 1.0968 1.1014 1.1057 1.1652 1.1709 1.1936 1.2095 1.2322 1.2429 1.2555 1.2596 1.2716 1.2884 1.2982 1.3038 1.3243 1.3427 1.3508 1.3613 1.3807 1.4256 1.4499 1.4876 1.4899 1.5012 1.5083 1.5408 1.5472 1.5613 1.5839 1.5946 1.5954 1.6004 1.6224 1.6369 1.6681 1.6885 1.6997 1.7118 1.7234 1.7574 1.7682 1.7768 1.7802 1.8161 1.8221 1.8261 1.8323 1.8599 1.9070 1.9107 1.9149 1.9303 1.9556 1.9736 1.9962 2.0062 2.0130 2.0174 2.0328 2.0427 2.0572 2.0737 2.0850 2.1067 2.1236 2.1272 2.1345 2.1642 2.1757 2.1969 2.2247 2.2323 2.2447 2.2556 2.2566 2.2625 2.2881 2.2948 2.3020 2.3032 2.3115 2.3482 2.3790 2.3871 2.3990 2.4322 2.4594 2.4757 2.4895 2.5131 2.5471 2.5561 2.5653 2.5812 2.5941 2.6033 2.6063 2.6164 2.6191 2.6242 2.6277 2.6313 2.6551 2.7055 2.7139 2.7235 2.7300 2.7338 2.7425 2.7457 2.7524 2.7557 2.7571 2.7637 2.7765 2.7838 2.7945 2.8155 2.8229 2.8626 2.8797 2.8843 3.0863 3.1087 3.2058 3.2591 3.2782 3.4657 3.7921 3.8535 4.2100 4.2844 4.2894 4.3050 4.5110 4.5269 4.5612 4.6988 4.7280 4.7518 4.7669 4.8768 4.9938 5.0240 5.3040 5.4797 5.6568 5.9052 5.9467 5.9631 6.0006 6.1613 6.2767 6.3803 6.4758 6.4905 6.6132 6.6749 6.8199 6.9518 6.9709 7.0981 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8663 -14.2142 -8.2150 -7.4474 -6.2511 -5.9886 -5.1581 -4.9879 -4.2512 -4.0277 -3.6226 -3.2139 -3.2039 -2.9080 -2.5966 -2.5798 -2.5055 -2.5013 -2.3344 -2.1781 -2.1681 -2.1163 -1.8101 -1.7811 -1.7749 -1.7452 -1.6766 -1.6676 -1.5717 -1.5486 -1.5329 -1.4667 -1.3844 -1.3424 -1.2507 -1.1953 -1.0779 -1.0530 -1.0328 -1.0139 -1.0040 -0.9404 -0.9068 -0.8893 -0.8830 -0.8708 -0.8648 -0.8194 -0.7071 -0.6838 -0.6475 -0.6406 -0.6330 -0.6087 -0.5948 -0.5916 -0.5727 -0.5690 -0.5579 -0.5489 -0.5340 -0.5110 -0.5034 -0.4516 -0.3559 -0.3253 -0.2260 -0.2046 -0.1997 -0.1808 -0.1682 -0.1224 -0.1024 -0.0942 -0.0741 -0.0681 -0.0449 -0.0418 -0.0220 0.0570 0.1351 0.1467 0.1547 0.1818 0.1869 0.1948 0.1972 0.2068 0.2493 0.2705 0.2736 0.2913 0.2963 0.3029 0.3083 0.3170 0.4255 0.4347 0.4481 0.4892 0.5454 0.5550 0.5804 0.6053 0.6182 0.6241 0.6353 0.6381 0.6423 0.6584 0.6692 0.6820 0.7143 0.7637 0.7715 0.7787 0.7879 0.8219 0.8368 0.8433 0.8575 0.8605 0.8707 0.8726 0.8818 0.9125 0.9171 0.9336 0.9666 0.9980 1.0055 1.0070 1.0493 1.0627 1.0715 1.0783 1.0847 1.1042 1.1753 1.1843 1.1950 1.2101 1.2202 1.2282 1.2310 1.2539 1.2556 1.2677 1.2803 1.2935 1.3039 1.3171 1.3230 1.3545 1.3679 1.4293 1.4464 1.4552 1.4626 1.4986 1.5039 1.5173 1.5256 1.5296 1.5367 1.5758 1.5943 1.6157 1.6365 1.6528 1.6617 1.6677 1.6785 1.6982 1.7077 1.7314 1.7550 1.7704 1.7978 1.8116 1.8259 1.8310 1.8563 1.8655 1.8922 1.9161 1.9282 1.9501 1.9545 1.9611 1.9842 1.9984 2.0133 2.0423 2.0549 2.0809 2.0873 2.0901 2.1018 2.1245 2.1479 2.1579 2.1671 2.1964 2.1988 2.2106 2.2225 2.2336 2.2637 2.2718 2.2782 2.2851 2.2900 2.2976 2.3061 2.3081 2.3262 2.3546 2.3654 2.4103 2.4227 2.4301 2.4336 2.4414 2.4626 2.4656 2.4753 2.4798 2.4908 2.4963 2.5087 2.5193 2.5226 2.5281 2.5570 2.5629 2.5889 2.5969 2.6269 2.6361 2.6476 2.6541 2.6597 2.6673 2.6729 2.6802 2.7057 2.7249 2.7313 2.7412 2.7490 2.7591 2.7611 2.8117 2.8626 2.8666 2.8885 2.9456 2.9938 3.0022 3.0073 3.0144 3.0303 3.0869 3.1369 3.1451 3.1754 3.2328 3.3503 3.5353 3.8719 3.9125 4.0592 4.1140 4.1310 4.2137 4.3649 4.6320 4.9265 5.0475 5.0997 5.2628 5.4184 5.5094 5.5593 5.5675 5.6606 5.8597 6.0286 6.1902 6.3104 6.4852 6.6091 6.7890 6.8751 6.9614 7.1684 7.2205 7.3074 7.3404 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8662 -14.2141 -8.2169 -7.4464 -6.2334 -5.6555 -4.8390 -4.6789 -4.6614 -4.1104 -3.8956 -3.8023 -3.7438 -3.4286 -3.1258 -2.7449 -2.6760 -2.2789 -2.1125 -1.9005 -1.8950 -1.6192 -1.5818 -1.5177 -1.4769 -1.4721 -1.4514 -1.4484 -1.4435 -1.4383 -1.3972 -1.3830 -1.3572 -1.3438 -1.1776 -1.0535 -1.0482 -1.0203 -1.0030 -0.9942 -0.9870 -0.9270 -0.9074 -0.8834 -0.8832 -0.8813 -0.8677 -0.8014 -0.7799 -0.7734 -0.7654 -0.7584 -0.7426 -0.7112 -0.7041 -0.6577 -0.6461 -0.6030 -0.5565 -0.5466 -0.5224 -0.4626 -0.4573 -0.4552 -0.4540 -0.4221 -0.4020 -0.3946 -0.3298 -0.2949 -0.2055 -0.1836 -0.1455 -0.1363 -0.1342 -0.1141 -0.0966 -0.0488 -0.0427 -0.0280 0.0507 0.0535 0.0654 0.0976 0.1260 0.1565 0.1842 0.2176 0.2818 0.3029 0.3101 0.3152 0.3317 0.3348 0.4677 0.4719 0.4879 0.5081 0.5137 0.5508 0.5536 0.5619 0.5675 0.5922 0.6078 0.6108 0.6166 0.6227 0.6302 0.6442 0.6639 0.6679 0.6921 0.7024 0.7403 0.7481 0.7510 0.7974 0.8667 0.8866 0.8986 0.9057 0.9100 0.9286 0.9338 0.9572 0.9852 0.9896 1.0091 1.0118 1.0147 1.0289 1.0386 1.0462 1.0721 1.0742 1.0865 1.0927 1.0997 1.1126 1.1600 1.1690 1.1853 1.1978 1.2290 1.2426 1.2555 1.2569 1.2719 1.2915 1.2957 1.3104 1.3227 1.3352 1.3527 1.3554 1.4003 1.4251 1.4695 1.4849 1.4945 1.5015 1.5193 1.5398 1.5456 1.5645 1.5754 1.5916 1.5952 1.6015 1.6070 1.6256 1.6802 1.6886 1.6976 1.7171 1.7340 1.7531 1.7721 1.7777 1.7883 1.8170 1.8260 1.8276 1.8363 1.8500 1.8926 1.9096 1.9157 1.9338 1.9711 1.9808 1.9950 2.0045 2.0112 2.0163 2.0312 2.0400 2.0553 2.0683 2.0786 2.1064 2.1216 2.1287 2.1445 2.1636 2.1913 2.2079 2.2261 2.2401 2.2429 2.2512 2.2549 2.2679 2.2759 2.2893 2.2946 2.3074 2.3114 2.3468 2.3633 2.3886 2.4051 2.4198 2.4649 2.4748 2.4897 2.5268 2.5421 2.5561 2.5739 2.5840 2.5937 2.6021 2.6074 2.6166 2.6204 2.6236 2.6269 2.6326 2.6526 2.7126 2.7181 2.7248 2.7300 2.7327 2.7414 2.7425 2.7518 2.7554 2.7596 2.7604 2.7767 2.7834 2.7926 2.8026 2.8160 2.8604 2.8633 2.8847 3.0983 3.1150 3.2188 3.2507 3.2723 3.4196 3.7795 3.8312 4.2392 4.2823 4.2879 4.3742 4.4571 4.5206 4.5703 4.6352 4.7097 4.7395 4.7665 4.9148 4.9974 5.0503 5.3511 5.5812 5.6810 5.9046 5.9454 5.9681 6.0076 6.1307 6.1987 6.3729 6.4579 6.4840 6.5664 6.6518 6.8126 6.8639 7.0378 7.1741 the Fermi energy is 2.5493 ev ! total energy = -4875.83346610 Ry Harris-Foulkes estimate = -4875.83346610 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69754.32181651 Ry hartree contribution = 35418.18794955 Ry xc contribution = -2021.71808881 Ry ewald contribution = 31484.29607014 Ry Dispersion Correction = -2.21472916 Ry smearing contrib. (-TS) = -0.06285130 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.622E-04 5.124E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00019970 0.00030107 0.00750863 atom 2 type 1 force = -0.00014935 -0.00009684 0.00742965 atom 3 type 1 force = -0.00030272 -0.00000088 0.00726314 atom 4 type 1 force = 0.00002326 -0.00024172 0.00774194 atom 5 type 1 force = -0.00002598 -0.00025998 -0.00138415 atom 6 type 1 force = -0.00040605 -0.00023617 -0.00030204 atom 7 type 1 force = 0.00001078 -0.00023188 -0.00263666 atom 8 type 1 force = -0.00060196 -0.00040709 -0.00081394 atom 9 type 1 force = -0.00257017 0.00033635 -0.00657665 atom 10 type 1 force = 0.00500012 0.00199120 -0.00099410 atom 11 type 1 force = 0.00675319 -0.00934427 -0.01518159 atom 12 type 1 force = 0.00427117 -0.00484857 -0.02586130 atom 13 type 1 force = -0.00004702 -0.00007502 0.00748403 atom 14 type 1 force = 0.00020056 -0.00005049 0.00736806 atom 15 type 1 force = 0.00000632 0.00003609 0.00736750 atom 16 type 1 force = 0.00023884 0.00017687 0.00680370 atom 17 type 1 force = -0.00008446 -0.00058610 0.00000095 atom 18 type 1 force = 0.00045949 -0.00017970 -0.00001639 atom 19 type 1 force = -0.00036202 -0.00050974 -0.00057384 atom 20 type 1 force = -0.00037817 0.00052163 -0.00114527 atom 21 type 1 force = 0.00036706 -0.00279587 -0.00702293 atom 22 type 1 force = -0.00053705 0.00352760 -0.00678719 atom 23 type 1 force = 0.00158406 0.00235777 -0.00321156 atom 24 type 1 force = -0.00248420 0.00429616 -0.00715695 atom 25 type 1 force = -0.00000097 -0.00009481 0.00751384 atom 26 type 1 force = 0.00028789 -0.00013212 0.00749491 atom 27 type 1 force = 0.00026288 0.00024510 0.00722043 atom 28 type 1 force = -0.00006550 -0.00003394 0.00683348 atom 29 type 1 force = 0.00001346 -0.00027747 0.00009844 atom 30 type 1 force = -0.00019563 0.00046634 -0.00035991 atom 31 type 1 force = 0.00124251 0.00012898 0.00027137 atom 32 type 1 force = 0.00002885 0.00004651 -0.00076985 atom 33 type 1 force = 0.00237880 0.00032875 -0.00415725 atom 34 type 1 force = 0.00484525 -0.00278400 -0.00989807 atom 35 type 1 force = 0.00957039 0.00333434 -0.01451287 atom 36 type 1 force = 0.01357311 -0.00019195 -0.00363216 atom 37 type 1 force = -0.00009411 0.00022156 0.00738061 atom 38 type 1 force = -0.00003155 -0.00002667 0.00745886 atom 39 type 1 force = 0.00004098 -0.00016357 0.00693071 atom 40 type 1 force = -0.00015843 -0.00003428 0.00716622 atom 41 type 1 force = 0.00024051 0.00015535 0.00017961 atom 42 type 1 force = -0.00025964 -0.00022592 0.00042011 atom 43 type 1 force = 0.00008095 -0.00056188 -0.00192442 atom 44 type 1 force = 0.00013167 0.00024515 -0.00146316 atom 45 type 1 force = -0.00034231 -0.00048432 -0.00629685 atom 46 type 1 force = -0.00031974 -0.00233216 -0.00660831 atom 47 type 1 force = 0.00257100 -0.00371137 -0.00977725 atom 48 type 1 force = 0.00232551 -0.00015908 -0.00412895 atom 49 type 2 force = -0.06058467 0.06471956 0.03405140 atom 50 type 2 force = -0.00931743 0.04294540 -0.00682279 atom 51 type 3 force = -0.02210774 -0.02184108 -0.00186731 atom 52 type 3 force = 0.03336592 -0.03001318 0.00375282 atom 53 type 3 force = 0.03289801 -0.01196879 -0.00955714 atom 54 type 3 force = -0.02114599 -0.03148089 0.00570047 Total force = 0.138041 Total SCF correction = 0.000146 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.622E-04 5.124E-04 total stress (Ry/bohr**3) (kbar) P= -36.35 -0.00029990 -0.00000301 -0.00000951 -44.12 -0.44 -1.40 -0.00000301 -0.00028849 -0.00000112 -0.44 -42.44 -0.17 -0.00000951 -0.00000112 -0.00015298 -1.40 -0.17 -22.50 number of scf cycles = 2 number of bfgs steps = 1 energy old = -4875.8063939624 Ry energy new = -4875.8334660962 Ry CASE: energy _new < energy _old new trust radius = 0.2778642004 bohr new conv_thr = 0.0000000065 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767451898 3.515578814 5.265169620 Ni 3.513748985 1.762139787 5.269585772 Ni 3.498065855 3.505732131 7.051014076 Ni 1.786593697 1.775985878 7.063829285 Ni 1.716585172 3.568654986 8.828425563 Ni 3.583386569 1.673504015 8.806284561 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.765303631 7.035806444 5.269569536 Ni 3.515056777 5.274118892 5.268391851 Ni 3.512520516 7.047260865 7.030241099 Ni 1.768346402 5.262441581 7.028149238 Ni 1.743994446 7.022523554 8.729339079 Ni 3.536106980 5.298057095 8.723511527 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.275233458 3.517542892 5.269643103 Ni 7.039295388 1.761244847 5.267102119 Ni 7.062430084 3.516211273 7.015639648 Ni 5.263429969 1.755540613 7.002642742 Ni 5.333285138 3.547711274 8.658194060 Ni 7.032283701 1.734877387 8.690160674 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.273529414 7.034997845 5.263157599 Ni 7.040032314 5.275342339 5.263260229 Ni 7.040901780 7.032102706 6.996965704 Ni 5.269782749 5.268891751 6.999159131 Ni 5.304201571 7.001504495 8.710397268 Ni 7.016723150 5.296314560 8.720702627 N 4.531240833 2.592013076 10.589723221 N 3.301863551 3.181622444 10.947242823 H 5.405623943 3.288939050 10.572383656 H 4.887682823 1.830673178 11.247161050 H 3.356646804 3.810258015 11.750274296 H 2.708006878 2.373866142 11.155134925 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001177 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001177 negative rho (up, down): 1.091E-03 5.411E-04 total cpu time spent up to now is 2330.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 19.3 negative rho (up, down): 1.246E-02 1.192E-02 total cpu time spent up to now is 2366.7 secs total energy = -4875.83969097 Ry Harris-Foulkes estimate = -4875.85178707 Ry estimated scf accuracy < 0.04065717 Ry total magnetization = 30.51 Bohr mag/cell absolute magnetization = 35.30 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 7.5 negative rho (up, down): 1.006E-02 9.596E-03 total cpu time spent up to now is 2381.6 secs total energy = -4875.74516696 Ry Harris-Foulkes estimate = -4875.96148001 Ry estimated scf accuracy < 18.62991198 Ry total magnetization = 30.13 Bohr mag/cell absolute magnetization = 35.00 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 7.9 negative rho (up, down): 8.342E-03 7.913E-03 total cpu time spent up to now is 2395.1 secs total energy = -4875.81896464 Ry Harris-Foulkes estimate = -4875.87696657 Ry estimated scf accuracy < 3.89373567 Ry total magnetization = 30.23 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 4.7 negative rho (up, down): 7.121E-03 6.705E-03 total cpu time spent up to now is 2405.7 secs total energy = -4875.84451478 Ry Harris-Foulkes estimate = -4875.85315837 Ry estimated scf accuracy < 0.27596181 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 1.0 negative rho (up, down): 5.932E-03 5.560E-03 total cpu time spent up to now is 2412.7 secs total energy = -4875.84828136 Ry Harris-Foulkes estimate = -4875.84984231 Ry estimated scf accuracy < 0.02029023 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 2.4 negative rho (up, down): 4.429E-03 4.143E-03 total cpu time spent up to now is 2422.2 secs total energy = -4875.84806025 Ry Harris-Foulkes estimate = -4875.85045375 Ry estimated scf accuracy < 0.03843706 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 2.0 negative rho (up, down): 3.715E-03 3.452E-03 total cpu time spent up to now is 2430.0 secs total energy = -4875.84884808 Ry Harris-Foulkes estimate = -4875.84970620 Ry estimated scf accuracy < 0.01475811 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 1.0 negative rho (up, down): 2.948E-03 2.721E-03 total cpu time spent up to now is 2437.2 secs total energy = -4875.84928553 Ry Harris-Foulkes estimate = -4875.84945391 Ry estimated scf accuracy < 0.00346066 Ry total magnetization = 30.49 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 7.5 negative rho (up, down): 2.239E-03 2.056E-03 total cpu time spent up to now is 2454.9 secs total energy = -4875.84928855 Ry Harris-Foulkes estimate = -4875.84964538 Ry estimated scf accuracy < 0.00672764 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 4.3 negative rho (up, down): 1.908E-03 1.729E-03 total cpu time spent up to now is 2465.8 secs total energy = -4875.84942865 Ry Harris-Foulkes estimate = -4875.84961974 Ry estimated scf accuracy < 0.00267694 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.42E-07, avg # of iterations = 1.0 negative rho (up, down): 1.542E-03 1.382E-03 total cpu time spent up to now is 2473.0 secs total energy = -4875.84955750 Ry Harris-Foulkes estimate = -4875.84959707 Ry estimated scf accuracy < 0.00108628 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 1.0 negative rho (up, down): 1.308E-03 1.154E-03 total cpu time spent up to now is 2480.2 secs total energy = -4875.84955296 Ry Harris-Foulkes estimate = -4875.84966486 Ry estimated scf accuracy < 0.00346661 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 1.0 negative rho (up, down): 1.156E-03 9.999E-04 total cpu time spent up to now is 2487.3 secs total energy = -4875.84956712 Ry Harris-Foulkes estimate = -4875.84966985 Ry estimated scf accuracy < 0.00599994 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 1.0 negative rho (up, down): 1.022E-03 8.686E-04 total cpu time spent up to now is 2494.4 secs total energy = -4875.84959106 Ry Harris-Foulkes estimate = -4875.84966849 Ry estimated scf accuracy < 0.00694324 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 1.7 negative rho (up, down): 9.311E-04 7.780E-04 total cpu time spent up to now is 2503.2 secs total energy = -4875.84956594 Ry Harris-Foulkes estimate = -4875.84972480 Ry estimated scf accuracy < 0.00800592 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 1.0 negative rho (up, down): 8.613E-04 7.082E-04 total cpu time spent up to now is 2510.4 secs total energy = -4875.84964523 Ry Harris-Foulkes estimate = -4875.84965806 Ry estimated scf accuracy < 0.00023461 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.75E-08, avg # of iterations = 1.0 negative rho (up, down): 8.022E-04 6.513E-04 total cpu time spent up to now is 2517.5 secs total energy = -4875.84963968 Ry Harris-Foulkes estimate = -4875.84967360 Ry estimated scf accuracy < 0.00084497 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.75E-08, avg # of iterations = 1.0 negative rho (up, down): 7.716E-04 6.187E-04 total cpu time spent up to now is 2524.7 secs total energy = -4875.84965678 Ry Harris-Foulkes estimate = -4875.84966224 Ry estimated scf accuracy < 0.00009372 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 negative rho (up, down): 7.369E-04 5.863E-04 total cpu time spent up to now is 2531.9 secs total energy = -4875.84966031 Ry Harris-Foulkes estimate = -4875.84966346 Ry estimated scf accuracy < 0.00011511 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 negative rho (up, down): 7.158E-04 5.675E-04 total cpu time spent up to now is 2539.0 secs total energy = -4875.84966087 Ry Harris-Foulkes estimate = -4875.84966659 Ry estimated scf accuracy < 0.00011629 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 negative rho (up, down): 7.063E-04 5.543E-04 total cpu time spent up to now is 2546.1 secs total energy = -4875.84966237 Ry Harris-Foulkes estimate = -4875.84966597 Ry estimated scf accuracy < 0.00003535 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.951E-04 5.434E-04 total cpu time spent up to now is 2553.3 secs total energy = -4875.84966194 Ry Harris-Foulkes estimate = -4875.84966715 Ry estimated scf accuracy < 0.00011664 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.880E-04 5.362E-04 total cpu time spent up to now is 2560.4 secs total energy = -4875.84966236 Ry Harris-Foulkes estimate = -4875.84966718 Ry estimated scf accuracy < 0.00023516 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.798E-04 5.303E-04 total cpu time spent up to now is 2567.6 secs total energy = -4875.84966120 Ry Harris-Foulkes estimate = -4875.84967061 Ry estimated scf accuracy < 0.00089876 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.774E-04 5.263E-04 total cpu time spent up to now is 2574.8 secs total energy = -4875.84966375 Ry Harris-Foulkes estimate = -4875.84966825 Ry estimated scf accuracy < 0.00022183 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.733E-04 5.232E-04 total cpu time spent up to now is 2581.9 secs total energy = -4875.84966514 Ry Harris-Foulkes estimate = -4875.84966765 Ry estimated scf accuracy < 0.00007664 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.756E-04 5.238E-04 total cpu time spent up to now is 2589.0 secs total energy = -4875.84966514 Ry Harris-Foulkes estimate = -4875.84966728 Ry estimated scf accuracy < 0.00003193 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 1.0 negative rho (up, down): 6.751E-04 5.234E-04 total cpu time spent up to now is 2596.1 secs total energy = -4875.84966563 Ry Harris-Foulkes estimate = -4875.84966677 Ry estimated scf accuracy < 0.00002279 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.711E-04 5.199E-04 total cpu time spent up to now is 2603.4 secs total energy = -4875.84966598 Ry Harris-Foulkes estimate = -4875.84966695 Ry estimated scf accuracy < 0.00002514 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.706E-04 5.194E-04 total cpu time spent up to now is 2610.6 secs total energy = -4875.84966649 Ry Harris-Foulkes estimate = -4875.84966690 Ry estimated scf accuracy < 0.00000877 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 1.0 negative rho (up, down): 6.694E-04 5.184E-04 total cpu time spent up to now is 2617.8 secs total energy = -4875.84966678 Ry Harris-Foulkes estimate = -4875.84966684 Ry estimated scf accuracy < 0.00000556 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.705E-04 5.193E-04 total cpu time spent up to now is 2625.0 secs total energy = -4875.84966653 Ry Harris-Foulkes estimate = -4875.84966703 Ry estimated scf accuracy < 0.00000859 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.691E-04 5.181E-04 total cpu time spent up to now is 2632.2 secs total energy = -4875.84966660 Ry Harris-Foulkes estimate = -4875.84966706 Ry estimated scf accuracy < 0.00002710 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.701E-04 5.190E-04 total cpu time spent up to now is 2639.2 secs total energy = -4875.84966636 Ry Harris-Foulkes estimate = -4875.84966737 Ry estimated scf accuracy < 0.00007895 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.693E-04 5.183E-04 total cpu time spent up to now is 2646.4 secs total energy = -4875.84966672 Ry Harris-Foulkes estimate = -4875.84966701 Ry estimated scf accuracy < 0.00001642 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.685E-04 5.176E-04 total cpu time spent up to now is 2653.6 secs total energy = -4875.84966692 Ry Harris-Foulkes estimate = -4875.84966712 Ry estimated scf accuracy < 0.00000957 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.690E-04 5.180E-04 total cpu time spent up to now is 2660.8 secs total energy = -4875.84966692 Ry Harris-Foulkes estimate = -4875.84966714 Ry estimated scf accuracy < 0.00000285 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 1.0 negative rho (up, down): 6.678E-04 5.170E-04 total cpu time spent up to now is 2667.9 secs total energy = -4875.84966701 Ry Harris-Foulkes estimate = -4875.84966725 Ry estimated scf accuracy < 0.00001370 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 1.0 negative rho (up, down): 6.683E-04 5.175E-04 total cpu time spent up to now is 2675.1 secs total energy = -4875.84966701 Ry Harris-Foulkes estimate = -4875.84966733 Ry estimated scf accuracy < 0.00000488 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 1.0 negative rho (up, down): 6.686E-04 5.177E-04 total cpu time spent up to now is 2682.2 secs total energy = -4875.84966699 Ry Harris-Foulkes estimate = -4875.84966724 Ry estimated scf accuracy < 0.00000315 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 1.0 negative rho (up, down): 6.682E-04 5.174E-04 total cpu time spent up to now is 2689.3 secs total energy = -4875.84966713 Ry Harris-Foulkes estimate = -4875.84966716 Ry estimated scf accuracy < 0.00000183 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 negative rho (up, down): 6.676E-04 5.169E-04 total cpu time spent up to now is 2696.4 secs total energy = -4875.84966725 Ry Harris-Foulkes estimate = -4875.84966722 Ry estimated scf accuracy < 0.00000131 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 1.0 negative rho (up, down): 6.678E-04 5.170E-04 total cpu time spent up to now is 2703.5 secs total energy = -4875.84966720 Ry Harris-Foulkes estimate = -4875.84966735 Ry estimated scf accuracy < 0.00000682 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 1.0 negative rho (up, down): 6.677E-04 5.170E-04 total cpu time spent up to now is 2710.7 secs total energy = -4875.84966720 Ry Harris-Foulkes estimate = -4875.84966735 Ry estimated scf accuracy < 0.00001457 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 1.0 negative rho (up, down): 6.677E-04 5.170E-04 total cpu time spent up to now is 2717.9 secs total energy = -4875.84966724 Ry Harris-Foulkes estimate = -4875.84966734 Ry estimated scf accuracy < 0.00000577 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 1.0 negative rho (up, down): 6.678E-04 5.171E-04 total cpu time spent up to now is 2725.2 secs total energy = -4875.84966721 Ry Harris-Foulkes estimate = -4875.84966734 Ry estimated scf accuracy < 0.00000298 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 1.0 negative rho (up, down): 6.677E-04 5.170E-04 total cpu time spent up to now is 2732.4 secs total energy = -4875.84966727 Ry Harris-Foulkes estimate = -4875.84966728 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.674E-04 5.168E-04 total cpu time spent up to now is 2739.7 secs total energy = -4875.84966728 Ry Harris-Foulkes estimate = -4875.84966736 Ry estimated scf accuracy < 0.00000319 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.673E-04 5.167E-04 total cpu time spent up to now is 2746.9 secs total energy = -4875.84966736 Ry Harris-Foulkes estimate = -4875.84966736 Ry estimated scf accuracy < 0.00000085 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.674E-04 5.167E-04 total cpu time spent up to now is 2754.0 secs total energy = -4875.84966734 Ry Harris-Foulkes estimate = -4875.84966740 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.673E-04 5.167E-04 total cpu time spent up to now is 2761.1 secs total energy = -4875.84966735 Ry Harris-Foulkes estimate = -4875.84966739 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.673E-04 5.167E-04 total cpu time spent up to now is 2768.3 secs total energy = -4875.84966736 Ry Harris-Foulkes estimate = -4875.84966740 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.672E-04 5.166E-04 total cpu time spent up to now is 2775.5 secs total energy = -4875.84966738 Ry Harris-Foulkes estimate = -4875.84966740 Ry estimated scf accuracy < 0.00000214 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.673E-04 5.167E-04 total cpu time spent up to now is 2782.6 secs total energy = -4875.84966732 Ry Harris-Foulkes estimate = -4875.84966745 Ry estimated scf accuracy < 0.00000801 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.671E-04 5.166E-04 total cpu time spent up to now is 2789.8 secs total energy = -4875.84966739 Ry Harris-Foulkes estimate = -4875.84966740 Ry estimated scf accuracy < 0.00000177 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.672E-04 5.166E-04 total cpu time spent up to now is 2796.9 secs total energy = -4875.84966740 Ry Harris-Foulkes estimate = -4875.84966744 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.670E-04 5.165E-04 total cpu time spent up to now is 2804.1 secs total energy = -4875.84966745 Ry Harris-Foulkes estimate = -4875.84966743 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.49E-11, avg # of iterations = 1.0 negative rho (up, down): 6.671E-04 5.165E-04 total cpu time spent up to now is 2811.2 secs total energy = -4875.84966743 Ry Harris-Foulkes estimate = -4875.84966747 Ry estimated scf accuracy < 0.00000141 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.49E-11, avg # of iterations = 1.0 negative rho (up, down): 6.671E-04 5.165E-04 total cpu time spent up to now is 2818.4 secs total energy = -4875.84966743 Ry Harris-Foulkes estimate = -4875.84966745 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.671E-04 5.165E-04 total cpu time spent up to now is 2825.6 secs total energy = -4875.84966743 Ry Harris-Foulkes estimate = -4875.84966745 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.670E-04 5.165E-04 total cpu time spent up to now is 2832.8 secs total energy = -4875.84966745 Ry Harris-Foulkes estimate = -4875.84966745 Ry estimated scf accuracy < 0.00000058 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2839.9 secs total energy = -4875.84966748 Ry Harris-Foulkes estimate = -4875.84966747 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.670E-04 5.165E-04 total cpu time spent up to now is 2847.1 secs total energy = -4875.84966746 Ry Harris-Foulkes estimate = -4875.84966750 Ry estimated scf accuracy < 0.00000128 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2854.2 secs total energy = -4875.84966746 Ry Harris-Foulkes estimate = -4875.84966750 Ry estimated scf accuracy < 0.00000420 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2861.4 secs total energy = -4875.84966746 Ry Harris-Foulkes estimate = -4875.84966751 Ry estimated scf accuracy < 0.00000200 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.670E-04 5.165E-04 total cpu time spent up to now is 2868.6 secs total energy = -4875.84966745 Ry Harris-Foulkes estimate = -4875.84966750 Ry estimated scf accuracy < 0.00000088 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2875.7 secs total energy = -4875.84966748 Ry Harris-Foulkes estimate = -4875.84966747 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2882.8 secs total energy = -4875.84966748 Ry Harris-Foulkes estimate = -4875.84966750 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2889.9 secs total energy = -4875.84966750 Ry Harris-Foulkes estimate = -4875.84966750 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2897.1 secs total energy = -4875.84966750 Ry Harris-Foulkes estimate = -4875.84966750 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2904.2 secs total energy = -4875.84966749 Ry Harris-Foulkes estimate = -4875.84966751 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2911.3 secs total energy = -4875.84966750 Ry Harris-Foulkes estimate = -4875.84966750 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2918.5 secs total energy = -4875.84966751 Ry Harris-Foulkes estimate = -4875.84966751 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.164E-04 total cpu time spent up to now is 2925.6 secs total energy = -4875.84966749 Ry Harris-Foulkes estimate = -4875.84966752 Ry estimated scf accuracy < 0.00000156 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2933.0 secs total energy = -4875.84966751 Ry Harris-Foulkes estimate = -4875.84966751 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2940.1 secs total energy = -4875.84966751 Ry Harris-Foulkes estimate = -4875.84966752 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2947.3 secs total energy = -4875.84966751 Ry Harris-Foulkes estimate = -4875.84966752 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2954.5 secs total energy = -4875.84966751 Ry Harris-Foulkes estimate = -4875.84966752 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2961.7 secs total energy = -4875.84966751 Ry Harris-Foulkes estimate = -4875.84966752 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2968.9 secs total energy = -4875.84966752 Ry Harris-Foulkes estimate = -4875.84966752 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2976.0 secs total energy = -4875.84966752 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2983.2 secs total energy = -4875.84966752 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2990.3 secs total energy = -4875.84966752 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 84 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 2997.4 secs total energy = -4875.84966752 Ry Harris-Foulkes estimate = -4875.84966752 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 85 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3004.6 secs total energy = -4875.84966752 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 86 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3011.8 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 87 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3019.0 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 88 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3026.1 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 89 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3033.3 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 90 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3040.5 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 91 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3047.6 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 92 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3054.7 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 93 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3061.9 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966753 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 94 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3069.1 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000056 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 95 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3076.3 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 96 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3083.5 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 97 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3090.7 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 98 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.52E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3097.8 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration # 99 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.52E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3105.1 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #100 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.52E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7188 constr: 0.0000 atom: 2 charge: 7.3478 magn: 0.7236 constr: 0.0000 atom: 3 charge: 7.3367 magn: 0.6608 constr: 0.0000 atom: 4 charge: 7.3367 magn: 0.6607 constr: 0.0000 atom: 5 charge: 7.3378 magn: 0.6211 constr: 0.0000 atom: 6 charge: 7.3375 magn: 0.6292 constr: 0.0000 atom: 7 charge: 7.3382 magn: 0.6305 constr: 0.0000 atom: 8 charge: 7.3374 magn: 0.6235 constr: 0.0000 atom: 9 charge: 7.3355 magn: 0.6669 constr: 0.0000 atom: 10 charge: 7.3339 magn: 0.6604 constr: 0.0000 atom: 11 charge: 7.3399 magn: 0.6986 constr: 0.0000 atom: 12 charge: 7.3357 magn: 0.6437 constr: 0.0000 atom: 13 charge: 7.3478 magn: 0.7247 constr: 0.0000 atom: 14 charge: 7.3481 magn: 0.7223 constr: 0.0000 atom: 15 charge: 7.3368 magn: 0.6590 constr: 0.0000 atom: 16 charge: 7.3368 magn: 0.6574 constr: 0.0000 atom: 17 charge: 7.3374 magn: 0.6325 constr: 0.0000 atom: 18 charge: 7.3374 magn: 0.6290 constr: 0.0000 atom: 19 charge: 7.3374 magn: 0.6394 constr: 0.0000 atom: 20 charge: 7.3376 magn: 0.6285 constr: 0.0000 atom: 21 charge: 7.3365 magn: 0.6569 constr: 0.0000 atom: 22 charge: 7.3372 magn: 0.6511 constr: 0.0000 atom: 23 charge: 7.3457 magn: 0.7086 constr: 0.0000 atom: 24 charge: 7.3513 magn: 0.7005 constr: 0.0000 atom: 25 charge: 7.3477 magn: 0.7265 constr: 0.0000 atom: 26 charge: 7.3480 magn: 0.7218 constr: 0.0000 atom: 27 charge: 7.3367 magn: 0.6618 constr: 0.0000 atom: 28 charge: 7.3369 magn: 0.6561 constr: 0.0000 atom: 29 charge: 7.3375 magn: 0.6331 constr: 0.0000 atom: 30 charge: 7.3374 magn: 0.6254 constr: 0.0000 atom: 31 charge: 7.3370 magn: 0.6211 constr: 0.0000 atom: 32 charge: 7.3373 magn: 0.6302 constr: 0.0000 atom: 33 charge: 7.3367 magn: 0.6573 constr: 0.0000 atom: 34 charge: 7.3386 magn: 0.6585 constr: 0.0000 atom: 35 charge: 7.3545 magn: 0.6034 constr: 0.0000 atom: 36 charge: 7.3482 magn: 0.7011 constr: 0.0000 atom: 37 charge: 7.3480 magn: 0.7233 constr: 0.0000 atom: 38 charge: 7.3477 magn: 0.7269 constr: 0.0000 atom: 39 charge: 7.3369 magn: 0.6579 constr: 0.0000 atom: 40 charge: 7.3368 magn: 0.6601 constr: 0.0000 atom: 41 charge: 7.3371 magn: 0.6367 constr: 0.0000 atom: 42 charge: 7.3374 magn: 0.6295 constr: 0.0000 atom: 43 charge: 7.3382 magn: 0.6250 constr: 0.0000 atom: 44 charge: 7.3380 magn: 0.6360 constr: 0.0000 atom: 45 charge: 7.3399 magn: 0.6471 constr: 0.0000 atom: 46 charge: 7.3387 magn: 0.6503 constr: 0.0000 atom: 47 charge: 7.3484 magn: 0.7120 constr: 0.0000 atom: 48 charge: 7.3468 magn: 0.7147 constr: 0.0000 atom: 49 charge: 1.1926 magn: 0.0095 constr: 0.0000 atom: 50 charge: 1.3139 magn: 0.0013 constr: 0.0000 atom: 51 charge: 0.3877 magn: -0.0006 constr: 0.0000 atom: 52 charge: 0.4434 magn: 0.0011 constr: 0.0000 atom: 53 charge: 0.4453 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4570 magn: -0.0003 constr: 0.0000 total cpu time spent up to now is 3112.3 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #101 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3119.4 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #102 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3126.5 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #103 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3133.6 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #104 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3140.8 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #105 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3148.0 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #106 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3155.0 secs total energy = -4875.84966753 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #107 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3162.2 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #108 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3169.2 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #109 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3176.5 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #110 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3183.7 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #111 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3190.9 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #112 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3198.2 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #113 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3205.4 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #114 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3212.6 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #115 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3219.8 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #116 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3227.0 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966755 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #117 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3234.2 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966755 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #118 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3241.4 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #119 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3248.5 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #120 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3255.7 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #121 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3262.8 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966755 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #122 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3270.0 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #123 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.67E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3277.0 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #124 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.67E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3284.2 secs total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966754 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #125 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.67E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 total cpu time spent up to now is 3291.4 secs total energy = -4875.84966755 Ry Harris-Foulkes estimate = -4875.84966755 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell iteration #126 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.36E-12, avg # of iterations = 1.0 negative rho (up, down): 6.668E-04 5.164E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7188 constr: 0.0000 atom: 2 charge: 7.3478 magn: 0.7235 constr: 0.0000 atom: 3 charge: 7.3367 magn: 0.6607 constr: 0.0000 atom: 4 charge: 7.3367 magn: 0.6607 constr: 0.0000 atom: 5 charge: 7.3378 magn: 0.6210 constr: 0.0000 atom: 6 charge: 7.3375 magn: 0.6292 constr: 0.0000 atom: 7 charge: 7.3382 magn: 0.6304 constr: 0.0000 atom: 8 charge: 7.3374 magn: 0.6235 constr: 0.0000 atom: 9 charge: 7.3355 magn: 0.6669 constr: 0.0000 atom: 10 charge: 7.3339 magn: 0.6604 constr: 0.0000 atom: 11 charge: 7.3399 magn: 0.6986 constr: 0.0000 atom: 12 charge: 7.3357 magn: 0.6441 constr: 0.0000 atom: 13 charge: 7.3478 magn: 0.7247 constr: 0.0000 atom: 14 charge: 7.3481 magn: 0.7223 constr: 0.0000 atom: 15 charge: 7.3368 magn: 0.6590 constr: 0.0000 atom: 16 charge: 7.3368 magn: 0.6574 constr: 0.0000 atom: 17 charge: 7.3374 magn: 0.6325 constr: 0.0000 atom: 18 charge: 7.3374 magn: 0.6289 constr: 0.0000 atom: 19 charge: 7.3374 magn: 0.6394 constr: 0.0000 atom: 20 charge: 7.3376 magn: 0.6284 constr: 0.0000 atom: 21 charge: 7.3365 magn: 0.6569 constr: 0.0000 atom: 22 charge: 7.3372 magn: 0.6511 constr: 0.0000 atom: 23 charge: 7.3457 magn: 0.7086 constr: 0.0000 atom: 24 charge: 7.3513 magn: 0.7004 constr: 0.0000 atom: 25 charge: 7.3477 magn: 0.7265 constr: 0.0000 atom: 26 charge: 7.3480 magn: 0.7218 constr: 0.0000 atom: 27 charge: 7.3367 magn: 0.6618 constr: 0.0000 atom: 28 charge: 7.3368 magn: 0.6561 constr: 0.0000 atom: 29 charge: 7.3375 magn: 0.6331 constr: 0.0000 atom: 30 charge: 7.3374 magn: 0.6254 constr: 0.0000 atom: 31 charge: 7.3370 magn: 0.6211 constr: 0.0000 atom: 32 charge: 7.3373 magn: 0.6302 constr: 0.0000 atom: 33 charge: 7.3367 magn: 0.6573 constr: 0.0000 atom: 34 charge: 7.3386 magn: 0.6585 constr: 0.0000 atom: 35 charge: 7.3545 magn: 0.6037 constr: 0.0000 atom: 36 charge: 7.3482 magn: 0.7012 constr: 0.0000 atom: 37 charge: 7.3480 magn: 0.7233 constr: 0.0000 atom: 38 charge: 7.3477 magn: 0.7268 constr: 0.0000 atom: 39 charge: 7.3369 magn: 0.6579 constr: 0.0000 atom: 40 charge: 7.3368 magn: 0.6601 constr: 0.0000 atom: 41 charge: 7.3371 magn: 0.6367 constr: 0.0000 atom: 42 charge: 7.3374 magn: 0.6295 constr: 0.0000 atom: 43 charge: 7.3382 magn: 0.6250 constr: 0.0000 atom: 44 charge: 7.3380 magn: 0.6359 constr: 0.0000 atom: 45 charge: 7.3399 magn: 0.6471 constr: 0.0000 atom: 46 charge: 7.3387 magn: 0.6504 constr: 0.0000 atom: 47 charge: 7.3484 magn: 0.7120 constr: 0.0000 atom: 48 charge: 7.3468 magn: 0.7147 constr: 0.0000 atom: 49 charge: 1.1926 magn: 0.0095 constr: 0.0000 atom: 50 charge: 1.3139 magn: 0.0013 constr: 0.0000 atom: 51 charge: 0.3877 magn: -0.0006 constr: 0.0000 atom: 52 charge: 0.4434 magn: 0.0011 constr: 0.0000 atom: 53 charge: 0.4453 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4570 magn: -0.0003 constr: 0.0000 total cpu time spent up to now is 3298.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.4328 -13.7568 -8.2197 -7.7521 -6.3711 -6.0936 -5.4179 -4.1507 -3.5844 -3.4903 -3.4835 -3.4794 -3.4066 -2.8220 -2.8125 -2.8075 -2.7946 -2.6206 -2.2463 -2.2451 -2.2425 -2.2408 -2.0793 -2.0599 -2.0339 -2.0323 -2.0056 -1.9965 -1.9957 -1.9938 -1.9394 -1.9002 -1.8958 -1.8304 -1.6623 -1.6456 -1.5948 -1.5648 -1.5499 -1.5381 -1.4023 -1.3890 -1.3887 -1.3173 -1.2628 -1.2397 -1.2287 -1.2076 -1.2043 -1.1949 -1.1593 -1.1150 -1.1058 -1.1008 -1.0916 -1.0665 -0.9571 -0.8902 -0.8327 -0.8191 -0.8106 -0.7743 -0.7587 -0.7543 -0.7478 -0.7465 -0.6694 -0.6613 -0.6591 -0.6527 -0.6494 -0.6479 -0.6416 -0.6394 -0.6352 -0.6126 -0.5615 -0.5416 -0.5219 -0.5199 -0.5189 -0.5081 -0.5039 -0.5002 -0.4899 -0.4871 -0.4849 -0.4758 -0.4105 -0.2922 -0.2823 -0.2769 -0.2600 -0.2231 -0.2224 -0.2201 -0.2063 -0.1290 -0.1257 -0.1254 -0.1177 -0.0698 -0.0554 -0.0371 -0.0142 0.0024 0.0322 0.0334 0.0356 0.0373 0.0424 0.0560 0.0680 0.1003 0.1124 0.1865 0.1911 0.2027 0.2098 0.2123 0.2263 0.2319 0.2365 0.2482 0.2567 0.2677 0.2700 0.2958 0.3047 0.3253 0.3409 0.4302 0.4381 0.4442 0.4456 0.4742 0.4833 0.5895 0.6157 0.6300 0.6342 0.6410 0.6911 0.7003 0.7107 0.7113 0.7138 0.7145 0.7412 0.7651 0.7792 0.8013 0.8274 0.8392 0.8402 0.8575 0.8631 0.8803 0.8995 0.9254 0.9303 0.9393 0.9418 0.9510 0.9600 0.9811 0.9851 0.9966 0.9977 1.0096 1.0112 1.0190 1.0200 1.0401 1.0606 1.0841 1.0942 1.0983 1.1145 1.1217 1.1346 1.1372 1.1461 1.1755 1.1825 1.1914 1.2053 1.2146 1.2233 1.2256 1.2394 1.2502 1.2654 1.2733 1.2813 1.2920 1.3064 1.3116 1.3883 1.3911 1.4006 1.4273 1.4482 1.4509 1.4531 1.4592 1.4603 1.4625 1.4665 1.4677 1.4689 1.6032 1.6115 1.6246 1.6321 1.6364 1.6444 1.6467 1.6545 1.6966 1.7183 1.7252 1.7606 1.7714 1.7823 1.7855 1.7926 1.8029 1.8093 1.8200 1.8254 1.8343 1.8575 1.8612 1.8657 1.8859 1.9370 1.9397 1.9452 1.9536 1.9600 1.9620 1.9644 1.9658 1.9762 2.0010 2.0095 2.0535 2.0559 2.0611 2.0650 2.0850 2.0875 2.1127 2.1252 2.1459 2.1544 2.1570 2.3669 2.3679 2.6657 2.6889 2.6936 2.7189 2.7751 2.7768 2.8113 2.8804 3.2092 3.3623 3.3698 3.3748 3.4269 3.5131 3.5281 3.5282 3.5661 3.7674 3.7894 3.8389 4.0363 4.2249 4.9703 5.2899 5.3134 5.3710 5.4854 5.4888 5.6705 5.9485 6.3823 6.4798 6.5020 6.7918 6.9182 6.9364 6.9956 7.0740 7.0906 7.1095 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.4328 -13.7568 -8.2211 -7.7527 -6.1694 -5.9245 -5.1025 -4.9459 -4.1651 -3.8788 -3.4612 -3.2335 -3.2207 -2.9133 -2.6724 -2.6569 -2.6022 -2.6004 -2.4100 -2.3941 -2.3818 -2.2844 -2.1240 -2.1133 -2.0163 -1.9987 -1.9746 -1.8907 -1.8572 -1.8455 -1.7911 -1.7762 -1.7637 -1.7136 -1.5976 -1.5335 -1.5128 -1.4592 -1.4460 -1.4357 -1.4265 -1.4202 -1.4045 -1.3805 -1.3302 -1.2662 -1.2253 -1.2142 -1.2029 -1.1770 -1.1626 -1.1597 -1.1445 -1.1176 -1.1037 -1.0719 -1.0477 -1.0434 -1.0241 -1.0056 -0.9997 -0.9971 -0.9719 -0.9395 -0.9216 -0.8781 -0.8182 -0.7296 -0.7189 -0.6685 -0.6496 -0.6417 -0.6399 -0.6116 -0.6091 -0.6015 -0.5873 -0.5773 -0.5652 -0.5198 -0.4379 -0.4248 -0.4137 -0.4109 -0.3929 -0.3417 -0.3344 -0.3317 -0.2850 -0.2818 -0.2463 -0.2400 -0.2273 -0.2211 -0.1887 -0.1863 -0.1648 -0.1615 -0.1184 -0.0821 -0.0775 -0.0293 0.0202 0.0434 0.0506 0.0575 0.0604 0.0654 0.0746 0.0807 0.0853 0.0974 0.1221 0.1688 0.1917 0.1980 0.2071 0.2151 0.2221 0.2450 0.2509 0.2603 0.2690 0.2764 0.2867 0.3029 0.3166 0.3257 0.3680 0.3809 0.3901 0.3951 0.3985 0.4035 0.4113 0.4263 0.4333 0.4425 0.4701 0.5536 0.5652 0.5747 0.5776 0.5933 0.6012 0.6071 0.6216 0.6325 0.6376 0.6521 0.6563 0.6640 0.6859 0.7047 0.7403 0.8236 0.8308 0.8444 0.8585 0.8806 0.8856 0.8987 0.9127 0.9146 0.9187 0.9201 0.9312 0.9519 0.9935 1.0198 1.0428 1.0450 1.0637 1.0744 1.0916 1.1091 1.1424 1.1541 1.1629 1.1748 1.1858 1.2092 1.2209 1.2445 1.2571 1.2641 1.2896 1.3046 1.3140 1.3462 1.3630 1.3698 1.3825 1.3921 1.4044 1.4115 1.4250 1.4324 1.4363 1.4430 1.4639 1.4758 1.4881 1.5022 1.5091 1.5163 1.5249 1.5390 1.5464 1.5872 1.5979 1.6044 1.6201 1.6251 1.6319 1.6355 1.6434 1.6731 1.6864 1.6994 1.7136 1.7190 1.7263 1.7379 1.7529 1.7842 1.7846 1.7901 1.7929 1.7942 1.8056 1.8141 1.8221 1.8320 1.8417 1.8459 1.8690 1.8716 1.8761 1.8988 1.9010 1.9065 1.9085 1.9109 1.9390 1.9516 1.9621 1.9665 1.9688 1.9820 1.9887 2.0034 2.0335 2.0589 2.0724 2.0831 2.1374 2.1510 2.1894 2.3802 2.3869 2.4305 2.4350 2.5582 2.5703 2.6058 2.6265 2.6897 2.8238 3.0634 3.5965 3.6263 3.7747 3.8032 3.8644 3.9312 4.0588 4.2803 4.7964 4.8504 4.8986 5.1719 5.2027 5.2221 5.2440 5.3389 5.4079 5.6237 5.8344 6.0410 6.2621 6.3705 6.6228 6.7179 6.8182 6.8964 7.0044 7.1118 7.2207 7.2750 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.4327 -13.7579 -8.2224 -7.7509 -6.1121 -5.6121 -4.7949 -4.6429 -4.6313 -3.9294 -3.8927 -3.7772 -3.6811 -3.3472 -3.1692 -2.8232 -2.7449 -2.4497 -2.2074 -2.0863 -2.0844 -1.8663 -1.8407 -1.8350 -1.8286 -1.8273 -1.8247 -1.7796 -1.7181 -1.7137 -1.6990 -1.6901 -1.6819 -1.6441 -1.5048 -1.4782 -1.4632 -1.4344 -1.4152 -1.4022 -1.3949 -1.3601 -1.3401 -1.3265 -1.3128 -1.3007 -1.2886 -1.2863 -1.2734 -1.2613 -1.2426 -1.2368 -1.2156 -1.2120 -1.1979 -1.1950 -1.1350 -1.1062 -1.0878 -1.0498 -1.0242 -1.0109 -0.9878 -0.9132 -0.9122 -0.8700 -0.8632 -0.8200 -0.7945 -0.7760 -0.7338 -0.7270 -0.7134 -0.6628 -0.6518 -0.6332 -0.6256 -0.5919 -0.5678 -0.4557 -0.4368 -0.4291 -0.4214 -0.4094 -0.4032 -0.3907 -0.3555 -0.3374 -0.3293 -0.2977 -0.2883 -0.2672 -0.2615 -0.2568 -0.1115 -0.1014 -0.0996 -0.0411 -0.0261 0.0013 0.0055 0.0149 0.0267 0.0345 0.0438 0.0467 0.0611 0.0748 0.0840 0.0935 0.1013 0.1106 0.1327 0.1463 0.1896 0.2091 0.2147 0.2242 0.2357 0.2754 0.2788 0.2835 0.2978 0.3053 0.3192 0.3345 0.3378 0.3405 0.3516 0.3569 0.3596 0.3635 0.3971 0.4140 0.4259 0.4313 0.4341 0.4392 0.4439 0.4598 0.5142 0.5294 0.5448 0.5539 0.5887 0.6067 0.6177 0.6326 0.6525 0.6675 0.6721 0.6774 0.6954 0.7143 0.7294 0.7391 0.7523 0.7924 0.8078 0.8333 0.8426 0.8698 0.8745 0.9028 0.9058 0.9135 0.9158 0.9219 0.9389 0.9462 0.9739 1.0015 1.0099 1.0295 1.0400 1.0509 1.0744 1.1058 1.1162 1.1283 1.1335 1.1797 1.1875 1.2018 1.2035 1.2312 1.2580 1.2630 1.2664 1.2841 1.2866 1.3044 1.3128 1.3291 1.3362 1.3434 1.3476 1.3533 1.3899 1.4092 1.4240 1.4333 1.4453 1.4759 1.4858 1.4998 1.5068 1.5134 1.5220 1.5520 1.5617 1.5684 1.5791 1.5850 1.5890 1.6021 1.6077 1.6161 1.6476 1.6753 1.6774 1.7124 1.7265 1.7319 1.7533 1.7759 1.8061 1.8206 1.8265 1.8446 1.8473 1.8669 1.8719 1.8744 1.8766 1.8890 1.8926 1.8985 1.9005 1.9049 1.9378 1.9497 1.9542 1.9701 1.9773 1.9791 1.9813 1.9835 1.9863 1.9903 1.9925 1.9957 1.9994 2.0010 2.0076 2.0405 2.0671 2.0887 2.0948 2.1201 2.5667 2.5947 2.7158 2.7248 2.7997 3.0702 3.3443 3.4001 3.8255 3.8283 3.9260 4.0100 4.1174 4.1316 4.3421 4.3695 4.4285 4.4966 4.5215 4.6459 4.7311 4.7533 5.2146 5.3560 5.5102 5.6808 5.7272 5.7489 5.7617 6.0383 6.1592 6.2063 6.2410 6.3444 6.5266 6.5958 6.6476 6.7813 6.9592 7.0061 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.4327 -13.7579 -8.2212 -7.7504 -6.1513 -5.9252 -5.1048 -4.9511 -4.1767 -3.8860 -3.4563 -3.2329 -3.2231 -2.9126 -2.6726 -2.6576 -2.6016 -2.5998 -2.4104 -2.3944 -2.3830 -2.2850 -2.1254 -2.1110 -2.0141 -1.9977 -1.9729 -1.8899 -1.8593 -1.8452 -1.7957 -1.7741 -1.7648 -1.7186 -1.5906 -1.5307 -1.5056 -1.4563 -1.4477 -1.4400 -1.4244 -1.4221 -1.4038 -1.3769 -1.3297 -1.2675 -1.2330 -1.2177 -1.1930 -1.1737 -1.1639 -1.1547 -1.1432 -1.1147 -1.1020 -1.0805 -1.0540 -1.0435 -1.0176 -1.0039 -0.9968 -0.9954 -0.9712 -0.9335 -0.9297 -0.8866 -0.8198 -0.7316 -0.7193 -0.6664 -0.6519 -0.6415 -0.6376 -0.6112 -0.6070 -0.6006 -0.5877 -0.5746 -0.5672 -0.5231 -0.4371 -0.4234 -0.4158 -0.4092 -0.3954 -0.3419 -0.3354 -0.3304 -0.2863 -0.2807 -0.2465 -0.2407 -0.2268 -0.2223 -0.1886 -0.1846 -0.1671 -0.1601 -0.1188 -0.0834 -0.0716 -0.0289 0.0189 0.0359 0.0442 0.0591 0.0607 0.0688 0.0732 0.0822 0.0902 0.0997 0.1376 0.1699 0.1752 0.1971 0.2091 0.2224 0.2248 0.2468 0.2518 0.2597 0.2661 0.2711 0.2770 0.3004 0.3151 0.3282 0.3633 0.3792 0.3865 0.3946 0.3994 0.4055 0.4151 0.4318 0.4402 0.4448 0.4698 0.5483 0.5649 0.5778 0.5810 0.5975 0.6054 0.6076 0.6193 0.6241 0.6383 0.6529 0.6564 0.6734 0.6868 0.7004 0.7402 0.8244 0.8325 0.8482 0.8510 0.8731 0.8903 0.8999 0.9070 0.9091 0.9185 0.9229 0.9303 0.9560 0.9947 1.0147 1.0399 1.0467 1.0607 1.0736 1.0950 1.1104 1.1360 1.1488 1.1629 1.1695 1.1834 1.2094 1.2229 1.2343 1.2500 1.2751 1.2831 1.3069 1.3168 1.3461 1.3624 1.3780 1.3848 1.3937 1.4028 1.4110 1.4228 1.4259 1.4393 1.4428 1.4623 1.4704 1.4929 1.5006 1.5092 1.5214 1.5247 1.5400 1.5464 1.5876 1.5995 1.6009 1.6185 1.6277 1.6306 1.6376 1.6479 1.6649 1.6790 1.6959 1.7134 1.7161 1.7259 1.7452 1.7527 1.7811 1.7852 1.7886 1.7956 1.7976 1.8070 1.8138 1.8252 1.8338 1.8380 1.8441 1.8605 1.8721 1.8759 1.8978 1.9009 1.9045 1.9080 1.9124 1.9373 1.9521 1.9615 1.9625 1.9706 1.9745 1.9866 2.0104 2.0341 2.0614 2.0696 2.0854 2.1392 2.1473 2.1891 2.3814 2.3896 2.4298 2.4358 2.5522 2.5726 2.5959 2.6203 2.6703 2.8364 3.0639 3.5887 3.6267 3.7373 3.8018 3.8298 3.9525 4.0725 4.2601 4.8099 4.8566 4.8876 5.1043 5.1936 5.2206 5.2370 5.3890 5.4488 5.6666 5.8549 6.1164 6.2859 6.3775 6.5373 6.7440 6.8434 6.8564 7.0667 7.1558 7.2678 7.3344 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.4327 -13.7578 -8.2223 -7.7508 -6.1134 -5.6104 -4.7908 -4.6470 -4.6299 -3.9548 -3.8871 -3.7692 -3.6526 -3.3692 -3.1854 -2.8026 -2.7254 -2.4674 -2.2222 -2.0909 -2.0830 -1.8657 -1.8385 -1.8343 -1.8294 -1.8273 -1.8031 -1.7892 -1.7252 -1.7167 -1.6942 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0.9075 0.9137 0.9159 0.9320 0.9417 0.9449 0.9695 1.0027 1.0203 1.0317 1.0372 1.0498 1.0904 1.0998 1.1168 1.1256 1.1512 1.1808 1.1949 1.2006 1.2047 1.2192 1.2526 1.2615 1.2759 1.2852 1.2879 1.3027 1.3151 1.3230 1.3367 1.3426 1.3499 1.3557 1.3826 1.4017 1.4204 1.4315 1.4407 1.4757 1.4917 1.4954 1.5102 1.5180 1.5335 1.5465 1.5645 1.5704 1.5810 1.5875 1.5901 1.6033 1.6104 1.6213 1.6253 1.6481 1.6771 1.7171 1.7302 1.7395 1.7528 1.7884 1.8023 1.8194 1.8223 1.8423 1.8499 1.8664 1.8706 1.8746 1.8851 1.8898 1.8940 1.8958 1.9029 1.9141 1.9261 1.9484 1.9586 1.9677 1.9765 1.9791 1.9814 1.9837 1.9870 1.9910 1.9935 1.9964 1.9999 2.0042 2.0076 2.0384 2.0668 2.0752 2.0944 2.0983 2.5544 2.6223 2.7052 2.7219 2.8153 3.0283 3.3284 3.3875 3.8273 3.8294 3.9332 4.0557 4.1228 4.1482 4.2969 4.3513 4.3838 4.4792 4.5202 4.6789 4.7305 4.7919 5.2442 5.4305 5.5715 5.6760 5.7252 5.7418 5.7802 6.0310 6.1528 6.2037 6.2121 6.2832 6.4498 6.6170 6.6428 6.6960 7.0086 7.0301 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.4225 -13.7430 -8.2175 -7.7416 -6.4143 -6.0942 -5.4617 -4.1784 -3.5714 -3.4984 -3.4917 -3.4875 -3.3860 -2.8013 -2.7899 -2.7845 -2.7685 -2.5514 -1.8912 -1.8905 -1.8857 -1.8845 -1.8542 -1.8263 -1.7875 -1.7839 -1.7630 -1.7286 -1.7256 -1.7203 -1.7196 -1.6688 -1.6621 -1.6603 -1.3916 -1.2444 -1.2429 -1.0902 -1.0620 -1.0617 -1.0073 -0.9924 -0.9916 -0.9696 -0.9056 -0.9031 -0.8753 -0.8024 -0.7415 -0.7147 -0.7032 -0.6802 -0.6729 -0.6599 -0.6528 -0.6091 -0.5739 -0.4478 -0.4309 -0.4116 -0.3839 -0.2899 -0.1492 -0.1449 -0.1386 -0.1360 -0.1248 -0.1191 -0.1145 -0.1136 -0.0854 -0.0675 -0.0431 -0.0352 -0.0309 -0.0284 0.0009 0.0161 0.0277 0.0447 0.0564 0.0590 0.0600 0.0608 0.0634 0.0653 0.0659 0.0919 0.2244 0.2281 0.2348 0.2440 0.2582 0.2752 0.2779 0.2804 0.2886 0.4158 0.4184 0.4267 0.4325 0.5106 0.5283 0.5522 0.5663 0.5703 0.5738 0.5826 0.5874 0.6030 0.6334 0.6485 0.6564 0.6970 0.7647 0.7806 0.7911 0.8241 0.8285 0.8311 0.8366 0.8600 0.8708 0.8750 0.8858 0.8968 0.9042 0.9095 0.9203 0.9261 0.9342 1.0185 1.0384 1.0551 1.0689 1.0880 1.0961 1.1008 1.1020 1.2019 1.2029 1.2178 1.3003 1.3420 1.3571 1.3819 1.4092 1.4284 1.4326 1.4338 1.4342 1.4345 1.4407 1.4948 1.5061 1.5198 1.5235 1.5253 1.5275 1.5282 1.5339 1.5449 1.5787 1.5835 1.5928 1.5953 1.6116 1.6220 1.6452 1.6629 1.6634 1.6803 1.7097 1.7289 1.7333 1.7372 1.7403 1.7437 1.7441 1.7652 1.7877 1.7925 1.8029 1.8151 1.8350 1.8398 1.8436 1.8507 1.8638 1.8704 1.8786 1.8882 1.9058 1.9265 1.9332 1.9369 1.9392 1.9490 1.9574 2.0000 2.0075 2.0803 2.0898 2.1046 2.1273 2.1719 2.1870 2.1971 2.2043 2.2071 2.2096 2.2116 2.2129 2.2153 2.2294 2.2334 2.2736 2.2804 2.2836 2.3090 2.3550 2.3722 2.3963 2.5001 2.5381 2.5469 2.5539 2.5580 2.5790 2.5871 2.5912 2.5994 2.6041 2.6082 2.6130 2.6188 2.6211 2.6231 2.6413 2.6665 2.6700 2.7109 2.7158 2.7183 2.7343 2.7358 2.7472 2.7551 2.8489 2.8553 2.8582 2.8633 2.8808 2.8876 2.8898 2.8937 2.9337 2.9489 3.0452 3.0571 3.0831 3.1208 3.1846 3.2105 3.2337 3.2580 3.2804 3.3262 3.4824 3.7716 3.7805 3.7903 3.8513 4.0128 4.0142 4.0154 4.0275 4.1849 4.2173 4.2347 4.2781 4.4001 5.0184 5.4880 5.5033 5.5443 5.5866 5.6173 5.8110 6.0123 6.4692 6.4790 6.6052 6.8824 6.9841 7.0103 7.0562 7.2050 7.2396 7.2996 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.4225 -13.7430 -8.2189 -7.7422 -6.1731 -5.9612 -5.1471 -4.9905 -4.1973 -3.8949 -3.4307 -3.2255 -3.2090 -2.9004 -2.6074 -2.5893 -2.5171 -2.5137 -2.3224 -2.1895 -2.1802 -2.1261 -1.8236 -1.7875 -1.7821 -1.7574 -1.6834 -1.6701 -1.5700 -1.5512 -1.5152 -1.4770 -1.4116 -1.3540 -1.2506 -1.2022 -1.0830 -1.0634 -1.0368 -1.0234 -1.0131 -0.9540 -0.9153 -0.8977 -0.8900 -0.8812 -0.8740 -0.8163 -0.7176 -0.6844 -0.6533 -0.6476 -0.6436 -0.6169 -0.6042 -0.6016 -0.5796 -0.5744 -0.5689 -0.5624 -0.5429 -0.5228 -0.4978 -0.4499 -0.3616 -0.3332 -0.2333 -0.2112 -0.2094 -0.1887 -0.1780 -0.1279 -0.1070 -0.1055 -0.0876 -0.0689 -0.0546 -0.0505 -0.0262 0.0458 0.1257 0.1424 0.1468 0.1762 0.1786 0.1848 0.1924 0.2021 0.2437 0.2637 0.2710 0.2876 0.2896 0.2954 0.3059 0.3105 0.4226 0.4291 0.4418 0.4763 0.5441 0.5531 0.5767 0.6028 0.6115 0.6155 0.6365 0.6388 0.6411 0.6446 0.6488 0.6728 0.6987 0.7631 0.7713 0.7748 0.7842 0.8122 0.8284 0.8370 0.8484 0.8590 0.8664 0.8718 0.8838 0.9072 0.9164 0.9339 0.9620 0.9901 1.0028 1.0057 1.0463 1.0511 1.0655 1.0728 1.0846 1.1030 1.1748 1.1804 1.1949 1.2049 1.2147 1.2227 1.2373 1.2521 1.2538 1.2685 1.2857 1.2930 1.2975 1.3100 1.3220 1.3552 1.3618 1.4346 1.4446 1.4550 1.4678 1.4751 1.5101 1.5165 1.5262 1.5322 1.5345 1.5528 1.5885 1.6195 1.6362 1.6500 1.6637 1.6651 1.6768 1.7001 1.7070 1.7294 1.7529 1.7761 1.8003 1.8072 1.8140 1.8349 1.8580 1.8785 1.8911 1.9013 1.9308 1.9388 1.9524 1.9574 1.9808 1.9927 2.0115 2.0419 2.0511 2.0809 2.0843 2.0891 2.0993 2.1257 2.1392 2.1572 2.1657 2.1985 2.2034 2.2106 2.2167 2.2280 2.2618 2.2698 2.2735 2.2825 2.2890 2.2939 2.3037 2.3080 2.3323 2.3525 2.3737 2.4037 2.4218 2.4284 2.4344 2.4376 2.4591 2.4674 2.4760 2.4830 2.4895 2.4941 2.4990 2.5225 2.5231 2.5310 2.5513 2.5620 2.5878 2.6032 2.6281 2.6388 2.6439 2.6561 2.6617 2.6677 2.6706 2.6838 2.7120 2.7200 2.7283 2.7387 2.7501 2.7571 2.7595 2.8165 2.8560 2.8745 2.8866 2.9482 2.9930 3.0021 3.0038 3.0152 3.0313 3.0940 3.1355 3.1463 3.1903 3.2408 3.3276 3.5324 3.8769 3.9199 4.0825 4.1146 4.1751 4.2046 4.3343 4.6486 4.9146 5.0493 5.1123 5.3381 5.4023 5.5017 5.5556 5.5674 5.6024 5.7771 6.0302 6.1506 6.2877 6.4841 6.7342 6.8146 6.8989 6.9771 7.1078 7.2192 7.2843 7.3093 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.4223 -13.7441 -8.2204 -7.7403 -6.1015 -5.6591 -4.8354 -4.6817 -4.6698 -3.9422 -3.9103 -3.7873 -3.6779 -3.3218 -3.1137 -2.7757 -2.6863 -2.2641 -2.0940 -1.9093 -1.9049 -1.6774 -1.5653 -1.4900 -1.4870 -1.4695 -1.4633 -1.4568 -1.4537 -1.4442 -1.4161 -1.3849 -1.3578 -1.3424 -1.2279 -1.0645 -1.0579 -1.0336 -1.0148 -1.0036 -0.9992 -0.9371 -0.9092 -0.8877 -0.8864 -0.8829 -0.8316 -0.8116 -0.7935 -0.7863 -0.7818 -0.7635 -0.7280 -0.7170 -0.7059 -0.6602 -0.6488 -0.6381 -0.5710 -0.5479 -0.5339 -0.4678 -0.4665 -0.4636 -0.4621 -0.4324 -0.4179 -0.3961 -0.3238 -0.3085 -0.1937 -0.1888 -0.1557 -0.1477 -0.1377 -0.1125 -0.1060 -0.0813 -0.0514 -0.0347 0.0417 0.0486 0.0706 0.0809 0.1300 0.1471 0.1824 0.2000 0.2746 0.2936 0.3039 0.3096 0.3292 0.3299 0.4557 0.4713 0.4806 0.5038 0.5087 0.5414 0.5475 0.5569 0.5628 0.5859 0.5955 0.6062 0.6137 0.6227 0.6300 0.6378 0.6560 0.6618 0.6838 0.7012 0.7396 0.7431 0.7472 0.8125 0.8666 0.8790 0.8980 0.9013 0.9175 0.9283 0.9328 0.9511 0.9691 0.9786 0.9973 1.0083 1.0135 1.0189 1.0255 1.0416 1.0508 1.0733 1.0853 1.0922 1.0963 1.0998 1.1612 1.1663 1.1931 1.2085 1.2257 1.2351 1.2512 1.2548 1.2676 1.2864 1.2936 1.2994 1.3216 1.3393 1.3474 1.3551 1.3763 1.4164 1.4584 1.4834 1.4883 1.4993 1.5072 1.5394 1.5457 1.5584 1.5814 1.5935 1.5938 1.5953 1.6141 1.6382 1.6647 1.6868 1.6942 1.7095 1.7164 1.7562 1.7666 1.7742 1.7776 1.8138 1.8195 1.8241 1.8300 1.8557 1.9048 1.9061 1.9159 1.9286 1.9556 1.9725 1.9943 2.0060 2.0114 2.0139 2.0308 2.0402 2.0528 2.0733 2.0844 2.1041 2.1243 2.1271 2.1347 2.1638 2.1758 2.1945 2.2221 2.2351 2.2443 2.2540 2.2562 2.2598 2.2875 2.2924 2.2958 2.3003 2.3124 2.3471 2.3765 2.3849 2.3985 2.4307 2.4598 2.4744 2.4888 2.5102 2.5448 2.5555 2.5658 2.5817 2.5938 2.6025 2.6049 2.6151 2.6179 2.6229 2.6280 2.6299 2.6546 2.7031 2.7173 2.7252 2.7295 2.7331 2.7415 2.7463 2.7519 2.7554 2.7565 2.7625 2.7758 2.7825 2.7958 2.8163 2.8247 2.8623 2.8811 2.8831 3.0882 3.1109 3.2012 3.2556 3.2738 3.4545 3.7911 3.8440 4.2197 4.2830 4.2884 4.3118 4.5122 4.5285 4.5584 4.6989 4.7275 4.7580 4.7681 4.8647 4.9902 5.0154 5.3329 5.5063 5.6432 5.9092 5.9469 5.9708 5.9974 6.1609 6.2601 6.4112 6.4731 6.4900 6.6171 6.6666 6.8496 6.9468 7.0554 7.1682 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.4224 -13.7442 -8.2190 -7.7398 -6.1556 -5.9601 -5.1493 -4.9959 -4.2086 -3.9030 -3.4267 -3.2246 -3.2125 -2.8986 -2.6067 -2.5901 -2.5168 -2.5133 -2.3246 -2.1901 -2.1786 -2.1270 -1.8171 -1.7883 -1.7813 -1.7561 -1.6840 -1.6754 -1.5680 -1.5518 -1.5248 -1.4788 -1.4007 -1.3531 -1.2380 -1.2027 -1.0867 -1.0618 -1.0330 -1.0243 -1.0132 -0.9529 -0.9151 -0.8990 -0.8919 -0.8798 -0.8746 -0.8142 -0.7174 -0.6827 -0.6559 -0.6484 -0.6385 -0.6174 -0.6048 -0.6011 -0.5808 -0.5761 -0.5682 -0.5580 -0.5439 -0.5230 -0.5018 -0.4555 -0.3652 -0.3345 -0.2299 -0.2135 -0.2078 -0.1901 -0.1773 -0.1293 -0.1099 -0.1018 -0.0821 -0.0752 -0.0529 -0.0507 -0.0280 0.0482 0.1271 0.1425 0.1479 0.1762 0.1790 0.1885 0.1910 0.1996 0.2449 0.2659 0.2692 0.2863 0.2911 0.2961 0.3040 0.3097 0.4196 0.4286 0.4399 0.4799 0.5416 0.5533 0.5773 0.6002 0.6114 0.6163 0.6316 0.6342 0.6392 0.6517 0.6611 0.6738 0.7100 0.7562 0.7625 0.7761 0.7823 0.8151 0.8274 0.8352 0.8533 0.8559 0.8656 0.8673 0.8797 0.9080 0.9116 0.9296 0.9607 0.9900 1.0058 1.0074 1.0480 1.0581 1.0672 1.0741 1.0885 1.1034 1.1716 1.1812 1.1933 1.2078 1.2187 1.2272 1.2279 1.2482 1.2519 1.2649 1.2790 1.2913 1.3016 1.3151 1.3217 1.3519 1.3656 1.4267 1.4465 1.4526 1.4583 1.4917 1.5009 1.5154 1.5240 1.5261 1.5333 1.5681 1.5878 1.6101 1.6361 1.6500 1.6612 1.6664 1.6768 1.6925 1.7037 1.7272 1.7528 1.7704 1.7956 1.8095 1.8218 1.8272 1.8553 1.8654 1.8911 1.9123 1.9224 1.9446 1.9525 1.9603 1.9830 1.9958 2.0099 2.0390 2.0518 2.0807 2.0863 2.0894 2.1009 2.1234 2.1471 2.1583 2.1653 2.1950 2.1987 2.2079 2.2202 2.2316 2.2638 2.2694 2.2768 2.2832 2.2886 2.2951 2.3043 2.3063 2.3252 2.3535 2.3636 2.4082 2.4225 2.4289 2.4323 2.4400 2.4621 2.4650 2.4742 2.4800 2.4896 2.4948 2.5084 2.5186 2.5218 2.5275 2.5562 2.5622 2.5903 2.5973 2.6278 2.6372 2.6489 2.6531 2.6603 2.6672 2.6728 2.6799 2.7067 2.7200 2.7288 2.7412 2.7495 2.7578 2.7592 2.8060 2.8651 2.8681 2.8890 2.9460 2.9934 3.0024 3.0067 3.0136 3.0295 3.0854 3.1361 3.1428 3.1735 3.2363 3.3381 3.5316 3.8718 3.9125 4.0571 4.1116 4.1373 4.2195 4.3563 4.6346 4.9298 5.0548 5.1014 5.2812 5.4168 5.5121 5.5566 5.5651 5.6669 5.8599 6.0343 6.2163 6.3056 6.4901 6.6174 6.8338 6.8859 6.9695 7.1683 7.2771 7.3029 7.3688 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.4223 -13.7441 -8.2202 -7.7402 -6.1030 -5.6573 -4.8312 -4.6855 -4.6690 -3.9685 -3.9048 -3.7790 -3.6476 -3.3438 -3.1364 -2.7526 -2.6588 -2.2908 -2.1148 -1.9128 -1.9059 -1.6001 -1.5791 -1.5343 -1.4871 -1.4839 -1.4652 -1.4588 -1.4541 -1.4452 -1.4128 -1.3849 -1.3586 -1.3471 -1.1548 -1.0621 -1.0585 -1.0322 -1.0069 -1.0030 -0.9942 -0.9437 -0.9192 -0.8873 -0.8864 -0.8829 -0.8682 -0.8150 -0.7929 -0.7845 -0.7805 -0.7714 -0.7479 -0.7194 -0.7058 -0.6650 -0.6541 -0.6043 -0.5658 -0.5559 -0.5337 -0.4719 -0.4646 -0.4621 -0.4612 -0.4333 -0.4072 -0.3966 -0.3373 -0.3061 -0.2096 -0.1924 -0.1511 -0.1422 -0.1396 -0.1173 -0.1052 -0.0536 -0.0511 -0.0350 0.0430 0.0482 0.0617 0.0890 0.1071 0.1508 0.1788 0.2094 0.2757 0.2916 0.2994 0.3099 0.3285 0.3307 0.4601 0.4651 0.4841 0.5026 0.5081 0.5462 0.5495 0.5533 0.5590 0.5847 0.6017 0.6050 0.6140 0.6203 0.6287 0.6431 0.6562 0.6621 0.6857 0.6963 0.7350 0.7444 0.7473 0.7998 0.8647 0.8817 0.8958 0.9009 0.9051 0.9259 0.9312 0.9529 0.9753 0.9806 1.0079 1.0097 1.0132 1.0238 1.0360 1.0459 1.0690 1.0731 1.0818 1.0878 1.0977 1.1055 1.1546 1.1651 1.1860 1.1959 1.2228 1.2344 1.2499 1.2542 1.2639 1.2872 1.2928 1.3060 1.3214 1.3328 1.3507 1.3531 1.3934 1.4183 1.4659 1.4810 1.4919 1.4994 1.5122 1.5372 1.5435 1.5603 1.5750 1.5903 1.5942 1.5996 1.6049 1.6337 1.6772 1.6856 1.6934 1.7110 1.7294 1.7513 1.7699 1.7737 1.7863 1.8170 1.8233 1.8247 1.8366 1.8447 1.8919 1.9069 1.9167 1.9327 1.9691 1.9720 1.9916 2.0026 2.0090 2.0156 2.0298 2.0383 2.0528 2.0652 2.0783 2.1035 2.1200 2.1271 2.1437 2.1611 2.1871 2.2070 2.2251 2.2399 2.2427 2.2501 2.2555 2.2658 2.2742 2.2892 2.2935 2.3055 2.3119 2.3462 2.3609 2.3869 2.4036 2.4174 2.4640 2.4744 2.4894 2.5242 2.5431 2.5573 2.5747 2.5841 2.5923 2.6002 2.6074 2.6156 2.6194 2.6220 2.6257 2.6313 2.6531 2.7075 2.7191 2.7264 2.7290 2.7342 2.7403 2.7429 2.7522 2.7549 2.7585 2.7606 2.7756 2.7811 2.7931 2.8018 2.8169 2.8613 2.8653 2.8833 3.0939 3.1153 3.2201 3.2484 3.2711 3.4129 3.7764 3.8320 4.2324 4.2805 4.2857 4.3711 4.4690 4.5223 4.5697 4.6600 4.7066 4.7498 4.7660 4.9049 4.9930 5.0372 5.3629 5.5731 5.6843 5.9101 5.9559 5.9713 6.0067 6.1429 6.2449 6.3584 6.4647 6.4800 6.5650 6.6550 6.8465 6.8785 7.1144 7.2088 the Fermi energy is 2.5488 ev ! total energy = -4875.84966754 Ry Harris-Foulkes estimate = -4875.84966755 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69845.18635419 Ry hartree contribution = 35463.57273530 Ry xc contribution = -2021.74068892 Ry ewald contribution = 31529.78462229 Ry Dispersion Correction = -2.21732688 Ry smearing contrib. (-TS) = -0.06265513 Ry total magnetization = 30.48 Bohr mag/cell absolute magnetization = 35.29 Bohr mag/cell convergence has been achieved in 126 iterations negative rho (up, down): 6.668E-04 5.164E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00014346 0.00027542 0.00752821 atom 2 type 1 force = -0.00017339 -0.00011590 0.00746803 atom 3 type 1 force = -0.00031775 -0.00000255 0.00725999 atom 4 type 1 force = 0.00006485 -0.00025738 0.00773462 atom 5 type 1 force = 0.00037671 -0.00039750 -0.00170711 atom 6 type 1 force = -0.00035693 -0.00038328 -0.00061683 atom 7 type 1 force = -0.00030976 -0.00021485 -0.00290607 atom 8 type 1 force = -0.00022862 -0.00026317 -0.00223971 atom 9 type 1 force = 0.00063335 0.00132954 -0.00540015 atom 10 type 1 force = 0.00286258 -0.00037571 -0.00560256 atom 11 type 1 force = 0.00624680 -0.00643219 -0.01188170 atom 12 type 1 force = 0.00728520 0.00068488 -0.01318623 atom 13 type 1 force = -0.00002380 -0.00006330 0.00753430 atom 14 type 1 force = 0.00018253 -0.00002995 0.00740571 atom 15 type 1 force = 0.00000181 0.00003207 0.00736993 atom 16 type 1 force = 0.00028885 0.00020645 0.00685255 atom 17 type 1 force = -0.00018844 -0.00047979 -0.00039591 atom 18 type 1 force = 0.00052757 -0.00016738 -0.00048400 atom 19 type 1 force = -0.00026575 0.00063893 -0.00177459 atom 20 type 1 force = -0.00000046 -0.00013192 -0.00261889 atom 21 type 1 force = 0.00090442 -0.00239448 -0.00749157 atom 22 type 1 force = -0.00066756 0.00235790 -0.00499800 atom 23 type 1 force = 0.00128668 0.00069036 -0.00385435 atom 24 type 1 force = -0.00129804 0.00273253 -0.00778347 atom 25 type 1 force = -0.00002611 -0.00009313 0.00755586 atom 26 type 1 force = 0.00028007 -0.00013626 0.00751353 atom 27 type 1 force = 0.00029728 0.00024052 0.00720699 atom 28 type 1 force = -0.00010664 -0.00003824 0.00686169 atom 29 type 1 force = -0.00015481 -0.00032789 -0.00034066 atom 30 type 1 force = -0.00028047 0.00065811 -0.00062661 atom 31 type 1 force = 0.00049390 -0.00012069 -0.00196848 atom 32 type 1 force = 0.00141100 0.00011545 -0.00204116 atom 33 type 1 force = 0.00364690 -0.00013683 -0.00540247 atom 34 type 1 force = 0.00540287 -0.00161811 -0.00588516 atom 35 type 1 force = 0.00220383 -0.00287196 -0.00187999 atom 36 type 1 force = 0.00414992 0.00093608 -0.00172325 atom 37 type 1 force = -0.00009497 0.00022773 0.00740825 atom 38 type 1 force = -0.00001874 -0.00002614 0.00752545 atom 39 type 1 force = 0.00003903 -0.00018388 0.00690061 atom 40 type 1 force = -0.00021733 -0.00002307 0.00713966 atom 41 type 1 force = 0.00027747 0.00027673 -0.00020966 atom 42 type 1 force = -0.00036578 -0.00046821 0.00008366 atom 43 type 1 force = -0.00000251 -0.00091791 -0.00329198 atom 44 type 1 force = -0.00000971 -0.00019754 -0.00248275 atom 45 type 1 force = 0.00089825 -0.00013488 -0.00426466 atom 46 type 1 force = -0.00000877 0.00028466 -0.00749996 atom 47 type 1 force = 0.00250749 0.00016462 -0.00721983 atom 48 type 1 force = 0.00410725 -0.00004572 -0.00447571 atom 49 type 2 force = 0.09410799 -0.02220356 0.00213533 atom 50 type 2 force = -0.03759217 0.00978181 0.02260414 atom 51 type 3 force = -0.05950749 -0.02272401 -0.00639119 atom 52 type 3 force = -0.02310592 0.02940036 -0.03186906 atom 53 type 3 force = 0.00314125 0.00414455 0.01309117 atom 54 type 3 force = -0.01816048 0.00879869 0.00533403 Total force = 0.139965 Total SCF correction = 0.000183 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.668E-04 5.164E-04 total stress (Ry/bohr**3) (kbar) P= -36.01 -0.00029272 -0.00001070 -0.00002537 -43.06 -1.57 -3.73 -0.00001070 -0.00029351 0.00001068 -1.57 -43.18 1.57 -0.00002537 0.00001068 -0.00014806 -3.73 1.57 -21.78 number of scf cycles = 3 number of bfgs steps = 2 energy old = -4875.8334660962 Ry energy new = -4875.8496675421 Ry CASE: energy _new < energy _old new trust radius = 0.0736607005 bohr new conv_thr = 0.0000000094 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767331039 3.515503969 5.264143350 Ni 3.513679550 1.762051954 5.268755387 Ni 3.498388445 3.506231230 7.049160334 Ni 1.787531457 1.775776241 7.061717421 Ni 1.718763198 3.566494686 8.824371045 Ni 3.586057567 1.673912768 8.802078767 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.765213416 7.036068154 5.268909945 Ni 3.515069006 5.274051497 5.267426183 Ni 3.512853736 7.046435679 7.027597964 Ni 1.768108364 5.263230512 7.026457248 Ni 1.744433740 7.022707634 8.727966631 Ni 3.535691514 5.298963722 8.720760014 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.275381552 3.517492856 5.268879781 Ni 7.039835623 1.761287856 5.266345670 Ni 7.063752918 3.516146750 7.013703967 Ni 5.265343527 1.755008324 7.000714802 Ni 5.333819452 3.546498073 8.658041642 Ni 7.033424512 1.735244746 8.689615535 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.273525301 7.034662467 5.261961153 Ni 7.040024838 5.275259023 5.262357816 Ni 7.041257146 7.032067723 6.995538149 Ni 5.269787153 5.269079676 6.996497214 Ni 5.305077861 7.001693659 8.707949245 Ni 7.018218352 5.296300784 8.719130909 N 4.569113359 2.582822304 10.588943285 N 3.288956891 3.185033065 10.956111247 H 5.383047036 3.280358839 10.569838165 H 4.877958458 1.842274160 11.235496341 H 3.356768860 3.811899554 11.755235455 H 2.700983600 2.377352376 11.157260196 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001177 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001176 negative rho (up, down): 6.663E-04 5.531E-04 total cpu time spent up to now is 3331.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 negative rho (up, down): 1.141E-03 1.005E-03 total cpu time spent up to now is 3364.5 secs total energy = -4875.85766115 Ry Harris-Foulkes estimate = -4875.85818882 Ry estimated scf accuracy < 0.00216155 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 6.6 negative rho (up, down): 1.023E-03 8.882E-04 total cpu time spent up to now is 3377.1 secs total energy = -4875.85562780 Ry Harris-Foulkes estimate = -4875.85985221 Ry estimated scf accuracy < 0.28781894 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 2.7 negative rho (up, down): 9.470E-04 8.092E-04 total cpu time spent up to now is 3386.9 secs total energy = -4875.85690315 Ry Harris-Foulkes estimate = -4875.85865836 Ry estimated scf accuracy < 0.16150466 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 1.1 negative rho (up, down): 8.925E-04 7.515E-04 total cpu time spent up to now is 3394.4 secs total energy = -4875.85761198 Ry Harris-Foulkes estimate = -4875.85802482 Ry estimated scf accuracy < 0.01397157 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 1.0 negative rho (up, down): 8.181E-04 6.732E-04 total cpu time spent up to now is 3401.5 secs total energy = -4875.85764815 Ry Harris-Foulkes estimate = -4875.85797506 Ry estimated scf accuracy < 0.00493654 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 2.0 negative rho (up, down): 7.753E-04 6.287E-04 total cpu time spent up to now is 3409.3 secs total energy = -4875.85762106 Ry Harris-Foulkes estimate = -4875.85797067 Ry estimated scf accuracy < 0.00575076 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 1.0 negative rho (up, down): 7.501E-04 6.022E-04 total cpu time spent up to now is 3416.5 secs total energy = -4875.85777387 Ry Harris-Foulkes estimate = -4875.85780857 Ry estimated scf accuracy < 0.00040097 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.12E-08, avg # of iterations = 1.0 negative rho (up, down): 7.197E-04 5.712E-04 total cpu time spent up to now is 3423.6 secs total energy = -4875.85778483 Ry Harris-Foulkes estimate = -4875.85781086 Ry estimated scf accuracy < 0.00040728 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.12E-08, avg # of iterations = 2.0 negative rho (up, down): 7.036E-04 5.550E-04 total cpu time spent up to now is 3431.4 secs total energy = -4875.85778088 Ry Harris-Foulkes estimate = -4875.85783098 Ry estimated scf accuracy < 0.00095760 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.12E-08, avg # of iterations = 1.0 negative rho (up, down): 6.965E-04 5.467E-04 total cpu time spent up to now is 3438.6 secs total energy = -4875.85779890 Ry Harris-Foulkes estimate = -4875.85781174 Ry estimated scf accuracy < 0.00009990 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.860E-04 5.364E-04 total cpu time spent up to now is 3445.9 secs total energy = -4875.85780419 Ry Harris-Foulkes estimate = -4875.85781402 Ry estimated scf accuracy < 0.00021128 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.806E-04 5.307E-04 total cpu time spent up to now is 3453.0 secs total energy = -4875.85780884 Ry Harris-Foulkes estimate = -4875.85781294 Ry estimated scf accuracy < 0.00008080 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 6.772E-04 5.270E-04 total cpu time spent up to now is 3460.3 secs total energy = -4875.85780993 Ry Harris-Foulkes estimate = -4875.85781282 Ry estimated scf accuracy < 0.00019564 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 6.748E-04 5.243E-04 total cpu time spent up to now is 3467.4 secs total energy = -4875.85781018 Ry Harris-Foulkes estimate = -4875.85781300 Ry estimated scf accuracy < 0.00009901 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 6.724E-04 5.219E-04 total cpu time spent up to now is 3474.5 secs total energy = -4875.85780588 Ry Harris-Foulkes estimate = -4875.85781834 Ry estimated scf accuracy < 0.00105138 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 6.705E-04 5.201E-04 total cpu time spent up to now is 3481.6 secs total energy = -4875.85781166 Ry Harris-Foulkes estimate = -4875.85781327 Ry estimated scf accuracy < 0.00003590 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.27E-09, avg # of iterations = 1.0 negative rho (up, down): 6.690E-04 5.187E-04 total cpu time spent up to now is 3488.8 secs total energy = -4875.85781223 Ry Harris-Foulkes estimate = -4875.85781330 Ry estimated scf accuracy < 0.00003551 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.19E-09, avg # of iterations = 1.0 negative rho (up, down): 6.682E-04 5.179E-04 total cpu time spent up to now is 3495.9 secs total energy = -4875.85781274 Ry Harris-Foulkes estimate = -4875.85781317 Ry estimated scf accuracy < 0.00000745 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 1.0 negative rho (up, down): 6.677E-04 5.173E-04 total cpu time spent up to now is 3503.0 secs total energy = -4875.85781253 Ry Harris-Foulkes estimate = -4875.85781329 Ry estimated scf accuracy < 0.00000953 Ry total magnetization = 30.47 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 1.0 negative rho (up, down): 6.674E-04 5.171E-04 total cpu time spent up to now is 3510.1 secs total energy = -4875.85781237 Ry Harris-Foulkes estimate = -4875.85781372 Ry estimated scf accuracy < 0.00002816 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 1.0 negative rho (up, down): 6.670E-04 5.167E-04 total cpu time spent up to now is 3517.3 secs total energy = -4875.85781305 Ry Harris-Foulkes estimate = -4875.85781312 Ry estimated scf accuracy < 0.00000065 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.0 negative rho (up, down): 6.668E-04 5.165E-04 total cpu time spent up to now is 3525.2 secs total energy = -4875.85781304 Ry Harris-Foulkes estimate = -4875.85781316 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.0 negative rho (up, down): 6.667E-04 5.163E-04 total cpu time spent up to now is 3533.3 secs total energy = -4875.85781297 Ry Harris-Foulkes estimate = -4875.85781322 Ry estimated scf accuracy < 0.00000880 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.0 negative rho (up, down): 6.666E-04 5.163E-04 total cpu time spent up to now is 3540.4 secs total energy = -4875.85781295 Ry Harris-Foulkes estimate = -4875.85781328 Ry estimated scf accuracy < 0.00002386 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.0 negative rho (up, down): 6.665E-04 5.161E-04 total cpu time spent up to now is 3547.6 secs total energy = -4875.85781310 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000117 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.0 negative rho (up, down): 6.664E-04 5.160E-04 total cpu time spent up to now is 3554.7 secs total energy = -4875.85781309 Ry Harris-Foulkes estimate = -4875.85781316 Ry estimated scf accuracy < 0.00000397 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.0 negative rho (up, down): 6.663E-04 5.159E-04 total cpu time spent up to now is 3561.9 secs total energy = -4875.85781311 Ry Harris-Foulkes estimate = -4875.85781314 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 1.0 negative rho (up, down): 6.663E-04 5.159E-04 total cpu time spent up to now is 3569.1 secs total energy = -4875.85781311 Ry Harris-Foulkes estimate = -4875.85781314 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 1.0 negative rho (up, down): 6.663E-04 5.159E-04 total cpu time spent up to now is 3576.2 secs total energy = -4875.85781312 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 1.0 negative rho (up, down): 6.663E-04 5.159E-04 total cpu time spent up to now is 3583.3 secs total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.158E-04 total cpu time spent up to now is 3590.5 secs total energy = -4875.85781312 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 2.0 negative rho (up, down): 6.662E-04 5.158E-04 total cpu time spent up to now is 3598.3 secs total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.158E-04 total cpu time spent up to now is 3605.5 secs total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.158E-04 total cpu time spent up to now is 3612.7 secs total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.158E-04 total cpu time spent up to now is 3619.8 secs total energy = -4875.85781312 Ry Harris-Foulkes estimate = -4875.85781314 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.158E-04 total cpu time spent up to now is 3627.0 secs total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.158E-04 total cpu time spent up to now is 3634.2 secs total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.158E-04 total cpu time spent up to now is 3641.2 secs total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.158E-04 total cpu time spent up to now is 3648.4 secs total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.157E-04 total cpu time spent up to now is 3655.5 secs total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.662E-04 5.157E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7186 constr: 0.0000 atom: 2 charge: 7.3478 magn: 0.7236 constr: 0.0000 atom: 3 charge: 7.3367 magn: 0.6603 constr: 0.0000 atom: 4 charge: 7.3367 magn: 0.6605 constr: 0.0000 atom: 5 charge: 7.3379 magn: 0.6208 constr: 0.0000 atom: 6 charge: 7.3376 magn: 0.6288 constr: 0.0000 atom: 7 charge: 7.3383 magn: 0.6301 constr: 0.0000 atom: 8 charge: 7.3375 magn: 0.6229 constr: 0.0000 atom: 9 charge: 7.3354 magn: 0.6670 constr: 0.0000 atom: 10 charge: 7.3338 magn: 0.6612 constr: 0.0000 atom: 11 charge: 7.3377 magn: 0.6984 constr: 0.0000 atom: 12 charge: 7.3337 magn: 0.6457 constr: 0.0000 atom: 13 charge: 7.3478 magn: 0.7247 constr: 0.0000 atom: 14 charge: 7.3481 magn: 0.7220 constr: 0.0000 atom: 15 charge: 7.3368 magn: 0.6587 constr: 0.0000 atom: 16 charge: 7.3368 magn: 0.6572 constr: 0.0000 atom: 17 charge: 7.3375 magn: 0.6322 constr: 0.0000 atom: 18 charge: 7.3375 magn: 0.6286 constr: 0.0000 atom: 19 charge: 7.3375 magn: 0.6389 constr: 0.0000 atom: 20 charge: 7.3377 magn: 0.6280 constr: 0.0000 atom: 21 charge: 7.3364 magn: 0.6574 constr: 0.0000 atom: 22 charge: 7.3372 magn: 0.6503 constr: 0.0000 atom: 23 charge: 7.3454 magn: 0.7082 constr: 0.0000 atom: 24 charge: 7.3504 magn: 0.6999 constr: 0.0000 atom: 25 charge: 7.3477 magn: 0.7262 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7216 constr: 0.0000 atom: 27 charge: 7.3368 magn: 0.6617 constr: 0.0000 atom: 28 charge: 7.3369 magn: 0.6560 constr: 0.0000 atom: 29 charge: 7.3375 magn: 0.6326 constr: 0.0000 atom: 30 charge: 7.3375 magn: 0.6248 constr: 0.0000 atom: 31 charge: 7.3371 magn: 0.6210 constr: 0.0000 atom: 32 charge: 7.3374 magn: 0.6300 constr: 0.0000 atom: 33 charge: 7.3366 magn: 0.6569 constr: 0.0000 atom: 34 charge: 7.3383 magn: 0.6582 constr: 0.0000 atom: 35 charge: 7.3558 magn: 0.6045 constr: 0.0000 atom: 36 charge: 7.3482 magn: 0.7000 constr: 0.0000 atom: 37 charge: 7.3480 magn: 0.7232 constr: 0.0000 atom: 38 charge: 7.3477 magn: 0.7268 constr: 0.0000 atom: 39 charge: 7.3369 magn: 0.6577 constr: 0.0000 atom: 40 charge: 7.3368 magn: 0.6599 constr: 0.0000 atom: 41 charge: 7.3371 magn: 0.6365 constr: 0.0000 atom: 42 charge: 7.3375 magn: 0.6291 constr: 0.0000 atom: 43 charge: 7.3383 magn: 0.6251 constr: 0.0000 atom: 44 charge: 7.3381 magn: 0.6357 constr: 0.0000 atom: 45 charge: 7.3400 magn: 0.6464 constr: 0.0000 atom: 46 charge: 7.3385 magn: 0.6500 constr: 0.0000 atom: 47 charge: 7.3479 magn: 0.7108 constr: 0.0000 atom: 48 charge: 7.3464 magn: 0.7145 constr: 0.0000 atom: 49 charge: 1.2375 magn: 0.0099 constr: 0.0000 atom: 50 charge: 1.2963 magn: 0.0007 constr: 0.0000 atom: 51 charge: 0.4025 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4570 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.4517 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.4622 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 3662.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0789 -14.0879 -8.2082 -7.5938 -6.3863 -6.1979 -5.4389 -4.1763 -3.5916 -3.4906 -3.4842 -3.4802 -3.4087 -2.8219 -2.8125 -2.8063 -2.7930 -2.6129 -2.2457 -2.2445 -2.2420 -2.2403 -2.0791 -2.0591 -2.0337 -2.0319 -2.0047 -1.9951 -1.9945 -1.9926 -1.9451 -1.8997 -1.8943 -1.8273 -1.6665 -1.6443 -1.6046 -1.5656 -1.5493 -1.5414 -1.4012 -1.3871 -1.3868 -1.3160 -1.2696 -1.2380 -1.2291 -1.2068 -1.2038 -1.1941 -1.1654 -1.1135 -1.1042 -1.0989 -1.0904 -1.0651 -0.9742 -0.8935 -0.8304 -0.8172 -0.8091 -0.7777 -0.7575 -0.7537 -0.7472 -0.7454 -0.6663 -0.6593 -0.6573 -0.6510 -0.6479 -0.6463 -0.6400 -0.6378 -0.6339 -0.6159 -0.5596 -0.5402 -0.5206 -0.5197 -0.5184 -0.5081 -0.5038 -0.4986 -0.4878 -0.4851 -0.4829 -0.4743 -0.4099 -0.2898 -0.2802 -0.2752 -0.2586 -0.2209 -0.2203 -0.2185 -0.2052 -0.1271 -0.1237 -0.1234 -0.1161 -0.0669 -0.0529 -0.0346 -0.0121 0.0041 0.0345 0.0358 0.0378 0.0394 0.0449 0.0580 0.0706 0.1024 0.1151 0.1880 0.1922 0.2037 0.2104 0.2130 0.2269 0.2328 0.2371 0.2507 0.2602 0.2700 0.2723 0.2976 0.3065 0.3272 0.3426 0.4325 0.4399 0.4462 0.4474 0.4761 0.4846 0.5934 0.6185 0.6317 0.6360 0.6428 0.6951 0.7045 0.7130 0.7136 0.7161 0.7168 0.7411 0.7683 0.7819 0.8035 0.8303 0.8412 0.8422 0.8597 0.8647 0.8812 0.9009 0.9272 0.9322 0.9410 0.9437 0.9539 0.9617 0.9834 0.9873 0.9987 1.0003 1.0121 1.0136 1.0216 1.0224 1.0444 1.0634 1.0863 1.0962 1.1001 1.1171 1.1240 1.1368 1.1396 1.1473 1.1774 1.1844 1.1935 1.2071 1.2167 1.2259 1.2284 1.2415 1.2524 1.2678 1.2757 1.2838 1.2945 1.3075 1.3128 1.3902 1.3934 1.4026 1.4303 1.4504 1.4532 1.4557 1.4618 1.4628 1.4649 1.4687 1.4699 1.4708 1.6051 1.6150 1.6276 1.6351 1.6386 1.6462 1.6492 1.6563 1.6988 1.7199 1.7270 1.7631 1.7740 1.7848 1.7879 1.7956 1.8051 1.8117 1.8221 1.8278 1.8375 1.8600 1.8638 1.8684 1.8885 1.9387 1.9428 1.9477 1.9567 1.9630 1.9645 1.9670 1.9682 1.9776 2.0030 2.0117 2.0566 2.0588 2.0640 2.0679 2.0877 2.0900 2.1144 2.1276 2.1471 2.1551 2.1590 2.3702 2.3706 2.6684 2.6909 2.6963 2.7217 2.7777 2.7792 2.8137 2.8813 3.2177 3.3651 3.3720 3.3769 3.4297 3.5160 3.5303 3.5303 3.5698 3.7703 3.7923 3.8398 4.0415 4.2394 4.9767 5.2949 5.3184 5.3765 5.4882 5.4924 5.6776 5.9509 6.3683 6.4968 6.5716 6.7968 6.9177 6.9418 7.0025 7.0907 7.0925 7.0965 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0789 -14.0880 -8.2102 -7.5935 -6.2721 -5.9489 -5.1135 -4.9495 -4.1735 -3.9057 -3.4617 -3.2335 -3.2214 -2.9085 -2.6714 -2.6562 -2.6023 -2.6004 -2.4078 -2.3929 -2.3789 -2.2844 -2.1238 -2.1123 -2.0171 -2.0004 -1.9736 -1.8929 -1.8568 -1.8459 -1.7927 -1.7743 -1.7627 -1.7102 -1.6010 -1.5474 -1.5124 -1.4582 -1.4453 -1.4349 -1.4261 -1.4195 -1.4058 -1.3791 -1.3282 -1.2696 -1.2234 -1.2126 -1.2037 -1.1799 -1.1618 -1.1591 -1.1449 -1.1158 -1.1029 -1.0709 -1.0481 -1.0418 -1.0221 -1.0039 -0.9990 -0.9964 -0.9723 -0.9380 -0.9204 -0.8886 -0.8219 -0.7278 -0.7191 -0.6670 -0.6490 -0.6400 -0.6384 -0.6105 -0.6079 -0.6001 -0.5873 -0.5763 -0.5658 -0.5195 -0.4363 -0.4226 -0.4117 -0.4089 -0.3920 -0.3400 -0.3332 -0.3312 -0.2828 -0.2800 -0.2440 -0.2384 -0.2258 -0.2203 -0.1871 -0.1848 -0.1630 -0.1599 -0.1164 -0.0807 -0.0758 -0.0272 0.0227 0.0452 0.0522 0.0593 0.0621 0.0669 0.0762 0.0826 0.0872 0.0991 0.1238 0.1714 0.1932 0.1996 0.2089 0.2166 0.2235 0.2468 0.2528 0.2618 0.2710 0.2779 0.2880 0.3041 0.3187 0.3274 0.3704 0.3829 0.3922 0.3974 0.4010 0.4056 0.4131 0.4282 0.4356 0.4439 0.4719 0.5563 0.5678 0.5771 0.5797 0.5963 0.6038 0.6095 0.6244 0.6347 0.6399 0.6545 0.6587 0.6665 0.6885 0.7069 0.7433 0.8263 0.8335 0.8469 0.8608 0.8826 0.8878 0.9008 0.9143 0.9165 0.9206 0.9221 0.9324 0.9540 0.9963 1.0223 1.0450 1.0470 1.0660 1.0770 1.0942 1.1119 1.1449 1.1560 1.1652 1.1770 1.1872 1.2112 1.2230 1.2468 1.2599 1.2663 1.2926 1.3066 1.3166 1.3480 1.3655 1.3724 1.3845 1.3942 1.4068 1.4141 1.4271 1.4341 1.4385 1.4452 1.4665 1.4781 1.4903 1.5048 1.5116 1.5182 1.5271 1.5415 1.5487 1.5894 1.6007 1.6068 1.6223 1.6273 1.6342 1.6378 1.6455 1.6757 1.6890 1.7020 1.7161 1.7213 1.7289 1.7402 1.7556 1.7866 1.7869 1.7926 1.7953 1.7968 1.8081 1.8167 1.8240 1.8348 1.8441 1.8483 1.8699 1.8738 1.8784 1.9011 1.9034 1.9085 1.9109 1.9130 1.9415 1.9534 1.9643 1.9692 1.9714 1.9845 1.9910 2.0055 2.0354 2.0620 2.0752 2.0858 2.1388 2.1517 2.1922 2.3832 2.3893 2.4327 2.4371 2.5619 2.5734 2.6079 2.6294 2.6912 2.8280 3.0656 3.6001 3.6289 3.7797 3.8066 3.8687 3.9335 4.0677 4.2859 4.8010 4.8650 4.9048 5.1773 5.2085 5.2251 5.2482 5.3509 5.4130 5.6298 5.8389 6.0565 6.2657 6.3713 6.6122 6.7157 6.8278 6.8972 7.0131 7.1217 7.2133 7.2693 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0787 -14.0889 -8.2116 -7.5921 -6.2375 -5.6185 -4.8021 -4.6440 -4.6340 -3.9487 -3.8934 -3.7782 -3.6957 -3.3436 -3.1695 -2.8233 -2.7386 -2.4490 -2.2047 -2.0863 -2.0843 -1.8777 -1.8405 -1.8342 -1.8279 -1.8267 -1.8242 -1.7778 -1.7168 -1.7128 -1.6975 -1.6892 -1.6804 -1.6440 -1.5219 -1.4770 -1.4672 -1.4337 -1.4145 -1.4013 -1.3948 -1.3583 -1.3389 -1.3252 -1.3114 -1.2998 -1.2868 -1.2846 -1.2714 -1.2608 -1.2407 -1.2334 -1.2140 -1.2105 -1.1967 -1.1941 -1.1335 -1.1077 -1.0957 -1.0497 -1.0294 -1.0102 -0.9987 -0.9118 -0.9109 -0.8684 -0.8623 -0.8195 -0.7934 -0.7754 -0.7316 -0.7254 -0.7143 -0.6606 -0.6506 -0.6314 -0.6247 -0.5902 -0.5703 -0.4537 -0.4350 -0.4273 -0.4195 -0.4079 -0.4020 -0.3900 -0.3536 -0.3367 -0.3273 -0.2970 -0.2874 -0.2652 -0.2597 -0.2557 -0.1100 -0.1003 -0.0981 -0.0394 -0.0244 0.0032 0.0069 0.0167 0.0287 0.0367 0.0460 0.0482 0.0625 0.0772 0.0865 0.0958 0.1028 0.1117 0.1344 0.1480 0.1923 0.2112 0.2164 0.2257 0.2377 0.2779 0.2809 0.2856 0.2995 0.3077 0.3208 0.3358 0.3392 0.3429 0.3532 0.3580 0.3616 0.3658 0.3989 0.4156 0.4273 0.4332 0.4358 0.4415 0.4458 0.4614 0.5188 0.5316 0.5473 0.5564 0.5908 0.6092 0.6209 0.6345 0.6554 0.6700 0.6745 0.6800 0.6978 0.7166 0.7309 0.7411 0.7532 0.7964 0.8103 0.8354 0.8444 0.8719 0.8770 0.9051 0.9083 0.9159 0.9181 0.9245 0.9409 0.9482 0.9757 1.0039 1.0119 1.0316 1.0423 1.0530 1.0765 1.1078 1.1183 1.1302 1.1358 1.1822 1.1895 1.2037 1.2057 1.2341 1.2600 1.2651 1.2688 1.2867 1.2893 1.3074 1.3152 1.3316 1.3386 1.3461 1.3499 1.3557 1.3921 1.4112 1.4265 1.4356 1.4477 1.4787 1.4883 1.5022 1.5091 1.5159 1.5243 1.5544 1.5643 1.5704 1.5811 1.5873 1.5917 1.6044 1.6101 1.6184 1.6500 1.6773 1.6797 1.7138 1.7267 1.7342 1.7556 1.7769 1.8086 1.8231 1.8291 1.8470 1.8503 1.8693 1.8741 1.8765 1.8789 1.8916 1.8950 1.9010 1.9029 1.9074 1.9400 1.9519 1.9569 1.9727 1.9796 1.9816 1.9838 1.9860 1.9889 1.9928 1.9950 1.9982 2.0018 2.0036 2.0101 2.0431 2.0698 2.0906 2.0972 2.1186 2.5691 2.5984 2.7176 2.7265 2.8014 3.0762 3.3469 3.4029 3.8275 3.8303 3.9322 4.0167 4.1198 4.1346 4.3499 4.3741 4.4341 4.4994 4.5240 4.6542 4.7326 4.7562 5.2313 5.3546 5.5363 5.6843 5.7293 5.7530 5.7679 6.0481 6.1833 6.2068 6.2522 6.3444 6.5369 6.6001 6.6491 6.7867 6.9654 7.0126 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0788 -14.0890 -8.2097 -7.5925 -6.2543 -5.9507 -5.1162 -4.9530 -4.1832 -3.9093 -3.4604 -3.2334 -3.2223 -2.9102 -2.6721 -2.6556 -2.6016 -2.5999 -2.4086 -2.3930 -2.3806 -2.2850 -2.1250 -2.1101 -2.0143 -1.9996 -1.9714 -1.8920 -1.8591 -1.8453 -1.7966 -1.7727 -1.7632 -1.7169 -1.5911 -1.5432 -1.5084 -1.4554 -1.4468 -1.4388 -1.4235 -1.4217 -1.4050 -1.3767 -1.3274 -1.2714 -1.2318 -1.2160 -1.1926 -1.1762 -1.1626 -1.1551 -1.1456 -1.1135 -1.1015 -1.0792 -1.0543 -1.0419 -1.0159 -1.0022 -0.9958 -0.9943 -0.9725 -0.9323 -0.9284 -0.8978 -0.8228 -0.7297 -0.7187 -0.6651 -0.6510 -0.6399 -0.6359 -0.6100 -0.6059 -0.5991 -0.5881 -0.5737 -0.5678 -0.5223 -0.4357 -0.4217 -0.4137 -0.4077 -0.3942 -0.3402 -0.3344 -0.3300 -0.2840 -0.2787 -0.2443 -0.2390 -0.2251 -0.2212 -0.1869 -0.1832 -0.1650 -0.1583 -0.1173 -0.0819 -0.0703 -0.0268 0.0213 0.0381 0.0463 0.0607 0.0623 0.0702 0.0755 0.0838 0.0922 0.1010 0.1391 0.1721 0.1769 0.1992 0.2107 0.2234 0.2258 0.2489 0.2539 0.2611 0.2682 0.2727 0.2791 0.3017 0.3171 0.3299 0.3659 0.3814 0.3884 0.3969 0.4018 0.4079 0.4165 0.4332 0.4421 0.4465 0.4713 0.5518 0.5675 0.5798 0.5832 0.6006 0.6081 0.6102 0.6209 0.6266 0.6406 0.6551 0.6587 0.6755 0.6893 0.7021 0.7430 0.8271 0.8350 0.8508 0.8537 0.8748 0.8933 0.9017 0.9086 0.9111 0.9204 0.9249 0.9319 0.9573 0.9975 1.0174 1.0421 1.0489 1.0629 1.0763 1.0978 1.1128 1.1386 1.1511 1.1652 1.1717 1.1854 1.2115 1.2251 1.2369 1.2527 1.2775 1.2857 1.3092 1.3193 1.3481 1.3647 1.3805 1.3871 1.3959 1.4051 1.4134 1.4251 1.4279 1.4416 1.4450 1.4643 1.4726 1.4956 1.5029 1.5115 1.5234 1.5269 1.5426 1.5486 1.5902 1.6022 1.6034 1.6209 1.6298 1.6332 1.6397 1.6500 1.6666 1.6812 1.6986 1.7158 1.7185 1.7281 1.7474 1.7553 1.7837 1.7876 1.7911 1.7980 1.8000 1.8090 1.8160 1.8276 1.8364 1.8406 1.8466 1.8612 1.8746 1.8783 1.9001 1.9033 1.9069 1.9105 1.9146 1.9398 1.9540 1.9641 1.9649 1.9731 1.9766 1.9889 2.0127 2.0364 2.0643 2.0724 2.0879 2.1403 2.1483 2.1920 2.3840 2.3921 2.4320 2.4379 2.5562 2.5752 2.5986 2.6227 2.6718 2.8412 3.0655 3.5938 3.6293 3.7431 3.8032 3.8340 3.9545 4.0796 4.2635 4.8198 4.8681 4.8913 5.1082 5.1978 5.2231 5.2390 5.3943 5.4545 5.6752 5.8595 6.1206 6.2900 6.3798 6.6275 6.7233 6.8430 6.8682 7.0958 7.1682 7.2788 7.3291 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0788 -14.0889 -8.2114 -7.5920 -6.2384 -5.6174 -4.7988 -4.6479 -4.6321 -3.9684 -3.8886 -3.7717 -3.6737 -3.3648 -3.1817 -2.8024 -2.7221 -2.4664 -2.2204 -2.0909 -2.0829 -1.8724 -1.8381 -1.8338 -1.8288 -1.8268 -1.8030 -1.7894 -1.7246 -1.7153 -1.6935 -1.6891 -1.6786 -1.6455 -1.4956 -1.4761 -1.4627 -1.4357 -1.4071 -1.4026 -1.3938 -1.3526 -1.3363 -1.3208 -1.3117 -1.2987 -1.2889 -1.2846 -1.2786 -1.2711 -1.2567 -1.2282 -1.2143 -1.2096 -1.1972 -1.1927 -1.1696 -1.1130 -1.0614 -1.0565 -1.0349 -1.0076 -1.0018 -0.9117 -0.9081 -0.8648 -0.8606 -0.8156 -0.8008 -0.7771 -0.7396 -0.7245 -0.7189 -0.6523 -0.6479 -0.6306 -0.6108 -0.5961 -0.5742 -0.4523 -0.4382 -0.4274 -0.4185 -0.4145 -0.3987 -0.3926 -0.3582 -0.3444 -0.3060 -0.2956 -0.2928 -0.2645 -0.2627 -0.2543 -0.1104 -0.1065 -0.0953 -0.0436 -0.0250 0.0028 0.0086 0.0162 0.0202 0.0393 0.0455 0.0482 0.0665 0.0775 0.0906 0.0970 0.1071 0.1113 0.1322 0.1446 0.1923 0.2067 0.2112 0.2204 0.2348 0.2709 0.2803 0.2826 0.2938 0.3048 0.3266 0.3339 0.3419 0.3453 0.3494 0.3545 0.3640 0.3654 0.4124 0.4227 0.4292 0.4364 0.4417 0.4423 0.4466 0.4616 0.5295 0.5327 0.5468 0.5553 0.5751 0.6021 0.6153 0.6379 0.6654 0.6720 0.6749 0.6842 0.6975 0.7114 0.7254 0.7306 0.7475 0.7994 0.8233 0.8375 0.8610 0.8738 0.8765 0.9045 0.9098 0.9160 0.9185 0.9342 0.9439 0.9472 0.9706 1.0055 1.0223 1.0337 1.0383 1.0524 1.0915 1.1022 1.1186 1.1276 1.1528 1.1828 1.1967 1.2027 1.2068 1.2222 1.2549 1.2631 1.2782 1.2874 1.2907 1.3054 1.3172 1.3253 1.3393 1.3447 1.3522 1.3581 1.3852 1.4040 1.4229 1.4334 1.4432 1.4781 1.4944 1.4983 1.5127 1.5209 1.5354 1.5490 1.5670 1.5728 1.5834 1.5895 1.5921 1.6054 1.6124 1.6227 1.6277 1.6505 1.6794 1.7194 1.7327 1.7417 1.7547 1.7895 1.8048 1.8220 1.8248 1.8449 1.8523 1.8689 1.8729 1.8768 1.8872 1.8922 1.8964 1.8982 1.9055 1.9159 1.9268 1.9509 1.9613 1.9698 1.9791 1.9814 1.9839 1.9863 1.9896 1.9935 1.9959 1.9989 2.0024 2.0066 2.0101 2.0410 2.0693 2.0762 2.0969 2.1003 2.5568 2.6255 2.7071 2.7241 2.8171 3.0350 3.3314 3.3894 3.8299 3.8314 3.9404 4.0606 4.1260 4.1516 4.3098 4.3557 4.3854 4.4793 4.5226 4.6843 4.7321 4.7980 5.2635 5.4525 5.5900 5.6799 5.7283 5.7458 5.7841 6.0413 6.1514 6.2061 6.2136 6.2970 6.4674 6.6177 6.6431 6.6988 7.0147 7.0339 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0688 -14.0756 -8.2066 -7.5816 -6.4229 -6.2078 -5.4850 -4.2027 -3.5772 -3.4986 -3.4925 -3.4883 -3.3889 -2.8011 -2.7899 -2.7833 -2.7672 -2.5415 -1.8918 -1.8906 -1.8856 -1.8844 -1.8641 -1.8255 -1.7870 -1.7824 -1.7615 -1.7280 -1.7249 -1.7193 -1.7187 -1.6667 -1.6611 -1.6598 -1.4304 -1.2433 -1.2421 -1.0895 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1.7394 1.7424 1.7456 1.7461 1.7670 1.7892 1.7942 1.8044 1.8167 1.8379 1.8421 1.8469 1.8527 1.8657 1.8725 1.8811 1.8905 1.9073 1.9291 1.9353 1.9390 1.9410 1.9499 1.9601 2.0019 2.0096 2.0820 2.0927 2.1063 2.1293 2.1762 2.1889 2.1994 2.2065 2.2093 2.2118 2.2137 2.2150 2.2177 2.2309 2.2357 2.2754 2.2820 2.2854 2.3110 2.3567 2.3746 2.3993 2.5023 2.5408 2.5497 2.5566 2.5606 2.5814 2.5895 2.5937 2.6018 2.6063 2.6108 2.6151 2.6210 2.6234 2.6249 2.6441 2.6686 2.6724 2.7134 2.7187 2.7207 2.7366 2.7380 2.7493 2.7557 2.8518 2.8577 2.8609 2.8656 2.8822 2.8901 2.8922 2.8960 2.9345 2.9507 3.0487 3.0592 3.0858 3.1215 3.1877 3.2127 3.2376 3.2608 3.2820 3.3264 3.4880 3.7741 3.7824 3.7924 3.8542 4.0147 4.0162 4.0177 4.0298 4.1956 4.2223 4.2363 4.2772 4.4085 5.0267 5.4861 5.5046 5.5458 5.5910 5.6306 5.8198 6.0156 6.4562 6.5134 6.6566 6.8830 6.9887 7.0122 7.0635 7.2260 7.2430 7.3017 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0688 -14.0756 -8.2087 -7.5813 -6.2705 -5.9950 -5.1587 -4.9943 -4.2049 -3.9201 -3.4319 -3.2256 -3.2100 -2.8947 -2.6065 -2.5887 -2.5173 -2.5138 -2.3170 -2.1887 -2.1792 -2.1262 -1.8329 -1.7865 -1.7816 -1.7570 -1.6837 -1.6734 -1.5700 -1.5494 -1.5165 -1.4768 -1.4226 -1.3529 -1.2724 -1.2068 -1.0818 -1.0625 -1.0375 -1.0227 -1.0144 -0.9519 -0.9137 -0.8969 -0.8892 -0.8804 -0.8730 -0.8254 -0.7165 -0.6881 -0.6523 -0.6467 -0.6420 -0.6163 -0.6036 -0.6013 -0.5778 -0.5737 -0.5676 -0.5610 -0.5424 -0.5217 -0.4993 -0.4555 -0.3611 -0.3318 -0.2319 -0.2097 -0.2079 -0.1875 -0.1776 -0.1262 -0.1063 -0.1044 -0.0864 -0.0684 -0.0540 -0.0501 -0.0256 0.0471 0.1282 0.1442 0.1484 0.1776 0.1799 0.1864 0.1939 0.2034 0.2452 0.2650 0.2726 0.2894 0.2914 0.2973 0.3075 0.3112 0.4242 0.4306 0.4438 0.4778 0.5466 0.5551 0.5781 0.6042 0.6131 0.6167 0.6382 0.6404 0.6429 0.6465 0.6511 0.6742 0.7000 0.7650 0.7729 0.7767 0.7852 0.8131 0.8294 0.8382 0.8506 0.8609 0.8678 0.8732 0.8856 0.9093 0.9177 0.9356 0.9640 0.9909 1.0055 1.0078 1.0485 1.0540 1.0672 1.0746 1.0861 1.1052 1.1779 1.1835 1.1977 1.2071 1.2168 1.2256 1.2397 1.2539 1.2561 1.2708 1.2877 1.2954 1.2994 1.3128 1.3243 1.3573 1.3642 1.4370 1.4473 1.4574 1.4698 1.4770 1.5120 1.5185 1.5279 1.5343 1.5361 1.5547 1.5905 1.6216 1.6385 1.6519 1.6657 1.6672 1.6795 1.7026 1.7087 1.7316 1.7545 1.7785 1.8024 1.8090 1.8166 1.8368 1.8599 1.8812 1.8933 1.9029 1.9333 1.9407 1.9544 1.9590 1.9832 1.9947 2.0137 2.0439 2.0531 2.0830 2.0865 2.0914 2.1011 2.1280 2.1416 2.1595 2.1681 2.2005 2.2059 2.2130 2.2190 2.2291 2.2638 2.2717 2.2759 2.2845 2.2912 2.2964 2.3056 2.3101 2.3348 2.3546 2.3766 2.4062 2.4239 2.4307 2.4366 2.4400 2.4613 2.4692 2.4782 2.4853 2.4917 2.4962 2.5010 2.5247 2.5254 2.5330 2.5532 2.5641 2.5903 2.6054 2.6300 2.6410 2.6460 2.6581 2.6640 2.6699 2.6726 2.6860 2.7142 2.7217 2.7304 2.7410 2.7523 2.7591 2.7616 2.8165 2.8588 2.8767 2.8889 2.9505 2.9959 3.0044 3.0064 3.0176 3.0328 3.0972 3.1381 3.1485 3.1929 3.2426 3.3305 3.5345 3.8803 3.9220 4.0886 4.1204 4.1797 4.2049 4.3437 4.6530 4.9261 5.0562 5.1150 5.3503 5.4071 5.5129 5.5576 5.5723 5.6057 5.7820 6.0316 6.1621 6.2920 6.4847 6.7122 6.8271 6.9038 6.9804 7.1126 7.2371 7.2836 7.2992 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0686 -14.0766 -8.2101 -7.5799 -6.2307 -5.6668 -4.8428 -4.6828 -4.6727 -3.9586 -3.9113 -3.7884 -3.6927 -3.3181 -3.1138 -2.7761 -2.6795 -2.2637 -2.0902 -1.9097 -1.9050 -1.6976 -1.5633 -1.4904 -1.4867 -1.4687 -1.4634 -1.4560 -1.4534 -1.4436 -1.4160 -1.3832 -1.3576 -1.3489 -1.2597 -1.0630 -1.0571 -1.0327 -1.0138 -1.0032 -0.9991 -0.9350 -0.9084 -0.8861 -0.8849 -0.8808 -0.8281 -0.8109 -0.7939 -0.7854 -0.7811 -0.7628 -0.7394 -0.7168 -0.7121 -0.6587 -0.6495 -0.6375 -0.5696 -0.5488 -0.5355 -0.4667 -0.4653 -0.4628 -0.4609 -0.4319 -0.4169 -0.3943 -0.3228 -0.3080 -0.1920 -0.1876 -0.1542 -0.1460 -0.1366 -0.1107 -0.1045 -0.0801 -0.0497 -0.0330 0.0427 0.0500 0.0720 0.0823 0.1309 0.1492 0.1844 0.2022 0.2762 0.2945 0.3047 0.3107 0.3306 0.3313 0.4574 0.4724 0.4826 0.5056 0.5104 0.5431 0.5484 0.5583 0.5636 0.5869 0.5968 0.6085 0.6159 0.6247 0.6324 0.6399 0.6573 0.6630 0.6853 0.7027 0.7406 0.7446 0.7492 0.8158 0.8686 0.8809 0.9005 0.9031 0.9202 0.9303 0.9348 0.9529 0.9700 0.9790 0.9993 1.0107 1.0155 1.0210 1.0267 1.0443 1.0528 1.0754 1.0870 1.0942 1.0975 1.1013 1.1629 1.1694 1.1955 1.2115 1.2283 1.2375 1.2531 1.2569 1.2702 1.2882 1.2952 1.3017 1.3235 1.3415 1.3494 1.3572 1.3788 1.4180 1.4608 1.4851 1.4898 1.5012 1.5093 1.5416 1.5477 1.5606 1.5835 1.5957 1.5960 1.5975 1.6164 1.6408 1.6676 1.6889 1.6959 1.7117 1.7181 1.7581 1.7685 1.7763 1.7795 1.8159 1.8211 1.8261 1.8319 1.8581 1.9072 1.9087 1.9185 1.9310 1.9575 1.9747 1.9964 2.0086 2.0135 2.0163 2.0331 2.0423 2.0547 2.0753 2.0866 2.1065 2.1266 2.1292 2.1372 2.1662 2.1778 2.1970 2.2241 2.2375 2.2467 2.2561 2.2583 2.2618 2.2899 2.2944 2.2976 2.3024 2.3146 2.3493 2.3781 2.3868 2.4001 2.4320 2.4619 2.4767 2.4910 2.5129 2.5473 2.5578 2.5677 2.5843 2.5961 2.6046 2.6069 2.6173 2.6201 2.6251 2.6303 2.6319 2.6570 2.7052 2.7200 2.7274 2.7319 2.7354 2.7435 2.7487 2.7542 2.7575 2.7586 2.7648 2.7780 2.7840 2.7982 2.8181 2.8247 2.8647 2.8824 2.8851 3.0898 3.1149 3.2036 3.2575 3.2749 3.4599 3.7937 3.8467 4.2258 4.2857 4.2900 4.3186 4.5161 4.5320 4.5686 4.7038 4.7296 4.7594 4.7704 4.8742 4.9918 5.0181 5.3431 5.5071 5.6700 5.9141 5.9548 5.9737 6.0018 6.1654 6.2889 6.4152 6.4748 6.4906 6.6201 6.6746 6.8519 6.9536 7.0725 7.1589 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0687 -14.0767 -8.2082 -7.5802 -6.2520 -5.9967 -5.1614 -4.9979 -4.2143 -3.9246 -3.4312 -3.2252 -3.2114 -2.8958 -2.6064 -2.5881 -2.5169 -2.5134 -2.3200 -2.1892 -2.1775 -2.1272 -1.8253 -1.7872 -1.7813 -1.7548 -1.6850 -1.6777 -1.5683 -1.5500 -1.5269 -1.4787 -1.4093 -1.3520 -1.2618 -1.2081 -1.0852 -1.0608 -1.0345 -1.0239 -1.0141 -0.9513 -0.9132 -0.8981 -0.8915 -0.8793 -0.8740 -0.8238 -0.7163 -0.6866 -0.6546 -0.6473 -0.6384 -0.6165 -0.6042 -0.6009 -0.5791 -0.5748 -0.5675 -0.5571 -0.5433 -0.5214 -0.5037 -0.4596 -0.3641 -0.3332 -0.2287 -0.2118 -0.2063 -0.1881 -0.1770 -0.1280 -0.1087 -0.1008 -0.0814 -0.0739 -0.0522 -0.0503 -0.0274 0.0493 0.1291 0.1441 0.1496 0.1776 0.1802 0.1901 0.1927 0.2006 0.2463 0.2676 0.2706 0.2881 0.2927 0.2981 0.3059 0.3108 0.4213 0.4304 0.4417 0.4812 0.5438 0.5553 0.5786 0.6020 0.6128 0.6175 0.6338 0.6362 0.6409 0.6528 0.6635 0.6751 0.7114 0.7580 0.7639 0.7780 0.7838 0.8158 0.8285 0.8361 0.8555 0.8576 0.8670 0.8689 0.8817 0.9103 0.9133 0.9319 0.9625 0.9908 1.0077 1.0098 1.0502 1.0596 1.0684 1.0762 1.0905 1.1055 1.1758 1.1837 1.1959 1.2109 1.2208 1.2291 1.2304 1.2500 1.2540 1.2672 1.2814 1.2933 1.3032 1.3171 1.3239 1.3544 1.3679 1.4301 1.4492 1.4542 1.4609 1.4935 1.5027 1.5175 1.5257 1.5279 1.5351 1.5697 1.5898 1.6126 1.6383 1.6520 1.6635 1.6682 1.6794 1.6951 1.7056 1.7292 1.7550 1.7727 1.7977 1.8116 1.8239 1.8294 1.8579 1.8674 1.8933 1.9147 1.9249 1.9468 1.9545 1.9619 1.9850 1.9977 2.0122 2.0415 2.0539 2.0830 2.0883 2.0916 2.1029 2.1257 2.1495 2.1604 2.1677 2.1972 2.2010 2.2103 2.2224 2.2332 2.2657 2.2714 2.2793 2.2852 2.2906 2.2972 2.3063 2.3085 2.3274 2.3554 2.3655 2.4106 2.4246 2.4311 2.4346 2.4421 2.4643 2.4672 2.4760 2.4822 2.4915 2.4969 2.5105 2.5210 2.5240 2.5297 2.5583 2.5642 2.5928 2.6002 2.6296 2.6392 2.6511 2.6550 2.6622 2.6694 2.6746 2.6820 2.7086 2.7216 2.7309 2.7435 2.7516 2.7598 2.7613 2.8070 2.8672 2.8705 2.8912 2.9484 2.9960 3.0047 3.0091 3.0160 3.0311 3.0887 3.1386 3.1450 3.1760 3.2378 3.3422 3.5331 3.8764 3.9147 4.0664 4.1144 4.1385 4.2207 4.3632 4.6381 4.9448 5.0598 5.1037 5.2849 5.4215 5.5167 5.5597 5.5678 5.6726 5.8691 6.0387 6.2187 6.3109 6.4916 6.7107 6.8242 6.8838 6.9687 7.1986 7.2739 7.3177 7.3658 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0687 -14.0766 -8.2099 -7.5798 -6.2316 -5.6656 -4.8394 -4.6865 -4.6712 -3.9804 -3.9062 -3.7812 -3.6682 -3.3396 -3.1326 -2.7525 -2.6546 -2.2915 -2.1117 -1.9133 -1.9060 -1.6145 -1.5844 -1.5356 -1.4868 -1.4838 -1.4655 -1.4576 -1.4532 -1.4445 -1.4126 -1.3831 -1.3571 -1.3482 -1.1897 -1.0611 -1.0578 -1.0317 -1.0071 -1.0032 -0.9954 -0.9428 -0.9177 -0.8860 -0.8849 -0.8808 -0.8713 -0.8140 -0.7914 -0.7836 -0.7802 -0.7709 -0.7512 -0.7181 -0.7073 -0.6638 -0.6531 -0.6084 -0.5660 -0.5562 -0.5348 -0.4709 -0.4633 -0.4610 -0.4604 -0.4324 -0.4079 -0.3947 -0.3352 -0.3050 -0.2071 -0.1908 -0.1502 -0.1410 -0.1381 -0.1153 -0.1036 -0.0530 -0.0497 -0.0335 0.0443 0.0498 0.0637 0.0899 0.1091 0.1522 0.1808 0.2106 0.2771 0.2927 0.3004 0.3110 0.3300 0.3320 0.4623 0.4666 0.4858 0.5044 0.5099 0.5472 0.5508 0.5549 0.5597 0.5859 0.6028 0.6069 0.6163 0.6225 0.6309 0.6450 0.6578 0.6636 0.6871 0.6977 0.7361 0.7457 0.7495 0.8034 0.8679 0.8836 0.8980 0.9041 0.9081 0.9280 0.9329 0.9540 0.9757 0.9811 1.0099 1.0119 1.0153 1.0248 1.0379 1.0480 1.0717 1.0753 1.0835 1.0896 1.0995 1.1064 1.1575 1.1672 1.1896 1.1980 1.2256 1.2365 1.2516 1.2563 1.2659 1.2889 1.2946 1.3076 1.3234 1.3349 1.3527 1.3551 1.3969 1.4201 1.4695 1.4832 1.4940 1.5012 1.5151 1.5393 1.5458 1.5627 1.5770 1.5920 1.5963 1.6013 1.6063 1.6363 1.6789 1.6880 1.6955 1.7127 1.7309 1.7535 1.7713 1.7757 1.7880 1.8185 1.8251 1.8266 1.8383 1.8470 1.8944 1.9085 1.9192 1.9346 1.9710 1.9744 1.9937 2.0050 2.0111 2.0178 2.0324 2.0406 2.0550 2.0675 2.0804 2.1051 2.1224 2.1292 2.1462 2.1637 2.1892 2.2098 2.2271 2.2424 2.2453 2.2522 2.2574 2.2672 2.2756 2.2918 2.2958 2.3073 2.3133 2.3485 2.3627 2.3892 2.4056 2.4197 2.4665 2.4764 2.4916 2.5261 2.5457 2.5594 2.5768 2.5859 2.5940 2.6022 2.6095 2.6178 2.6216 2.6241 2.6278 2.6332 2.6554 2.7100 2.7212 2.7285 2.7312 2.7366 2.7424 2.7454 2.7546 2.7569 2.7607 2.7629 2.7772 2.7819 2.7953 2.8036 2.8192 2.8637 2.8677 2.8855 3.0969 3.1169 3.2223 3.2504 3.2727 3.4193 3.7793 3.8340 4.2414 4.2826 4.2875 4.3765 4.4791 4.5252 4.5749 4.6604 4.7105 4.7516 4.7683 4.9129 4.9946 5.0434 5.3769 5.5987 5.7030 5.9137 5.9615 5.9746 6.0104 6.1541 6.2350 6.3673 6.4684 6.4811 6.5797 6.6572 6.8471 6.8763 7.1158 7.2113 the Fermi energy is 2.5511 ev ! total energy = -4875.85781313 Ry Harris-Foulkes estimate = -4875.85781313 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69860.94319222 Ry hartree contribution = 35471.49315841 Ry xc contribution = -2021.76701395 Ry ewald contribution = 31537.63998381 Ry Dispersion Correction = -2.21809004 Ry smearing contrib. (-TS) = -0.06265914 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.28 Bohr mag/cell convergence has been achieved in 41 iterations negative rho (up, down): 6.662E-04 5.157E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00016731 0.00029888 0.00751776 atom 2 type 1 force = -0.00016232 -0.00011284 0.00745491 atom 3 type 1 force = -0.00032156 0.00002720 0.00723781 atom 4 type 1 force = 0.00004976 -0.00026875 0.00769727 atom 5 type 1 force = 0.00038208 -0.00039782 -0.00189060 atom 6 type 1 force = -0.00034037 -0.00040844 -0.00081031 atom 7 type 1 force = -0.00016490 -0.00009488 -0.00288439 atom 8 type 1 force = -0.00005917 -0.00022180 -0.00221316 atom 9 type 1 force = 0.00096444 0.00118805 -0.00527805 atom 10 type 1 force = 0.00268277 -0.00045832 -0.00531294 atom 11 type 1 force = 0.00615340 -0.00609290 -0.01135732 atom 12 type 1 force = 0.00631471 0.00079532 -0.01342569 atom 13 type 1 force = -0.00004003 -0.00008970 0.00752670 atom 14 type 1 force = 0.00018343 -0.00003295 0.00740399 atom 15 type 1 force = -0.00000256 0.00000767 0.00735006 atom 16 type 1 force = 0.00027391 0.00021568 0.00682098 atom 17 type 1 force = -0.00021468 -0.00048131 -0.00056772 atom 18 type 1 force = 0.00051300 -0.00014414 -0.00064666 atom 19 type 1 force = -0.00027441 0.00050683 -0.00195571 atom 20 type 1 force = -0.00011578 -0.00009273 -0.00265756 atom 21 type 1 force = 0.00094281 -0.00213289 -0.00716274 atom 22 type 1 force = -0.00061096 0.00218297 -0.00502543 atom 23 type 1 force = 0.00138113 0.00084187 -0.00389594 atom 24 type 1 force = -0.00086049 0.00224764 -0.00726640 atom 25 type 1 force = 0.00000082 -0.00005722 0.00755527 atom 26 type 1 force = 0.00026846 -0.00014428 0.00749930 atom 27 type 1 force = 0.00029253 0.00026903 0.00719797 atom 28 type 1 force = -0.00007879 -0.00004910 0.00686937 atom 29 type 1 force = -0.00015032 -0.00032242 -0.00051455 atom 30 type 1 force = -0.00025497 0.00065658 -0.00073320 atom 31 type 1 force = 0.00054935 -0.00018299 -0.00195878 atom 32 type 1 force = 0.00136464 0.00002679 -0.00207985 atom 33 type 1 force = 0.00322586 -0.00003683 -0.00496178 atom 34 type 1 force = 0.00511923 -0.00139905 -0.00590806 atom 35 type 1 force = 0.00189102 -0.00204606 -0.00742019 atom 36 type 1 force = 0.00449254 0.00057796 -0.00242778 atom 37 type 1 force = -0.00008127 0.00019252 0.00740006 atom 38 type 1 force = -0.00001981 -0.00001440 0.00751520 atom 39 type 1 force = 0.00004990 -0.00021670 0.00688710 atom 40 type 1 force = -0.00020392 -0.00001837 0.00711547 atom 41 type 1 force = 0.00030247 0.00026390 -0.00035285 atom 42 type 1 force = -0.00034155 -0.00048902 -0.00011933 atom 43 type 1 force = 0.00014239 -0.00079586 -0.00326592 atom 44 type 1 force = 0.00006204 -0.00012234 -0.00251848 atom 45 type 1 force = 0.00095373 -0.00010391 -0.00425274 atom 46 type 1 force = 0.00032391 -0.00022901 -0.00653138 atom 47 type 1 force = 0.00265081 -0.00038253 -0.00728844 atom 48 type 1 force = 0.00388190 -0.00019373 -0.00479405 atom 49 type 2 force = -0.00299977 0.00862359 -0.00831995 atom 50 type 2 force = 0.00794571 -0.00168619 -0.00217848 atom 51 type 3 force = -0.02838314 -0.00323815 0.00116286 atom 52 type 3 force = -0.00390349 -0.00146123 -0.00573074 atom 53 type 3 force = 0.00352339 0.00507179 0.01717299 atom 54 type 3 force = -0.01713060 0.00022455 0.00832209 Total force = 0.053301 Total SCF correction = 0.000174 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.662E-04 5.157E-04 total stress (Ry/bohr**3) (kbar) P= -35.60 -0.00029665 -0.00000420 -0.00002015 -43.64 -0.62 -2.96 -0.00000420 -0.00028696 0.00000559 -0.62 -42.21 0.82 -0.00002015 0.00000559 -0.00014236 -2.96 0.82 -20.94 number of scf cycles = 4 number of bfgs steps = 3 energy old = -4875.8496675421 Ry energy new = -4875.8578131286 Ry CASE: energy _new < energy _old new trust radius = 0.0456954332 bohr new conv_thr = 0.0000000028 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767213389 3.515387118 5.261652917 Ni 3.513529255 1.761824530 5.267044985 Ni 3.498629840 3.507136813 7.044309037 Ni 1.790260563 1.775799138 7.057754716 Ni 1.724226638 3.560590216 8.813728104 Ni 3.591217311 1.673719359 8.788250636 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764960673 7.036351514 5.267439029 Ni 3.514934139 5.274068939 5.265357019 Ni 3.513585926 7.044427570 7.021335762 Ni 1.767579722 5.265379162 7.021758510 Ni 1.745678982 7.023705264 8.724680203 Ni 3.534619550 5.301321153 8.714389583 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.275976937 3.517388666 5.267541736 Ni 7.040805940 1.761321269 5.264747207 Ni 7.066453684 3.516174620 7.009465169 Ni 5.269793355 1.753549538 6.994854387 Ni 5.336781323 3.545558265 8.650325121 Ni 7.038886106 1.735640391 8.687376060 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.273628828 7.034005966 5.259314959 Ni 7.040080825 5.275204467 5.260328944 Ni 7.041868125 7.031904659 6.991467373 Ni 5.269946564 5.268558093 6.990702342 Ni 5.307373057 7.000821715 8.701166162 Ni 7.021389258 5.296159728 8.715029359 N 4.566959526 2.588434822 10.592657160 N 3.281643074 3.185857588 10.955859891 H 5.359269774 3.276018666 10.570562530 H 4.877706137 1.842919408 11.225651802 H 3.364800825 3.815375605 11.767544568 H 2.689688968 2.378422607 11.162235000 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001176 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001172 negative rho (up, down): 6.666E-04 6.007E-04 total cpu time spent up to now is 3694.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 negative rho (up, down): 1.975E-03 1.878E-03 total cpu time spent up to now is 3715.5 secs total energy = -4875.85865123 Ry Harris-Foulkes estimate = -4875.86126279 Ry estimated scf accuracy < 0.00764773 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 7.2 negative rho (up, down): 1.658E-03 1.614E-03 total cpu time spent up to now is 3730.6 secs total energy = -4875.83014515 Ry Harris-Foulkes estimate = -4875.89227160 Ry estimated scf accuracy < 5.69456674 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 8.5 negative rho (up, down): 1.441E-03 1.402E-03 total cpu time spent up to now is 3746.6 secs total energy = -4875.85406657 Ry Harris-Foulkes estimate = -4875.86751838 Ry estimated scf accuracy < 1.00029984 Ry total magnetization = 30.38 Bohr mag/cell absolute magnetization = 35.22 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 5.8 negative rho (up, down): 1.296E-03 1.243E-03 total cpu time spent up to now is 3759.4 secs total energy = -4875.86033967 Ry Harris-Foulkes estimate = -4875.86147479 Ry estimated scf accuracy < 0.03230710 Ry total magnetization = 30.46 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 1.0 negative rho (up, down): 1.163E-03 1.094E-03 total cpu time spent up to now is 3766.5 secs total energy = -4875.86087659 Ry Harris-Foulkes estimate = -4875.86100469 Ry estimated scf accuracy < 0.00135181 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 1.0 negative rho (up, down): 1.006E-03 9.117E-04 total cpu time spent up to now is 3773.6 secs total energy = -4875.86088454 Ry Harris-Foulkes estimate = -4875.86105266 Ry estimated scf accuracy < 0.00254136 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 2.0 negative rho (up, down): 9.425E-04 8.397E-04 total cpu time spent up to now is 3781.6 secs total energy = -4875.86094738 Ry Harris-Foulkes estimate = -4875.86100015 Ry estimated scf accuracy < 0.00091930 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 1.0 negative rho (up, down): 8.838E-04 7.717E-04 total cpu time spent up to now is 3788.7 secs total energy = -4875.86097459 Ry Harris-Foulkes estimate = -4875.86098171 Ry estimated scf accuracy < 0.00015504 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.27 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 1.0 negative rho (up, down): 7.853E-04 6.548E-04 total cpu time spent up to now is 3795.9 secs total energy = -4875.86097987 Ry Harris-Foulkes estimate = -4875.86098822 Ry estimated scf accuracy < 0.00022224 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 2.0 negative rho (up, down): 7.785E-04 6.486E-04 total cpu time spent up to now is 3803.8 secs total energy = -4875.86097589 Ry Harris-Foulkes estimate = -4875.86099972 Ry estimated scf accuracy < 0.00034866 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 1.0 negative rho (up, down): 7.371E-04 5.999E-04 total cpu time spent up to now is 3810.9 secs total energy = -4875.86099083 Ry Harris-Foulkes estimate = -4875.86099073 Ry estimated scf accuracy < 0.00004162 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-09, avg # of iterations = 1.0 negative rho (up, down): 7.195E-04 5.793E-04 total cpu time spent up to now is 3818.1 secs total energy = -4875.86098895 Ry Harris-Foulkes estimate = -4875.86099778 Ry estimated scf accuracy < 0.00022047 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-09, avg # of iterations = 1.0 negative rho (up, down): 7.129E-04 5.715E-04 total cpu time spent up to now is 3825.3 secs total energy = -4875.86098097 Ry Harris-Foulkes estimate = -4875.86100682 Ry estimated scf accuracy < 0.00226168 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.969E-04 5.527E-04 total cpu time spent up to now is 3832.4 secs total energy = -4875.86098908 Ry Harris-Foulkes estimate = -4875.86100066 Ry estimated scf accuracy < 0.00087676 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.829E-04 5.366E-04 total cpu time spent up to now is 3839.6 secs total energy = -4875.86099048 Ry Harris-Foulkes estimate = -4875.86100334 Ry estimated scf accuracy < 0.00058862 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.826E-04 5.362E-04 total cpu time spent up to now is 3846.7 secs total energy = -4875.86099698 Ry Harris-Foulkes estimate = -4875.86099804 Ry estimated scf accuracy < 0.00001048 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.781E-04 5.311E-04 total cpu time spent up to now is 3853.9 secs total energy = -4875.86099694 Ry Harris-Foulkes estimate = -4875.86099827 Ry estimated scf accuracy < 0.00001870 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.1 negative rho (up, down): 6.708E-04 5.224E-04 total cpu time spent up to now is 3861.0 secs total energy = -4875.86099703 Ry Harris-Foulkes estimate = -4875.86099957 Ry estimated scf accuracy < 0.00006089 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.701E-04 5.217E-04 total cpu time spent up to now is 3868.2 secs total energy = -4875.86099853 Ry Harris-Foulkes estimate = -4875.86099870 Ry estimated scf accuracy < 0.00000229 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.671E-04 5.177E-04 total cpu time spent up to now is 3875.4 secs total energy = -4875.86099884 Ry Harris-Foulkes estimate = -4875.86099873 Ry estimated scf accuracy < 0.00000298 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 2.0 negative rho (up, down): 6.660E-04 5.166E-04 total cpu time spent up to now is 3883.2 secs total energy = -4875.86099887 Ry Harris-Foulkes estimate = -4875.86099906 Ry estimated scf accuracy < 0.00000296 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.655E-04 5.159E-04 total cpu time spent up to now is 3890.3 secs total energy = -4875.86099894 Ry Harris-Foulkes estimate = -4875.86099905 Ry estimated scf accuracy < 0.00000240 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.652E-04 5.157E-04 total cpu time spent up to now is 3897.6 secs total energy = -4875.86099887 Ry Harris-Foulkes estimate = -4875.86099911 Ry estimated scf accuracy < 0.00001534 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.648E-04 5.150E-04 total cpu time spent up to now is 3904.8 secs total energy = -4875.86099892 Ry Harris-Foulkes estimate = -4875.86099915 Ry estimated scf accuracy < 0.00002465 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.648E-04 5.152E-04 total cpu time spent up to now is 3911.9 secs total energy = -4875.86099895 Ry Harris-Foulkes estimate = -4875.86099912 Ry estimated scf accuracy < 0.00000436 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.649E-04 5.148E-04 total cpu time spent up to now is 3919.1 secs total energy = -4875.86099892 Ry Harris-Foulkes estimate = -4875.86099920 Ry estimated scf accuracy < 0.00000727 Ry total magnetization = 30.45 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.650E-04 5.149E-04 total cpu time spent up to now is 3926.2 secs total energy = -4875.86099907 Ry Harris-Foulkes estimate = -4875.86099909 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 1.0 negative rho (up, down): 6.643E-04 5.142E-04 total cpu time spent up to now is 3933.4 secs total energy = -4875.86099908 Ry Harris-Foulkes estimate = -4875.86099910 Ry estimated scf accuracy < 0.00000058 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 1.0 negative rho (up, down): 6.646E-04 5.144E-04 total cpu time spent up to now is 3940.5 secs total energy = -4875.86099909 Ry Harris-Foulkes estimate = -4875.86099911 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 1.0 negative rho (up, down): 6.645E-04 5.143E-04 total cpu time spent up to now is 3947.8 secs total energy = -4875.86099910 Ry Harris-Foulkes estimate = -4875.86099911 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.644E-04 5.142E-04 total cpu time spent up to now is 3954.9 secs total energy = -4875.86099911 Ry Harris-Foulkes estimate = -4875.86099911 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.643E-04 5.142E-04 total cpu time spent up to now is 3962.1 secs total energy = -4875.86099911 Ry Harris-Foulkes estimate = -4875.86099911 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.644E-04 5.142E-04 total cpu time spent up to now is 3969.3 secs total energy = -4875.86099911 Ry Harris-Foulkes estimate = -4875.86099912 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.141E-04 total cpu time spent up to now is 3976.5 secs total energy = -4875.86099910 Ry Harris-Foulkes estimate = -4875.86099912 Ry estimated scf accuracy < 0.00000108 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.644E-04 5.141E-04 total cpu time spent up to now is 3983.8 secs total energy = -4875.86099909 Ry Harris-Foulkes estimate = -4875.86099914 Ry estimated scf accuracy < 0.00000293 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 2.0 negative rho (up, down): 6.643E-04 5.141E-04 total cpu time spent up to now is 3991.6 secs total energy = -4875.86099912 Ry Harris-Foulkes estimate = -4875.86099912 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.643E-04 5.141E-04 total cpu time spent up to now is 3998.7 secs total energy = -4875.86099912 Ry Harris-Foulkes estimate = -4875.86099912 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.140E-04 total cpu time spent up to now is 4005.8 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.140E-04 total cpu time spent up to now is 4012.9 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-12, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.140E-04 total cpu time spent up to now is 4020.0 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-12, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.140E-04 total cpu time spent up to now is 4027.1 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-12, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.140E-04 total cpu time spent up to now is 4034.3 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-12, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.140E-04 total cpu time spent up to now is 4041.5 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-12, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.139E-04 total cpu time spent up to now is 4048.6 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-12, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.140E-04 total cpu time spent up to now is 4055.8 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099914 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-12, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.140E-04 total cpu time spent up to now is 4063.1 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.97E-12, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.140E-04 total cpu time spent up to now is 4070.3 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.97E-12, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.140E-04 total cpu time spent up to now is 4077.4 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.97E-12, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.140E-04 total cpu time spent up to now is 4084.6 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.140E-04 total cpu time spent up to now is 4091.8 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 6.9E-09 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.140E-04 total cpu time spent up to now is 4098.9 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.140E-04 total cpu time spent up to now is 4106.0 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 7.3E-09 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.140E-04 total cpu time spent up to now is 4113.1 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.140E-04 total cpu time spent up to now is 4120.3 secs total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099913 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.140E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7184 constr: 0.0000 atom: 2 charge: 7.3478 magn: 0.7234 constr: 0.0000 atom: 3 charge: 7.3367 magn: 0.6598 constr: 0.0000 atom: 4 charge: 7.3367 magn: 0.6602 constr: 0.0000 atom: 5 charge: 7.3381 magn: 0.6198 constr: 0.0000 atom: 6 charge: 7.3377 magn: 0.6280 constr: 0.0000 atom: 7 charge: 7.3385 magn: 0.6293 constr: 0.0000 atom: 8 charge: 7.3378 magn: 0.6226 constr: 0.0000 atom: 9 charge: 7.3352 magn: 0.6666 constr: 0.0000 atom: 10 charge: 7.3340 magn: 0.6611 constr: 0.0000 atom: 11 charge: 7.3316 magn: 0.6979 constr: 0.0000 atom: 12 charge: 7.3246 magn: 0.6486 constr: 0.0000 atom: 13 charge: 7.3478 magn: 0.7245 constr: 0.0000 atom: 14 charge: 7.3481 magn: 0.7216 constr: 0.0000 atom: 15 charge: 7.3368 magn: 0.6581 constr: 0.0000 atom: 16 charge: 7.3369 magn: 0.6566 constr: 0.0000 atom: 17 charge: 7.3377 magn: 0.6315 constr: 0.0000 atom: 18 charge: 7.3377 magn: 0.6276 constr: 0.0000 atom: 19 charge: 7.3379 magn: 0.6382 constr: 0.0000 atom: 20 charge: 7.3381 magn: 0.6269 constr: 0.0000 atom: 21 charge: 7.3360 magn: 0.6563 constr: 0.0000 atom: 22 charge: 7.3369 magn: 0.6494 constr: 0.0000 atom: 23 charge: 7.3448 magn: 0.7080 constr: 0.0000 atom: 24 charge: 7.3484 magn: 0.6993 constr: 0.0000 atom: 25 charge: 7.3478 magn: 0.7259 constr: 0.0000 atom: 26 charge: 7.3480 magn: 0.7213 constr: 0.0000 atom: 27 charge: 7.3368 magn: 0.6612 constr: 0.0000 atom: 28 charge: 7.3369 magn: 0.6555 constr: 0.0000 atom: 29 charge: 7.3377 magn: 0.6317 constr: 0.0000 atom: 30 charge: 7.3376 magn: 0.6241 constr: 0.0000 atom: 31 charge: 7.3374 magn: 0.6206 constr: 0.0000 atom: 32 charge: 7.3377 magn: 0.6296 constr: 0.0000 atom: 33 charge: 7.3365 magn: 0.6563 constr: 0.0000 atom: 34 charge: 7.3372 magn: 0.6575 constr: 0.0000 atom: 35 charge: 7.3520 magn: 0.6081 constr: 0.0000 atom: 36 charge: 7.3463 magn: 0.6996 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7229 constr: 0.0000 atom: 38 charge: 7.3477 magn: 0.7265 constr: 0.0000 atom: 39 charge: 7.3370 magn: 0.6572 constr: 0.0000 atom: 40 charge: 7.3369 magn: 0.6592 constr: 0.0000 atom: 41 charge: 7.3373 magn: 0.6357 constr: 0.0000 atom: 42 charge: 7.3376 magn: 0.6282 constr: 0.0000 atom: 43 charge: 7.3386 magn: 0.6248 constr: 0.0000 atom: 44 charge: 7.3384 magn: 0.6351 constr: 0.0000 atom: 45 charge: 7.3399 magn: 0.6457 constr: 0.0000 atom: 46 charge: 7.3382 magn: 0.6493 constr: 0.0000 atom: 47 charge: 7.3457 magn: 0.7099 constr: 0.0000 atom: 48 charge: 7.3455 magn: 0.7143 constr: 0.0000 atom: 49 charge: 1.2361 magn: 0.0101 constr: 0.0000 atom: 50 charge: 1.2866 magn: 0.0006 constr: 0.0000 atom: 51 charge: 0.4033 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4549 magn: 0.0008 constr: 0.0000 atom: 53 charge: 0.4506 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.4648 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 4127.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0708 -14.1136 -8.2047 -7.5605 -6.3991 -6.2234 -5.4451 -4.1774 -3.5795 -3.4967 -3.4900 -3.4858 -3.4003 -2.8245 -2.8158 -2.8092 -2.7951 -2.6111 -2.2502 -2.2493 -2.2468 -2.2448 -2.0814 -2.0587 -2.0391 -2.0363 -2.0081 -1.9991 -1.9978 -1.9950 -1.9464 -1.9022 -1.8966 -1.8290 -1.6672 -1.6474 -1.6067 -1.5699 -1.5533 -1.5443 -1.4051 -1.3875 -1.3873 -1.3178 -1.2709 -1.2403 -1.2309 -1.2101 -1.2073 -1.1982 -1.1674 -1.1156 -1.1067 -1.0993 -1.0935 -1.0677 -0.9738 -0.8944 -0.8315 -0.8188 -0.8111 -0.7810 -0.7615 -0.7585 -0.7518 -0.7490 -0.6674 -0.6605 -0.6587 -0.6526 -0.6499 -0.6481 -0.6422 -0.6396 -0.6368 -0.6178 -0.5635 -0.5440 -0.5252 -0.5233 -0.5224 -0.5135 -0.5087 -0.5014 -0.4879 -0.4855 -0.4836 -0.4772 -0.4125 -0.2913 -0.2821 -0.2766 -0.2609 -0.2221 -0.2212 -0.2197 -0.2065 -0.1280 -0.1243 -0.1239 -0.1168 -0.0664 -0.0540 -0.0369 -0.0140 0.0022 0.0348 0.0360 0.0377 0.0392 0.0441 0.0561 0.0680 0.1002 0.1163 0.1855 0.1884 0.1999 0.2066 0.2089 0.2232 0.2296 0.2331 0.2515 0.2616 0.2705 0.2728 0.2958 0.3042 0.3246 0.3406 0.4308 0.4375 0.4446 0.4457 0.4746 0.4816 0.5947 0.6184 0.6305 0.6361 0.6429 0.6973 0.7039 0.7134 0.7140 0.7166 0.7172 0.7401 0.7685 0.7828 0.8024 0.8317 0.8404 0.8416 0.8582 0.8620 0.8788 0.8999 0.9259 0.9309 0.9408 0.9431 0.9546 0.9621 0.9837 0.9872 0.9982 1.0011 1.0128 1.0142 1.0226 1.0231 1.0460 1.0645 1.0861 1.0959 1.0997 1.1179 1.1243 1.1368 1.1398 1.1456 1.1763 1.1851 1.1940 1.2070 1.2166 1.2262 1.2284 1.2414 1.2527 1.2680 1.2760 1.2833 1.2949 1.3054 1.3108 1.3905 1.3940 1.4014 1.4318 1.4504 1.4534 1.4558 1.4625 1.4633 1.4649 1.4688 1.4700 1.4706 1.6040 1.6166 1.6282 1.6361 1.6394 1.6457 1.6496 1.6566 1.6982 1.7203 1.7272 1.7643 1.7748 1.7858 1.7889 1.7971 1.8059 1.8131 1.8223 1.8280 1.8388 1.8605 1.8643 1.8699 1.8899 1.9390 1.9438 1.9485 1.9587 1.9644 1.9655 1.9682 1.9689 1.9776 2.0035 2.0118 2.0585 2.0604 2.0657 2.0697 2.0890 2.0911 2.1123 2.1284 2.1447 2.1550 2.1590 2.3706 2.3710 2.6701 2.6918 2.6976 2.7234 2.7782 2.7793 2.8123 2.8804 3.2229 3.3654 3.3716 3.3754 3.4293 3.5144 3.5303 3.5304 3.5684 3.7728 3.7940 3.8421 4.0418 4.2433 4.9740 5.3026 5.3220 5.3823 5.4835 5.4902 5.6808 5.9498 6.3654 6.4987 6.5925 6.8027 6.9182 6.9419 7.0062 7.0922 7.0983 7.1159 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0708 -14.1136 -8.2069 -7.5600 -6.3031 -5.9574 -5.1180 -4.9554 -4.1758 -3.9030 -3.4427 -3.2392 -3.2257 -2.9083 -2.6745 -2.6592 -2.6081 -2.6058 -2.4089 -2.3964 -2.3809 -2.2896 -2.1269 -2.1156 -2.0215 -2.0031 -1.9764 -1.8951 -1.8614 -1.8458 -1.7949 -1.7766 -1.7653 -1.7130 -1.6021 -1.5481 -1.5156 -1.4618 -1.4489 -1.4382 -1.4291 -1.4235 -1.4084 -1.3817 -1.3301 -1.2694 -1.2255 -1.2148 -1.2056 -1.1816 -1.1649 -1.1626 -1.1472 -1.1172 -1.1069 -1.0742 -1.0507 -1.0433 -1.0240 -1.0068 -1.0027 -1.0004 -0.9726 -0.9399 -0.9232 -0.8897 -0.8237 -0.7304 -0.7215 -0.6692 -0.6517 -0.6420 -0.6405 -0.6135 -0.6111 -0.6027 -0.5902 -0.5793 -0.5683 -0.5223 -0.4389 -0.4242 -0.4132 -0.4105 -0.3935 -0.3417 -0.3357 -0.3329 -0.2836 -0.2810 -0.2449 -0.2399 -0.2279 -0.2220 -0.1889 -0.1865 -0.1649 -0.1618 -0.1185 -0.0819 -0.0789 -0.0281 0.0224 0.0436 0.0503 0.0575 0.0605 0.0649 0.0739 0.0810 0.0860 0.0972 0.1221 0.1704 0.1908 0.1987 0.2071 0.2137 0.2211 0.2452 0.2517 0.2601 0.2696 0.2761 0.2859 0.3018 0.3177 0.3262 0.3699 0.3819 0.3921 0.3976 0.4011 0.4058 0.4116 0.4264 0.4347 0.4431 0.4711 0.5565 0.5677 0.5762 0.5788 0.5967 0.6038 0.6097 0.6244 0.6347 0.6398 0.6548 0.6591 0.6664 0.6887 0.7067 0.7444 0.8261 0.8339 0.8471 0.8599 0.8817 0.8873 0.9003 0.9125 0.9153 0.9194 0.9213 0.9314 0.9535 0.9969 1.0221 1.0447 1.0466 1.0657 1.0774 1.0942 1.1119 1.1455 1.1558 1.1656 1.1765 1.1864 1.2108 1.2230 1.2469 1.2596 1.2658 1.2919 1.3055 1.3172 1.3478 1.3662 1.3730 1.3846 1.3939 1.4069 1.4142 1.4271 1.4335 1.4390 1.4453 1.4668 1.4776 1.4904 1.5050 1.5118 1.5179 1.5272 1.5412 1.5490 1.5896 1.6014 1.6073 1.6225 1.6280 1.6345 1.6383 1.6457 1.6764 1.6890 1.7020 1.7166 1.7216 1.7289 1.7400 1.7565 1.7872 1.7876 1.7934 1.7956 1.7979 1.8091 1.8176 1.8243 1.8358 1.8443 1.8488 1.8697 1.8742 1.8789 1.9019 1.9040 1.9088 1.9116 1.9136 1.9419 1.9524 1.9644 1.9705 1.9726 1.9849 1.9914 2.0054 2.0353 2.0640 2.0765 2.0870 2.1387 2.1509 2.1932 2.3835 2.3895 2.4330 2.4372 2.5636 2.5742 2.6091 2.6307 2.6914 2.8280 3.0657 3.6016 3.6298 3.7824 3.8088 3.8704 3.9331 4.0701 4.2873 4.7989 4.8676 4.9056 5.1780 5.2090 5.2254 5.2477 5.3586 5.4184 5.6326 5.8407 6.0555 6.2663 6.3677 6.6205 6.7208 6.8283 6.9028 7.0169 7.1308 7.2104 7.2695 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0706 -14.1146 -8.2080 -7.5587 -6.2721 -5.6250 -4.8057 -4.6496 -4.6397 -3.9472 -3.8965 -3.7815 -3.6898 -3.3344 -3.1705 -2.8253 -2.7392 -2.4519 -2.2051 -2.0918 -2.0893 -1.8774 -1.8457 -1.8383 -1.8324 -1.8310 -1.8272 -1.7808 -1.7199 -1.7159 -1.7011 -1.6917 -1.6817 -1.6446 -1.5223 -1.4804 -1.4698 -1.4374 -1.4172 -1.4045 -1.3994 -1.3618 -1.3426 -1.3294 -1.3138 -1.3029 -1.2875 -1.2851 -1.2718 -1.2656 -1.2442 -1.2367 -1.2150 -1.2123 -1.1994 -1.1969 -1.1358 -1.1101 -1.0975 -1.0546 -1.0323 -1.0135 -1.0004 -0.9137 -0.9131 -0.8700 -0.8629 -0.8236 -0.7955 -0.7780 -0.7330 -0.7276 -0.7158 -0.6621 -0.6523 -0.6330 -0.6273 -0.5921 -0.5715 -0.4551 -0.4379 -0.4287 -0.4215 -0.4104 -0.4032 -0.3919 -0.3550 -0.3386 -0.3302 -0.3003 -0.2909 -0.2655 -0.2610 -0.2576 -0.1124 -0.1029 -0.1003 -0.0418 -0.0263 0.0011 0.0053 0.0147 0.0281 0.0365 0.0450 0.0465 0.0598 0.0773 0.0868 0.0954 0.1012 0.1097 0.1325 0.1454 0.1921 0.2105 0.2154 0.2250 0.2376 0.2787 0.2806 0.2851 0.2970 0.3058 0.3195 0.3324 0.3370 0.3427 0.3505 0.3550 0.3614 0.3660 0.3969 0.4140 0.4254 0.4325 0.4350 0.4419 0.4456 0.4595 0.5201 0.5308 0.5474 0.5571 0.5886 0.6095 0.6202 0.6334 0.6548 0.6704 0.6746 0.6811 0.6981 0.7156 0.7280 0.7405 0.7507 0.7976 0.8109 0.8342 0.8439 0.8719 0.8777 0.9052 0.9090 0.9162 0.9184 0.9245 0.9399 0.9478 0.9726 1.0040 1.0111 1.0300 1.0420 1.0529 1.0768 1.1072 1.1178 1.1295 1.1350 1.1823 1.1889 1.2034 1.2062 1.2343 1.2587 1.2653 1.2692 1.2865 1.2910 1.3080 1.3153 1.3315 1.3390 1.3462 1.3500 1.3554 1.3915 1.4111 1.4270 1.4359 1.4476 1.4799 1.4892 1.5028 1.5093 1.5158 1.5243 1.5547 1.5652 1.5706 1.5813 1.5870 1.5923 1.6046 1.6105 1.6190 1.6498 1.6769 1.6801 1.7137 1.7259 1.7345 1.7558 1.7770 1.8090 1.8240 1.8300 1.8478 1.8508 1.8695 1.8742 1.8771 1.8792 1.8924 1.8959 1.9018 1.9037 1.9081 1.9409 1.9526 1.9583 1.9734 1.9799 1.9821 1.9846 1.9869 1.9898 1.9937 1.9956 1.9993 2.0025 2.0043 2.0111 2.0440 2.0709 2.0909 2.0978 2.1172 2.5703 2.6014 2.7168 2.7260 2.8008 3.0783 3.3475 3.4026 3.8265 3.8295 3.9373 4.0224 4.1197 4.1356 4.3518 4.3774 4.4359 4.4978 4.5246 4.6550 4.7296 4.7542 5.2253 5.3633 5.5436 5.6860 5.7305 5.7542 5.7695 6.0516 6.1828 6.2049 6.2517 6.3432 6.5385 6.6006 6.6506 6.7869 6.9659 7.0165 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0707 -14.1147 -8.2060 -7.5592 -6.2862 -5.9593 -5.1207 -4.9587 -4.1848 -3.9065 -3.4417 -3.2389 -3.2269 -2.9100 -2.6748 -2.6584 -2.6073 -2.6056 -2.4097 -2.3965 -2.3829 -2.2901 -2.1279 -2.1135 -2.0190 -2.0016 -1.9745 -1.8947 -1.8635 -1.8455 -1.7977 -1.7753 -1.7656 -1.7197 -1.5930 -1.5439 -1.5107 -1.4596 -1.4505 -1.4417 -1.4267 -1.4255 -1.4073 -1.3794 -1.3294 -1.2718 -1.2330 -1.2178 -1.1951 -1.1779 -1.1654 -1.1585 -1.1482 -1.1150 -1.1058 -1.0822 -1.0562 -1.0436 -1.0181 -1.0053 -0.9997 -0.9976 -0.9730 -0.9345 -0.9307 -0.8994 -0.8247 -0.7319 -0.7216 -0.6675 -0.6535 -0.6419 -0.6382 -0.6128 -0.6090 -0.6016 -0.5908 -0.5766 -0.5706 -0.5255 -0.4382 -0.4237 -0.4147 -0.4096 -0.3953 -0.3416 -0.3369 -0.3318 -0.2849 -0.2796 -0.2452 -0.2402 -0.2269 -0.2231 -0.1886 -0.1849 -0.1666 -0.1604 -0.1194 -0.0833 -0.0729 -0.0277 0.0211 0.0369 0.0444 0.0579 0.0607 0.0686 0.0736 0.0821 0.0909 0.0989 0.1380 0.1698 0.1742 0.1990 0.2088 0.2202 0.2231 0.2477 0.2529 0.2590 0.2669 0.2708 0.2773 0.2993 0.3161 0.3283 0.3656 0.3807 0.3872 0.3973 0.4021 0.4079 0.4144 0.4313 0.4426 0.4461 0.4705 0.5530 0.5677 0.5786 0.5832 0.6008 0.6089 0.6097 0.6197 0.6262 0.6413 0.6551 0.6590 0.6748 0.6895 0.7012 0.7440 0.8270 0.8352 0.8507 0.8534 0.8733 0.8931 0.9005 0.9073 0.9101 0.9195 0.9242 0.9305 0.9558 0.9979 1.0178 1.0421 1.0487 1.0628 1.0770 1.0971 1.1128 1.1393 1.1505 1.1657 1.1713 1.1839 1.2111 1.2259 1.2374 1.2525 1.2769 1.2850 1.3085 1.3197 1.3481 1.3656 1.3804 1.3871 1.3957 1.4052 1.4135 1.4252 1.4276 1.4422 1.4450 1.4644 1.4727 1.4960 1.5030 1.5120 1.5228 1.5269 1.5420 1.5486 1.5909 1.6031 1.6036 1.6214 1.6301 1.6335 1.6398 1.6501 1.6670 1.6815 1.6991 1.7164 1.7188 1.7282 1.7472 1.7562 1.7847 1.7881 1.7920 1.7985 1.8007 1.8097 1.8167 1.8281 1.8372 1.8412 1.8472 1.8609 1.8752 1.8789 1.9006 1.9041 1.9074 1.9114 1.9151 1.9404 1.9529 1.9645 1.9661 1.9739 1.9774 1.9891 2.0128 2.0363 2.0657 2.0741 2.0890 2.1399 2.1478 2.1932 2.3842 2.3922 2.4323 2.4381 2.5585 2.5765 2.5990 2.6241 2.6728 2.8410 3.0656 3.5963 3.6303 3.7469 3.8058 3.8373 3.9519 4.0802 4.2650 4.8193 4.8685 4.8929 5.1132 5.1985 5.2225 5.2384 5.3961 5.4586 5.6796 5.8614 6.1178 6.2898 6.3765 6.6325 6.7247 6.8442 6.8730 7.1116 7.1719 7.2788 7.3282 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0706 -14.1146 -8.2078 -7.5586 -6.2728 -5.6239 -4.8026 -4.6532 -4.6379 -3.9650 -3.8924 -3.7766 -3.6678 -3.3547 -3.1833 -2.8053 -2.7215 -2.4690 -2.2211 -2.0962 -2.0881 -1.8731 -1.8432 -1.8381 -1.8340 -1.8309 -1.8056 -1.7913 -1.7277 -1.7185 -1.6973 -1.6912 -1.6802 -1.6473 -1.4962 -1.4795 -1.4647 -1.4396 -1.4090 -1.4060 -1.3977 -1.3566 -1.3409 -1.3236 -1.3154 -1.3017 -1.2904 -1.2853 -1.2800 -1.2716 -1.2609 -1.2296 -1.2154 -1.2120 -1.1995 -1.1954 -1.1727 -1.1151 -1.0656 -1.0599 -1.0385 -1.0107 -1.0042 -0.9135 -0.9101 -0.8653 -0.8624 -0.8197 -0.8023 -0.7798 -0.7404 -0.7263 -0.7218 -0.6541 -0.6501 -0.6315 -0.6125 -0.5976 -0.5763 -0.4536 -0.4406 -0.4288 -0.4202 -0.4167 -0.4013 -0.3944 -0.3596 -0.3457 -0.3094 -0.2998 -0.2966 -0.2651 -0.2636 -0.2561 -0.1125 -0.1093 -0.0976 -0.0460 -0.0265 0.0006 0.0070 0.0138 0.0200 0.0389 0.0434 0.0479 0.0631 0.0780 0.0905 0.0966 0.1053 0.1092 0.1302 0.1425 0.1921 0.2061 0.2102 0.2195 0.2350 0.2705 0.2806 0.2827 0.2923 0.3038 0.3237 0.3318 0.3390 0.3438 0.3477 0.3523 0.3639 0.3656 0.4107 0.4218 0.4285 0.4356 0.4403 0.4422 0.4464 0.4594 0.5291 0.5324 0.5477 0.5558 0.5755 0.6017 0.6145 0.6357 0.6656 0.6723 0.6750 0.6847 0.6971 0.7113 0.7233 0.7284 0.7473 0.7974 0.8237 0.8370 0.8602 0.8734 0.8764 0.9048 0.9101 0.9161 0.9194 0.9338 0.9435 0.9469 0.9691 1.0068 1.0211 1.0323 1.0372 1.0529 1.0909 1.1022 1.1177 1.1268 1.1512 1.1824 1.1962 1.2026 1.2068 1.2231 1.2541 1.2623 1.2791 1.2865 1.2921 1.3055 1.3168 1.3254 1.3393 1.3446 1.3525 1.3580 1.3851 1.4038 1.4230 1.4325 1.4431 1.4789 1.4951 1.4989 1.5128 1.5213 1.5354 1.5494 1.5673 1.5730 1.5834 1.5892 1.5924 1.6057 1.6126 1.6225 1.6286 1.6503 1.6801 1.7195 1.7331 1.7420 1.7547 1.7896 1.8055 1.8230 1.8255 1.8460 1.8528 1.8694 1.8733 1.8769 1.8879 1.8929 1.8970 1.8988 1.9061 1.9160 1.9268 1.9520 1.9622 1.9700 1.9800 1.9819 1.9847 1.9872 1.9906 1.9942 1.9967 1.9998 2.0032 2.0076 2.0110 2.0421 2.0699 2.0752 2.0976 2.1014 2.5573 2.6271 2.7063 2.7234 2.8180 3.0390 3.3321 3.3898 3.8293 3.8305 3.9435 4.0633 4.1272 4.1528 4.3166 4.3579 4.3869 4.4823 4.5232 4.6835 4.7297 4.7962 5.2585 5.4592 5.5912 5.6826 5.7301 5.7469 5.7865 6.0443 6.1525 6.2045 6.2124 6.2935 6.4721 6.6191 6.6438 6.6999 7.0164 7.0361 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0602 -14.1016 -8.2024 -7.5487 -6.4328 -6.2363 -5.4916 -4.2044 -3.5693 -3.5047 -3.4984 -3.4939 -3.3768 -2.8038 -2.7934 -2.7863 -2.7693 -2.5390 -1.8964 -1.8960 -1.8907 -1.8894 -1.8635 -1.8279 -1.7896 -1.7845 -1.7634 -1.7326 -1.7297 -1.7223 -1.7216 -1.6703 -1.6663 -1.6643 -1.4277 -1.2469 -1.2447 -1.0938 -1.0602 -1.0599 -1.0127 -0.9973 -0.9958 -0.9784 -0.9082 -0.9050 -0.8780 -0.8172 -0.7433 -0.7176 -0.7050 -0.6833 -0.6746 -0.6613 -0.6545 -0.6076 -0.5866 -0.4469 -0.4312 -0.4131 -0.3893 -0.2912 -0.1528 -0.1494 -0.1421 -0.1408 -0.1256 -0.1200 -0.1155 -0.1141 -0.0859 -0.0676 -0.0423 -0.0369 -0.0339 -0.0308 -0.0043 0.0104 0.0223 0.0399 0.0535 0.0550 0.0579 0.0619 0.0647 0.0662 0.0663 0.0853 0.2248 0.2281 0.2345 0.2433 0.2567 0.2746 0.2783 0.2797 0.2883 0.4153 0.4183 0.4277 0.4328 0.5128 0.5289 0.5513 0.5669 0.5717 0.5745 0.5840 0.5884 0.6051 0.6347 0.6481 0.6565 0.6970 0.7638 0.7795 0.7938 0.8191 0.8235 0.8266 0.8317 0.8645 0.8741 0.8753 0.8865 0.8983 0.9042 0.9095 0.9187 0.9231 0.9321 1.0224 1.0404 1.0559 1.0690 1.0879 1.0951 1.1003 1.1011 1.2010 1.2024 1.2215 1.3063 1.3463 1.3649 1.3845 1.4089 1.4298 1.4349 1.4361 1.4365 1.4367 1.4417 1.4956 1.5071 1.5204 1.5252 1.5265 1.5284 1.5293 1.5340 1.5463 1.5793 1.5855 1.5956 1.5968 1.6128 1.6296 1.6478 1.6633 1.6637 1.6815 1.7100 1.7315 1.7354 1.7388 1.7419 1.7451 1.7457 1.7665 1.7892 1.7942 1.8039 1.8152 1.8391 1.8426 1.8476 1.8523 1.8652 1.8724 1.8808 1.8928 1.9064 1.9299 1.9353 1.9389 1.9405 1.9470 1.9612 2.0019 2.0096 2.0803 2.0912 2.1057 2.1275 2.1778 2.1891 2.1992 2.2061 2.2089 2.2116 2.2132 2.2146 2.2182 2.2293 2.2349 2.2744 2.2818 2.2851 2.3106 2.3571 2.3747 2.3984 2.5020 2.5421 2.5506 2.5577 2.5618 2.5816 2.5904 2.5954 2.6028 2.6067 2.6118 2.6152 2.6211 2.6240 2.6248 2.6444 2.6687 2.6723 2.7144 2.7204 2.7215 2.7372 2.7384 2.7494 2.7553 2.8533 2.8587 2.8624 2.8669 2.8789 2.8908 2.8925 2.8963 2.9315 2.9498 3.0496 3.0601 3.0864 3.1196 3.1884 3.2128 3.2394 3.2619 3.2820 3.3268 3.4881 3.7741 3.7822 3.7910 3.8522 4.0141 4.0156 4.0169 4.0290 4.1997 4.2254 4.2371 4.2790 4.4099 5.0232 5.4857 5.5019 5.5485 5.5938 5.6362 5.8225 6.0168 6.4502 6.5156 6.6745 6.8869 6.9917 7.0120 7.0653 7.2315 7.2376 7.3015 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0602 -14.1016 -8.2047 -7.5482 -6.3008 -6.0045 -5.1633 -5.0002 -4.2075 -3.9187 -3.4129 -3.2314 -3.2139 -2.8940 -2.6096 -2.5918 -2.5232 -2.5193 -2.3161 -2.1923 -2.1828 -2.1318 -1.8339 -1.7900 -1.7847 -1.7602 -1.6891 -1.6746 -1.5720 -1.5504 -1.5182 -1.4822 -1.4245 -1.3564 -1.2721 -1.2096 -1.0848 -1.0655 -1.0401 -1.0273 -1.0177 -0.9540 -0.9156 -0.9013 -0.8932 -0.8845 -0.8775 -0.8259 -0.7201 -0.6903 -0.6559 -0.6491 -0.6443 -0.6195 -0.6079 -0.6061 -0.5796 -0.5779 -0.5703 -0.5636 -0.5472 -0.5251 -0.5005 -0.4573 -0.3639 -0.3349 -0.2337 -0.2122 -0.2104 -0.1907 -0.1809 -0.1286 -0.1096 -0.1074 -0.0896 -0.0720 -0.0582 -0.0540 -0.0282 0.0438 0.1263 0.1421 0.1461 0.1751 0.1776 0.1841 0.1922 0.2008 0.2439 0.2627 0.2707 0.2880 0.2902 0.2956 0.3063 0.3082 0.4217 0.4280 0.4413 0.4742 0.5462 0.5541 0.5765 0.6018 0.6101 0.6136 0.6367 0.6391 0.6417 0.6454 0.6490 0.6714 0.6973 0.7626 0.7708 0.7755 0.7821 0.8097 0.8252 0.8352 0.8496 0.8593 0.8659 0.8706 0.8852 0.9082 0.9152 0.9345 0.9618 0.9871 1.0060 1.0085 1.0475 1.0539 1.0654 1.0735 1.0854 1.1053 1.1773 1.1837 1.1968 1.2063 1.2164 1.2259 1.2398 1.2525 1.2559 1.2708 1.2878 1.2962 1.2993 1.3128 1.3245 1.3574 1.3643 1.4370 1.4471 1.4566 1.4683 1.4757 1.5112 1.5178 1.5269 1.5333 1.5347 1.5531 1.5903 1.6206 1.6374 1.6513 1.6651 1.6664 1.6792 1.7013 1.7084 1.7304 1.7537 1.7792 1.8016 1.8084 1.8158 1.8361 1.8602 1.8799 1.8934 1.9025 1.9323 1.9398 1.9543 1.9584 1.9830 1.9945 2.0137 2.0435 2.0525 2.0828 2.0867 2.0919 2.1005 2.1279 2.1418 2.1597 2.1677 2.2000 2.2055 2.2138 2.2187 2.2280 2.2641 2.2712 2.2763 2.2842 2.2911 2.2961 2.3049 2.3100 2.3347 2.3546 2.3759 2.4065 2.4242 2.4309 2.4365 2.4404 2.4612 2.4694 2.4783 2.4853 2.4919 2.4965 2.5013 2.5248 2.5256 2.5329 2.5532 2.5643 2.5907 2.6056 2.6306 2.6413 2.6461 2.6580 2.6642 2.6701 2.6725 2.6860 2.7134 2.7210 2.7302 2.7412 2.7527 2.7588 2.7615 2.8155 2.8604 2.8777 2.8894 2.9507 2.9964 3.0048 3.0070 3.0180 3.0325 3.0980 3.1382 3.1482 3.1937 3.2429 3.3300 3.5344 3.8814 3.9222 4.0886 4.1215 4.1817 4.2059 4.3464 4.6544 4.9229 5.0595 5.1155 5.3494 5.4104 5.5181 5.5569 5.5748 5.6101 5.7827 6.0324 6.1618 6.2940 6.4812 6.7173 6.8276 6.9100 6.9864 7.1133 7.2404 7.2868 7.3011 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0600 -14.1026 -8.2058 -7.5468 -6.2654 -5.6733 -4.8465 -4.6885 -4.6784 -3.9582 -3.9144 -3.7921 -3.6875 -3.3075 -3.1145 -2.7781 -2.6799 -2.2667 -2.0901 -1.9155 -1.9104 -1.6958 -1.5655 -1.4952 -1.4921 -1.4729 -1.4689 -1.4596 -1.4576 -1.4471 -1.4221 -1.3839 -1.3570 -1.3495 -1.2607 -1.0656 -1.0607 -1.0365 -1.0171 -1.0078 -1.0044 -0.9389 -0.9122 -0.8876 -0.8864 -0.8808 -0.8323 -0.8163 -0.7984 -0.7889 -0.7853 -0.7665 -0.7400 -0.7190 -0.7142 -0.6621 -0.6521 -0.6408 -0.5724 -0.5542 -0.5403 -0.4701 -0.4684 -0.4661 -0.4639 -0.4362 -0.4190 -0.3949 -0.3255 -0.3112 -0.1935 -0.1899 -0.1565 -0.1480 -0.1387 -0.1124 -0.1064 -0.0834 -0.0509 -0.0353 0.0383 0.0484 0.0699 0.0789 0.1282 0.1472 0.1832 0.2003 0.2746 0.2911 0.3007 0.3080 0.3290 0.3298 0.4536 0.4695 0.4814 0.5037 0.5086 0.5411 0.5446 0.5558 0.5605 0.5831 0.5938 0.6085 0.6159 0.6243 0.6325 0.6393 0.6549 0.6603 0.6826 0.6996 0.7379 0.7429 0.7489 0.8165 0.8670 0.8797 0.9006 0.9018 0.9203 0.9297 0.9319 0.9507 0.9665 0.9741 0.9974 1.0106 1.0152 1.0199 1.0242 1.0451 1.0534 1.0755 1.0853 1.0928 1.0953 1.0994 1.1602 1.1699 1.1960 1.2125 1.2269 1.2359 1.2514 1.2568 1.2693 1.2871 1.2935 1.3006 1.3223 1.3409 1.3485 1.3560 1.3779 1.4149 1.4622 1.4836 1.4894 1.5007 1.5094 1.5415 1.5474 1.5599 1.5828 1.5951 1.5960 1.5969 1.6137 1.6426 1.6681 1.6882 1.6944 1.7111 1.7165 1.7574 1.7678 1.7755 1.7787 1.8156 1.8202 1.8258 1.8314 1.8574 1.9049 1.9092 1.9198 1.9318 1.9574 1.9746 1.9958 2.0087 2.0133 2.0158 2.0331 2.0418 2.0538 2.0752 2.0863 2.1064 2.1269 2.1294 2.1380 2.1665 2.1779 2.1969 2.2235 2.2383 2.2470 2.2558 2.2586 2.2611 2.2896 2.2938 2.2971 2.3023 2.3153 2.3493 2.3773 2.3863 2.3999 2.4315 2.4620 2.4767 2.4912 2.5128 2.5471 2.5581 2.5678 2.5851 2.5964 2.6044 2.6067 2.6174 2.6200 2.6251 2.6307 2.6318 2.6573 2.7051 2.7208 2.7278 2.7326 2.7355 2.7434 2.7491 2.7547 2.7578 2.7587 2.7651 2.7784 2.7840 2.7990 2.8186 2.8246 2.8652 2.8827 2.8851 3.0902 3.1170 3.2036 3.2565 3.2740 3.4603 3.7942 3.8463 4.2298 4.2848 4.2889 4.3237 4.5162 4.5334 4.5696 4.7060 4.7307 4.7579 4.7709 4.8748 4.9891 5.0161 5.3370 5.5136 5.6757 5.9156 5.9582 5.9756 6.0028 6.1672 6.2874 6.4162 6.4728 6.4888 6.6205 6.6762 6.8537 6.9549 7.0714 7.1616 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0601 -14.1027 -8.2038 -7.5473 -6.2831 -6.0064 -5.1661 -5.0037 -4.2163 -3.9230 -3.4126 -3.2307 -3.2157 -2.8952 -2.6091 -2.5910 -2.5226 -2.5193 -2.3194 -2.1926 -2.1813 -2.1327 -1.8262 -1.7902 -1.7844 -1.7583 -1.6897 -1.6800 -1.5705 -1.5509 -1.5284 -1.4841 -1.4110 -1.3558 -1.2605 -1.2110 -1.0879 -1.0641 -1.0367 -1.0289 -1.0175 -0.9538 -0.9157 -0.9020 -0.8955 -0.8836 -0.8783 -0.8242 -0.7200 -0.6888 -0.6579 -0.6498 -0.6403 -0.6197 -0.6088 -0.6057 -0.5815 -0.5771 -0.5718 -0.5601 -0.5474 -0.5248 -0.5050 -0.4618 -0.3668 -0.3361 -0.2307 -0.2143 -0.2088 -0.1908 -0.1807 -0.1304 -0.1119 -0.1042 -0.0847 -0.0769 -0.0560 -0.0543 -0.0304 0.0456 0.1269 0.1424 0.1473 0.1754 0.1775 0.1881 0.1908 0.1979 0.2449 0.2656 0.2685 0.2867 0.2910 0.2966 0.3043 0.3084 0.4191 0.4279 0.4392 0.4779 0.5431 0.5545 0.5769 0.6002 0.6099 0.6144 0.6326 0.6351 0.6398 0.6506 0.6611 0.6723 0.7097 0.7549 0.7605 0.7769 0.7820 0.8123 0.8248 0.8322 0.8542 0.8559 0.8647 0.8670 0.8817 0.9089 0.9115 0.9310 0.9605 0.9869 1.0075 1.0103 1.0489 1.0579 1.0662 1.0750 1.0922 1.1057 1.1757 1.1834 1.1957 1.2111 1.2207 1.2284 1.2313 1.2484 1.2536 1.2671 1.2816 1.2929 1.3026 1.3167 1.3241 1.3539 1.3679 1.4303 1.4492 1.4531 1.4604 1.4916 1.5017 1.5168 1.5249 1.5267 1.5342 1.5669 1.5887 1.6117 1.6375 1.6511 1.6632 1.6674 1.6796 1.6937 1.7051 1.7280 1.7546 1.7728 1.7973 1.8110 1.8225 1.8291 1.8584 1.8668 1.8934 1.9138 1.9247 1.9455 1.9545 1.9614 1.9842 1.9972 2.0121 2.0413 2.0535 2.0834 2.0882 2.0919 2.1026 2.1256 2.1496 2.1602 2.1676 2.1967 2.2014 2.2098 2.2219 2.2328 2.2661 2.2708 2.2791 2.2852 2.2904 2.2968 2.3061 2.3085 2.3273 2.3551 2.3653 2.4104 2.4250 2.4312 2.4349 2.4423 2.4641 2.4677 2.4758 2.4826 2.4914 2.4970 2.5107 2.5213 2.5242 2.5300 2.5581 2.5642 2.5934 2.6010 2.6296 2.6398 2.6514 2.6547 2.6625 2.6698 2.6745 2.6821 2.7090 2.7197 2.7306 2.7437 2.7521 2.7594 2.7615 2.8060 2.8682 2.8719 2.8918 2.9488 2.9964 3.0050 3.0095 3.0168 3.0312 3.0894 3.1390 3.1448 3.1767 3.2386 3.3420 3.5331 3.8783 3.9156 4.0701 4.1136 4.1395 4.2218 4.3634 4.6395 4.9419 5.0634 5.1045 5.2881 5.4224 5.5182 5.5593 5.5675 5.6762 5.8723 6.0405 6.2161 6.3105 6.4882 6.7129 6.8269 6.8884 6.9697 7.2122 7.2763 7.3190 7.3653 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0600 -14.1026 -8.2057 -7.5467 -6.2663 -5.6722 -4.8433 -4.6918 -4.6771 -3.9781 -3.9099 -3.7863 -3.6636 -3.3275 -3.1343 -2.7554 -2.6537 -2.2939 -2.1123 -1.9189 -1.9115 -1.6129 -1.5854 -1.5379 -1.4917 -1.4894 -1.4723 -1.4609 -1.4573 -1.4481 -1.4190 -1.3838 -1.3581 -1.3515 -1.1870 -1.0639 -1.0612 -1.0359 -1.0111 -1.0071 -0.9996 -0.9477 -0.9214 -0.8877 -0.8864 -0.8810 -0.8739 -0.8188 -0.7956 -0.7880 -0.7855 -0.7745 -0.7526 -0.7204 -0.7094 -0.6666 -0.6558 -0.6112 -0.5701 -0.5610 -0.5396 -0.4746 -0.4667 -0.4639 -0.4633 -0.4366 -0.4103 -0.3953 -0.3370 -0.3085 -0.2081 -0.1935 -0.1527 -0.1435 -0.1401 -0.1164 -0.1062 -0.0556 -0.0512 -0.0356 0.0411 0.0482 0.0621 0.0866 0.1048 0.1500 0.1799 0.2076 0.2754 0.2887 0.2963 0.3083 0.3287 0.3303 0.4591 0.4640 0.4844 0.5026 0.5082 0.5443 0.5473 0.5532 0.5564 0.5824 0.5991 0.6066 0.6163 0.6222 0.6307 0.6438 0.6557 0.6615 0.6845 0.6951 0.7336 0.7435 0.7492 0.8047 0.8673 0.8816 0.8975 0.9038 0.9081 0.9271 0.9320 0.9516 0.9711 0.9766 1.0088 1.0122 1.0153 1.0219 1.0374 1.0478 1.0714 1.0755 1.0822 1.0879 1.0984 1.1035 1.1563 1.1663 1.1905 1.1978 1.2247 1.2346 1.2497 1.2562 1.2635 1.2873 1.2932 1.3061 1.3234 1.3344 1.3524 1.3549 1.3953 1.4177 1.4696 1.4830 1.4934 1.5005 1.5145 1.5388 1.5459 1.5625 1.5767 1.5915 1.5964 1.6001 1.6056 1.6387 1.6783 1.6876 1.6943 1.7106 1.7301 1.7532 1.7698 1.7747 1.7870 1.8179 1.8241 1.8263 1.8380 1.8461 1.8944 1.9069 1.9205 1.9344 1.9695 1.9742 1.9929 2.0047 2.0108 2.0179 2.0323 2.0402 2.0547 2.0669 2.0805 2.1039 2.1227 2.1292 2.1467 2.1639 2.1885 2.2103 2.2269 2.2428 2.2458 2.2522 2.2573 2.2667 2.2750 2.2925 2.2959 2.3071 2.3135 2.3487 2.3620 2.3890 2.4055 2.4190 2.4668 2.4763 2.4919 2.5260 2.5464 2.5596 2.5770 2.5862 2.5939 2.6019 2.6098 2.6179 2.6217 2.6238 2.6279 2.6332 2.6559 2.7091 2.7212 2.7288 2.7317 2.7371 2.7425 2.7460 2.7550 2.7571 2.7610 2.7634 2.7771 2.7818 2.7959 2.8037 2.8200 2.8643 2.8690 2.8855 3.0972 3.1175 3.2227 3.2498 3.2720 3.4216 3.7799 3.8343 4.2443 4.2821 4.2867 4.3784 4.4835 4.5263 4.5761 4.6633 4.7120 4.7529 4.7688 4.9128 4.9925 5.0419 5.3711 5.6037 5.7035 5.9164 5.9650 5.9763 6.0122 6.1570 6.2340 6.3634 6.4683 6.4790 6.5832 6.6586 6.8479 6.8775 7.1158 7.2132 the Fermi energy is 2.5514 ev ! total energy = -4875.86099913 Ry Harris-Foulkes estimate = -4875.86099914 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69913.16370240 Ry hartree contribution = 35497.59656157 Ry xc contribution = -2021.78762475 Ry ewald contribution = 31563.77619928 Ry Dispersion Correction = -2.21981936 Ry smearing contrib. (-TS) = -0.06261348 Ry total magnetization = 30.44 Bohr mag/cell absolute magnetization = 35.26 Bohr mag/cell convergence has been achieved in 55 iterations negative rho (up, down): 6.641E-04 5.140E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00014785 0.00026047 0.00752418 atom 2 type 1 force = -0.00015237 -0.00009764 0.00746904 atom 3 type 1 force = -0.00030717 0.00000485 0.00720827 atom 4 type 1 force = 0.00006132 -0.00026617 0.00764114 atom 5 type 1 force = 0.00048428 -0.00045580 -0.00229119 atom 6 type 1 force = -0.00026352 -0.00044240 -0.00128485 atom 7 type 1 force = 0.00007297 0.00004047 -0.00289409 atom 8 type 1 force = 0.00028760 -0.00009166 -0.00242639 atom 9 type 1 force = 0.00169881 0.00118877 -0.00522498 atom 10 type 1 force = 0.00209871 -0.00100316 -0.00574925 atom 11 type 1 force = 0.00570860 -0.00503830 -0.01016415 atom 12 type 1 force = 0.00543370 0.00163084 -0.01097054 atom 13 type 1 force = -0.00002238 -0.00005771 0.00754031 atom 14 type 1 force = 0.00018854 -0.00004579 0.00741138 atom 15 type 1 force = 0.00000797 0.00003220 0.00734340 atom 16 type 1 force = 0.00028582 0.00021351 0.00681503 atom 17 type 1 force = -0.00027946 -0.00044500 -0.00101561 atom 18 type 1 force = 0.00053992 -0.00011985 -0.00107167 atom 19 type 1 force = -0.00017328 0.00051183 -0.00241439 atom 20 type 1 force = -0.00015695 -0.00025790 -0.00301534 atom 21 type 1 force = 0.00112379 -0.00159838 -0.00672940 atom 22 type 1 force = -0.00038302 0.00163006 -0.00467571 atom 23 type 1 force = 0.00155876 0.00080341 -0.00408654 atom 24 type 1 force = -0.00026162 0.00150171 -0.00674057 atom 25 type 1 force = -0.00001294 -0.00008547 0.00756518 atom 26 type 1 force = 0.00025823 -0.00013770 0.00750329 atom 27 type 1 force = 0.00028172 0.00024722 0.00715653 atom 28 type 1 force = -0.00007786 -0.00004942 0.00684315 atom 29 type 1 force = -0.00018410 -0.00035557 -0.00097338 atom 30 type 1 force = -0.00024876 0.00071156 -0.00107355 atom 31 type 1 force = 0.00047718 -0.00032980 -0.00238090 atom 32 type 1 force = 0.00144975 -0.00002665 -0.00243720 atom 33 type 1 force = 0.00284895 -0.00005478 -0.00470424 atom 34 type 1 force = 0.00471207 -0.00102972 -0.00538799 atom 35 type 1 force = 0.00094874 -0.00194795 -0.00816714 atom 36 type 1 force = 0.00319042 0.00046919 -0.00273737 atom 37 type 1 force = -0.00009944 0.00022213 0.00740909 atom 38 type 1 force = -0.00002380 -0.00002175 0.00751703 atom 39 type 1 force = 0.00004466 -0.00020085 0.00683891 atom 40 type 1 force = -0.00021702 -0.00002098 0.00709184 atom 41 type 1 force = 0.00035563 0.00029593 -0.00078070 atom 42 type 1 force = -0.00036423 -0.00060531 -0.00059733 atom 43 type 1 force = 0.00030186 -0.00062124 -0.00343151 atom 44 type 1 force = 0.00013303 -0.00013386 -0.00271819 atom 45 type 1 force = 0.00123123 -0.00000263 -0.00380681 atom 46 type 1 force = 0.00079350 -0.00017271 -0.00559822 atom 47 type 1 force = 0.00263998 -0.00031737 -0.00671667 atom 48 type 1 force = 0.00374280 -0.00055456 -0.00497762 atom 49 type 2 force = -0.02348776 -0.00443234 -0.01447612 atom 50 type 2 force = 0.01199958 0.00806038 0.01395751 atom 51 type 3 force = -0.01098656 0.01243248 0.00289674 atom 52 type 3 force = -0.00343908 -0.00545002 -0.00137164 atom 53 type 3 force = -0.00119243 -0.00672643 0.00235927 atom 54 type 3 force = -0.01247853 0.00293982 0.00699997 Total force = 0.051740 Total SCF correction = 0.000199 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.641E-04 5.140E-04 total stress (Ry/bohr**3) (kbar) P= -35.15 -0.00029308 -0.00000276 -0.00002092 -43.11 -0.41 -3.08 -0.00000276 -0.00028392 0.00000333 -0.41 -41.77 0.49 -0.00002092 0.00000333 -0.00013977 -3.08 0.49 -20.56 number of scf cycles = 5 number of bfgs steps = 4 energy old = -4875.8578131287 Ry energy new = -4875.8609991328 Ry CASE: energy _new < energy _old new trust radius = 0.0502649765 bohr new conv_thr = 0.0000000023 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767152185 3.515290509 5.258075130 Ni 3.513500823 1.761568777 5.264443018 Ni 3.499455714 3.508465635 7.037436600 Ni 1.793804732 1.775476499 7.051714634 Ni 1.731816342 3.552767730 8.799213688 Ni 3.598275171 1.674038161 8.770105527 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764651212 7.036796961 5.265061613 Ni 3.514730763 5.273991100 5.262165709 Ni 3.514741606 7.041838538 7.012573573 Ni 1.766931865 5.268137817 7.015267837 Ni 1.747538499 7.025055157 8.719856590 Ni 3.533436049 5.304258854 8.705517028 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.276768157 3.517157167 5.265338902 Ni 7.042285714 1.761342897 5.262237446 Ni 7.070171865 3.516190474 7.003490361 Ni 5.275977763 1.751686658 6.986867266 Ni 5.340288482 3.544059489 8.639308704 Ni 7.045732376 1.736185605 8.684059121 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.273856197 7.033140038 5.255399765 Ni 7.040193728 5.275107776 5.257290064 Ni 7.042925164 7.031735538 6.985932162 Ni 5.270423215 5.267919707 6.982857034 Ni 5.310655536 6.999733182 8.691823156 Ni 7.025914196 5.295778445 8.709055482 N 4.555992405 2.589873548 10.592820871 N 3.275228892 3.191653561 10.963617528 H 5.332760315 3.277304728 10.572324887 H 4.876464473 1.842153330 11.214161577 H 3.372924396 3.814739738 11.778379072 H 2.674931165 2.381234973 11.169152009 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001172 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001166 negative rho (up, down): 6.659E-04 5.506E-04 total cpu time spent up to now is 4159.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 9.168E-04 7.732E-04 total cpu time spent up to now is 4181.7 secs total energy = -4875.86010183 Ry Harris-Foulkes estimate = -4875.86483923 Ry estimated scf accuracy < 0.01390588 Ry total magnetization = 30.43 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 6.6 negative rho (up, down): 8.618E-04 8.655E-04 total cpu time spent up to now is 4196.6 secs total energy = -4875.80479079 Ry Harris-Foulkes estimate = -4875.92765296 Ry estimated scf accuracy < 11.43565757 Ry total magnetization = 30.14 Bohr mag/cell absolute magnetization = 35.01 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 8.1 negative rho (up, down): 8.332E-04 8.443E-04 total cpu time spent up to now is 4212.1 secs total energy = -4875.85178443 Ry Harris-Foulkes estimate = -4875.87689795 Ry estimated scf accuracy < 1.74459726 Ry total magnetization = 30.30 Bohr mag/cell absolute magnetization = 35.16 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 6.6 negative rho (up, down): 8.195E-04 7.971E-04 total cpu time spent up to now is 4225.8 secs total energy = -4875.86351402 Ry Harris-Foulkes estimate = -4875.86548590 Ry estimated scf accuracy < 0.05763723 Ry total magnetization = 30.43 Bohr mag/cell absolute magnetization = 35.25 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 1.0 negative rho (up, down): 8.041E-04 7.569E-04 total cpu time spent up to now is 4233.1 secs total energy = -4875.86445544 Ry Harris-Foulkes estimate = -4875.86459080 Ry estimated scf accuracy < 0.00166655 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-07, avg # of iterations = 1.0 negative rho (up, down): 7.416E-04 6.512E-04 total cpu time spent up to now is 4240.2 secs total energy = -4875.86450730 Ry Harris-Foulkes estimate = -4875.86458995 Ry estimated scf accuracy < 0.00117432 Ry total magnetization = 30.43 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.0 negative rho (up, down): 7.220E-04 6.134E-04 total cpu time spent up to now is 4248.0 secs total energy = -4875.86450302 Ry Harris-Foulkes estimate = -4875.86461427 Ry estimated scf accuracy < 0.00201532 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 1.0 negative rho (up, down): 7.105E-04 5.902E-04 total cpu time spent up to now is 4255.2 secs total energy = -4875.86455358 Ry Harris-Foulkes estimate = -4875.86457109 Ry estimated scf accuracy < 0.00037458 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-08, avg # of iterations = 1.0 negative rho (up, down): 6.863E-04 5.506E-04 total cpu time spent up to now is 4262.4 secs total energy = -4875.86456144 Ry Harris-Foulkes estimate = -4875.86457322 Ry estimated scf accuracy < 0.00029360 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.94E-08, avg # of iterations = 1.0 negative rho (up, down): 6.800E-04 5.398E-04 total cpu time spent up to now is 4269.6 secs total energy = -4875.86455972 Ry Harris-Foulkes estimate = -4875.86458765 Ry estimated scf accuracy < 0.00047632 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.94E-08, avg # of iterations = 1.0 negative rho (up, down): 6.747E-04 5.311E-04 total cpu time spent up to now is 4276.7 secs total energy = -4875.86457333 Ry Harris-Foulkes estimate = -4875.86457712 Ry estimated scf accuracy < 0.00004444 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.00E-09, avg # of iterations = 1.4 negative rho (up, down): 6.706E-04 5.250E-04 total cpu time spent up to now is 4284.1 secs total energy = -4875.86456539 Ry Harris-Foulkes estimate = -4875.86458935 Ry estimated scf accuracy < 0.00075446 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.00E-09, avg # of iterations = 1.0 negative rho (up, down): 6.707E-04 5.242E-04 total cpu time spent up to now is 4291.2 secs total energy = -4875.86456861 Ry Harris-Foulkes estimate = -4875.86458865 Ry estimated scf accuracy < 0.00221894 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.00E-09, avg # of iterations = 1.0 negative rho (up, down): 6.699E-04 5.228E-04 total cpu time spent up to now is 4298.4 secs total energy = -4875.86457733 Ry Harris-Foulkes estimate = -4875.86458027 Ry estimated scf accuracy < 0.00004434 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 1.0 negative rho (up, down): 6.647E-04 5.158E-04 total cpu time spent up to now is 4305.7 secs total energy = -4875.86457310 Ry Harris-Foulkes estimate = -4875.86458718 Ry estimated scf accuracy < 0.00074737 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 1.0 negative rho (up, down): 6.636E-04 5.145E-04 total cpu time spent up to now is 4312.9 secs total energy = -4875.86458062 Ry Harris-Foulkes estimate = -4875.86458177 Ry estimated scf accuracy < 0.00002634 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 1.0 negative rho (up, down): 6.634E-04 5.141E-04 total cpu time spent up to now is 4320.1 secs total energy = -4875.86458069 Ry Harris-Foulkes estimate = -4875.86458177 Ry estimated scf accuracy < 0.00001103 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 1.1 negative rho (up, down): 6.623E-04 5.129E-04 total cpu time spent up to now is 4327.2 secs total energy = -4875.86458008 Ry Harris-Foulkes estimate = -4875.86458309 Ry estimated scf accuracy < 0.00006426 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 1.1 negative rho (up, down): 6.621E-04 5.126E-04 total cpu time spent up to now is 4334.4 secs total energy = -4875.86458160 Ry Harris-Foulkes estimate = -4875.86458197 Ry estimated scf accuracy < 0.00000530 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 negative rho (up, down): 6.619E-04 5.123E-04 total cpu time spent up to now is 4341.5 secs total energy = -4875.86458168 Ry Harris-Foulkes estimate = -4875.86458196 Ry estimated scf accuracy < 0.00000492 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.97E-10, avg # of iterations = 1.0 negative rho (up, down): 6.616E-04 5.123E-04 total cpu time spent up to now is 4348.8 secs total energy = -4875.86458169 Ry Harris-Foulkes estimate = -4875.86458218 Ry estimated scf accuracy < 0.00001005 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.97E-10, avg # of iterations = 1.0 negative rho (up, down): 6.617E-04 5.121E-04 total cpu time spent up to now is 4355.9 secs total energy = -4875.86458172 Ry Harris-Foulkes estimate = -4875.86458204 Ry estimated scf accuracy < 0.00000167 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.120E-04 total cpu time spent up to now is 4363.0 secs total energy = -4875.86458023 Ry Harris-Foulkes estimate = -4875.86458359 Ry estimated scf accuracy < 0.00040868 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.120E-04 total cpu time spent up to now is 4370.2 secs total energy = -4875.86458184 Ry Harris-Foulkes estimate = -4875.86458214 Ry estimated scf accuracy < 0.00000826 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.119E-04 total cpu time spent up to now is 4377.5 secs total energy = -4875.86458167 Ry Harris-Foulkes estimate = -4875.86458225 Ry estimated scf accuracy < 0.00002128 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4384.7 secs total energy = -4875.86458191 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000495 Ry total magnetization = 30.42 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.120E-04 total cpu time spent up to now is 4391.9 secs total energy = -4875.86458195 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000386 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4399.1 secs total energy = -4875.86458199 Ry Harris-Foulkes estimate = -4875.86458204 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4406.3 secs total energy = -4875.86458199 Ry Harris-Foulkes estimate = -4875.86458205 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.119E-04 total cpu time spent up to now is 4413.4 secs total energy = -4875.86458202 Ry Harris-Foulkes estimate = -4875.86458204 Ry estimated scf accuracy < 0.00000066 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4420.6 secs total energy = -4875.86458202 Ry Harris-Foulkes estimate = -4875.86458205 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.119E-04 total cpu time spent up to now is 4427.8 secs total energy = -4875.86458204 Ry Harris-Foulkes estimate = -4875.86458204 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 1.3 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4435.1 secs total energy = -4875.86458202 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000184 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4442.2 secs total energy = -4875.86458203 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000242 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4449.4 secs total energy = -4875.86458203 Ry Harris-Foulkes estimate = -4875.86458205 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4456.6 secs total energy = -4875.86458200 Ry Harris-Foulkes estimate = -4875.86458209 Ry estimated scf accuracy < 0.00000385 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4463.8 secs total energy = -4875.86458204 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000068 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4471.0 secs total energy = -4875.86458205 Ry Harris-Foulkes estimate = -4875.86458205 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4478.1 secs total energy = -4875.86458205 Ry Harris-Foulkes estimate = -4875.86458205 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4485.2 secs total energy = -4875.86458205 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4492.3 secs total energy = -4875.86458205 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4499.5 secs total energy = -4875.86458205 Ry Harris-Foulkes estimate = -4875.86458205 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4506.7 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4513.8 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4520.9 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4528.2 secs total energy = -4875.86458205 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4535.3 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4542.3 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4549.5 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4556.6 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4563.8 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4570.9 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4578.1 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4585.2 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4592.4 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4599.5 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4606.7 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4613.8 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.118E-04 total cpu time spent up to now is 4621.0 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4628.2 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4635.3 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4642.5 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4649.6 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4656.9 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4664.1 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458206 Ry estimated scf accuracy < 6.6E-09 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4671.3 secs total energy = -4875.86458207 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 8.0E-09 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4678.4 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4685.5 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4692.6 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4699.9 secs total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4707.0 secs total energy = -4875.86458207 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4714.1 secs total energy = -4875.86458207 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4721.2 secs total energy = -4875.86458207 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4728.7 secs total energy = -4875.86458207 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 8.5E-09 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4735.8 secs total energy = -4875.86458207 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4743.1 secs total energy = -4875.86458207 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4750.3 secs total energy = -4875.86458207 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 8.7E-09 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 total cpu time spent up to now is 4757.5 secs total energy = -4875.86458207 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.80E-13, avg # of iterations = 1.0 negative rho (up, down): 6.614E-04 5.118E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7180 constr: 0.0000 atom: 2 charge: 7.3479 magn: 0.7231 constr: 0.0000 atom: 3 charge: 7.3368 magn: 0.6590 constr: 0.0000 atom: 4 charge: 7.3367 magn: 0.6597 constr: 0.0000 atom: 5 charge: 7.3384 magn: 0.6184 constr: 0.0000 atom: 6 charge: 7.3380 magn: 0.6271 constr: 0.0000 atom: 7 charge: 7.3388 magn: 0.6282 constr: 0.0000 atom: 8 charge: 7.3381 magn: 0.6224 constr: 0.0000 atom: 9 charge: 7.3346 magn: 0.6658 constr: 0.0000 atom: 10 charge: 7.3339 magn: 0.6605 constr: 0.0000 atom: 11 charge: 7.3213 magn: 0.6975 constr: 0.0000 atom: 12 charge: 7.3101 magn: 0.6507 constr: 0.0000 atom: 13 charge: 7.3478 magn: 0.7241 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7210 constr: 0.0000 atom: 15 charge: 7.3369 magn: 0.6574 constr: 0.0000 atom: 16 charge: 7.3369 magn: 0.6558 constr: 0.0000 atom: 17 charge: 7.3379 magn: 0.6304 constr: 0.0000 atom: 18 charge: 7.3379 magn: 0.6261 constr: 0.0000 atom: 19 charge: 7.3383 magn: 0.6371 constr: 0.0000 atom: 20 charge: 7.3385 magn: 0.6255 constr: 0.0000 atom: 21 charge: 7.3351 magn: 0.6542 constr: 0.0000 atom: 22 charge: 7.3362 magn: 0.6483 constr: 0.0000 atom: 23 charge: 7.3438 magn: 0.7079 constr: 0.0000 atom: 24 charge: 7.3449 magn: 0.6985 constr: 0.0000 atom: 25 charge: 7.3478 magn: 0.7254 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7210 constr: 0.0000 atom: 27 charge: 7.3368 magn: 0.6606 constr: 0.0000 atom: 28 charge: 7.3369 magn: 0.6547 constr: 0.0000 atom: 29 charge: 7.3380 magn: 0.6304 constr: 0.0000 atom: 30 charge: 7.3378 magn: 0.6233 constr: 0.0000 atom: 31 charge: 7.3377 magn: 0.6199 constr: 0.0000 atom: 32 charge: 7.3382 magn: 0.6292 constr: 0.0000 atom: 33 charge: 7.3361 magn: 0.6559 constr: 0.0000 atom: 34 charge: 7.3351 magn: 0.6562 constr: 0.0000 atom: 35 charge: 7.3454 magn: 0.6120 constr: 0.0000 atom: 36 charge: 7.3435 magn: 0.6992 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7224 constr: 0.0000 atom: 38 charge: 7.3477 magn: 0.7260 constr: 0.0000 atom: 39 charge: 7.3370 magn: 0.6565 constr: 0.0000 atom: 40 charge: 7.3369 magn: 0.6581 constr: 0.0000 atom: 41 charge: 7.3376 magn: 0.6344 constr: 0.0000 atom: 42 charge: 7.3379 magn: 0.6269 constr: 0.0000 atom: 43 charge: 7.3389 magn: 0.6242 constr: 0.0000 atom: 44 charge: 7.3387 magn: 0.6344 constr: 0.0000 atom: 45 charge: 7.3395 magn: 0.6450 constr: 0.0000 atom: 46 charge: 7.3374 magn: 0.6483 constr: 0.0000 atom: 47 charge: 7.3421 magn: 0.7088 constr: 0.0000 atom: 48 charge: 7.3437 magn: 0.7141 constr: 0.0000 atom: 49 charge: 1.2290 magn: 0.0099 constr: 0.0000 atom: 50 charge: 1.2797 magn: 0.0005 constr: 0.0000 atom: 51 charge: 0.3973 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4515 magn: 0.0008 constr: 0.0000 atom: 53 charge: 0.4567 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.4645 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 4764.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0640 -14.1097 -8.2017 -7.5441 -6.3918 -6.2031 -5.4495 -4.1786 -3.5778 -3.5059 -3.4989 -3.4944 -3.3961 -2.8283 -2.8205 -2.8136 -2.7986 -2.6132 -2.2574 -2.2571 -2.2544 -2.2520 -2.0863 -2.0595 -2.0477 -2.0432 -2.0136 -2.0060 -2.0022 -1.9991 -1.9464 -1.9061 -1.9005 -1.8336 -1.6671 -1.6523 -1.6060 -1.5766 -1.5599 -1.5482 -1.4110 -1.3891 -1.3890 -1.3210 -1.2721 -1.2443 -1.2341 -1.2158 -1.2128 -1.2046 -1.1696 -1.1194 -1.1109 -1.1012 -1.0982 -1.0723 -0.9712 -0.8964 -0.8340 -0.8218 -0.8148 -0.7859 -0.7682 -0.7661 -0.7592 -0.7553 -0.6699 -0.6631 -0.6617 -0.6558 -0.6536 -0.6514 -0.6463 -0.6433 -0.6411 -0.6206 -0.5698 -0.5504 -0.5333 -0.5301 -0.5285 -0.5215 -0.5164 -0.5073 -0.4890 -0.4870 -0.4852 -0.4814 -0.4160 -0.2945 -0.2858 -0.2798 -0.2653 -0.2253 -0.2233 -0.2223 -0.2095 -0.1301 -0.1260 -0.1256 -0.1186 -0.0669 -0.0567 -0.0411 -0.0182 -0.0014 0.0342 0.0354 0.0366 0.0381 0.0417 0.0525 0.0633 0.0963 0.1171 0.1806 0.1819 0.1939 0.2005 0.2019 0.2173 0.2240 0.2267 0.2518 0.2621 0.2701 0.2725 0.2923 0.3001 0.3198 0.3368 0.4277 0.4337 0.4415 0.4427 0.4715 0.4770 0.5945 0.6170 0.6283 0.6352 0.6426 0.6982 0.7033 0.7130 0.7136 0.7163 0.7169 0.7379 0.7679 0.7832 0.7999 0.8324 0.8383 0.8397 0.8551 0.8568 0.8741 0.8975 0.9230 0.9280 0.9397 0.9415 0.9545 0.9618 0.9832 0.9864 0.9965 1.0012 1.0128 1.0143 1.0228 1.0233 1.0466 1.0648 1.0849 1.0948 1.0982 1.1180 1.1237 1.1357 1.1374 1.1432 1.1737 1.1853 1.1937 1.2063 1.2154 1.2249 1.2278 1.2409 1.2522 1.2674 1.2756 1.2820 1.2939 1.3016 1.3083 1.3903 1.3938 1.3991 1.4324 1.4497 1.4528 1.4552 1.4625 1.4630 1.4642 1.4680 1.4692 1.4698 1.6012 1.6172 1.6281 1.6363 1.6399 1.6443 1.6493 1.6564 1.6964 1.7202 1.7269 1.7650 1.7750 1.7862 1.7897 1.7982 1.8064 1.8142 1.8213 1.8273 1.8399 1.8602 1.8639 1.8711 1.8909 1.9391 1.9445 1.9488 1.9603 1.9650 1.9663 1.9689 1.9694 1.9774 2.0031 2.0110 2.0601 2.0617 2.0672 2.0711 2.0898 2.0917 2.1088 2.1285 2.1405 2.1546 2.1579 2.3702 2.3703 2.6717 2.6927 2.6985 2.7246 2.7775 2.7788 2.8085 2.8795 3.2272 3.3644 3.3701 3.3726 3.4278 3.5113 3.5293 3.5295 3.5654 3.7762 3.7963 3.8448 4.0422 4.2497 4.9755 5.3113 5.3276 5.3894 5.4764 5.4847 5.6819 5.9493 6.3789 6.5006 6.6067 6.8086 6.9208 6.9450 7.0085 7.0920 7.0976 7.1180 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0640 -14.1097 -8.2039 -7.5436 -6.2687 -5.9639 -5.1226 -4.9641 -4.1796 -3.9020 -3.4337 -3.2481 -3.2328 -2.9103 -2.6790 -2.6640 -2.6174 -2.6143 -2.4127 -2.4020 -2.3850 -2.2979 -2.1313 -2.1210 -2.0285 -2.0063 -1.9811 -1.8990 -1.8690 -1.8459 -1.7976 -1.7805 -1.7696 -1.7186 -1.6034 -1.5450 -1.5207 -1.4682 -1.4549 -1.4437 -1.4345 -1.4297 -1.4124 -1.3858 -1.3334 -1.2694 -1.2287 -1.2187 -1.2084 -1.1838 -1.1702 -1.1685 -1.1506 -1.1202 -1.1134 -1.0796 -1.0548 -1.0462 -1.0275 -1.0121 -1.0091 -1.0063 -0.9736 -0.9433 -0.9279 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1.4896 1.5043 1.5110 1.5167 1.5263 1.5399 1.5483 1.5891 1.6014 1.6073 1.6220 1.6281 1.6340 1.6379 1.6452 1.6764 1.6879 1.7011 1.7165 1.7212 1.7281 1.7388 1.7569 1.7870 1.7877 1.7935 1.7953 1.7985 1.8095 1.8179 1.8242 1.8361 1.8438 1.8486 1.8682 1.8739 1.8788 1.9020 1.9040 1.9081 1.9115 1.9135 1.9416 1.9501 1.9637 1.9714 1.9732 1.9847 1.9913 2.0044 2.0339 2.0658 2.0774 2.0878 2.1379 2.1493 2.1936 2.3828 2.3889 2.4325 2.4366 2.5646 2.5744 2.6104 2.6320 2.6903 2.8273 3.0655 3.6020 3.6306 3.7856 3.8106 3.8726 3.9319 4.0722 4.2887 4.8000 4.8696 4.9070 5.1792 5.2089 5.2246 5.2496 5.3661 5.4248 5.6364 5.8447 6.0582 6.2679 6.3628 6.6360 6.7253 6.8312 6.9078 7.0218 7.1377 7.2135 7.2734 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0638 -14.1107 -8.2049 -7.5423 -6.2357 -5.6334 -4.8100 -4.6584 -4.6485 -3.9493 -3.9010 -3.7887 -3.6865 -3.3309 -3.1740 -2.8282 -2.7416 -2.4567 -2.2080 -2.1004 -2.0973 -1.8745 -1.8538 -1.8452 -1.8403 -1.8378 -1.8317 -1.7856 -1.7252 -1.7209 -1.7076 -1.6958 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0.9156 0.9180 0.9234 0.9374 0.9463 0.9670 1.0030 1.0091 1.0267 1.0406 1.0521 1.0763 1.1054 1.1161 1.1273 1.1328 1.1813 1.1872 1.2021 1.2061 1.2337 1.2551 1.2650 1.2689 1.2849 1.2927 1.3078 1.3146 1.3305 1.3387 1.3450 1.3491 1.3542 1.3897 1.4099 1.4267 1.4353 1.4460 1.4805 1.4895 1.5024 1.5088 1.5146 1.5237 1.5542 1.5654 1.5703 1.5806 1.5857 1.5922 1.6042 1.6101 1.6188 1.6486 1.6757 1.6798 1.7123 1.7250 1.7341 1.7553 1.7762 1.8086 1.8242 1.8302 1.8479 1.8506 1.8689 1.8736 1.8770 1.8787 1.8926 1.8962 1.9014 1.9043 1.9082 1.9411 1.9525 1.9591 1.9734 1.9792 1.9821 1.9846 1.9872 1.9901 1.9940 1.9957 1.9998 2.0026 2.0045 2.0116 2.0443 2.0716 2.0905 2.0977 2.1160 2.5714 2.6041 2.7148 2.7246 2.8005 3.0799 3.3475 3.4018 3.8241 3.8272 3.9436 4.0275 4.1187 4.1359 4.3542 4.3811 4.4380 4.4959 4.5247 4.6569 4.7252 4.7506 5.2256 5.3743 5.5485 5.6884 5.7313 5.7552 5.7716 6.0551 6.1847 6.2014 6.2532 6.3457 6.5402 6.6018 6.6512 6.7860 6.9700 7.0189 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0639 -14.1107 -8.2030 -7.5429 -6.2519 -5.9659 -5.1253 -4.9674 -4.1884 -3.9056 -3.4323 -3.2474 -3.2346 -2.9116 -2.6790 -2.6632 -2.6162 -2.6147 -2.4133 -2.4019 -2.3873 -2.2983 -2.1323 -2.1191 -2.0266 -2.0043 -1.9796 -1.8987 -1.8709 -1.8458 -1.8001 -1.7797 -1.7695 -1.7250 -1.5960 -1.5422 -1.5138 -1.4666 -1.4566 -1.4467 -1.4335 -1.4306 -1.4113 -1.3831 -1.3330 -1.2722 -1.2350 -1.2212 -1.1992 -1.1802 -1.1704 -1.1642 -1.1516 -1.1180 -1.1129 -1.0874 -1.0592 -1.0467 -1.0223 -1.0109 -1.0063 -1.0026 -0.9740 -0.9385 -0.9343 -0.9005 -0.8281 -0.7360 -0.7265 -0.6719 -0.6579 -0.6457 -0.6420 -0.6177 -0.6142 -0.6059 -0.5953 -0.5817 -0.5756 -0.5309 -0.4426 -0.4276 -0.4172 -0.4130 -0.3976 -0.3445 -0.3413 -0.3348 -0.2872 -0.2820 -0.2474 -0.2428 -0.2304 -0.2264 -0.1922 -0.1883 -0.1699 -0.1644 -0.1234 -0.0864 -0.0773 -0.0300 0.0198 0.0339 0.0405 0.0529 0.0577 0.0653 0.0698 0.0789 0.0881 0.0948 0.1356 0.1650 0.1694 0.1970 0.2059 0.2145 0.2189 0.2446 0.2502 0.2555 0.2642 0.2676 0.2741 0.2949 0.3137 0.3252 0.3639 0.3788 0.3844 0.3969 0.4016 0.4069 0.4109 0.4276 0.4414 0.4459 0.4686 0.5533 0.5670 0.5763 0.5822 0.5998 0.6081 0.6093 0.6174 0.6249 0.6412 0.6541 0.6585 0.6728 0.6890 0.6992 0.7445 0.8256 0.8342 0.8495 0.8520 0.8703 0.8912 0.8980 0.9043 0.9079 0.9172 0.9219 0.9276 0.9529 0.9974 1.0173 1.0409 1.0472 1.0619 1.0770 1.0948 1.1116 1.1393 1.1488 1.1653 1.1699 1.1811 1.2095 1.2260 1.2372 1.2513 1.2749 1.2834 1.3060 1.3194 1.3474 1.3658 1.3794 1.3862 1.3943 1.4045 1.4129 1.4246 1.4266 1.4421 1.4440 1.4633 1.4719 1.4953 1.5021 1.5117 1.5210 1.5260 1.5402 1.5478 1.5908 1.6028 1.6036 1.6212 1.6296 1.6328 1.6391 1.6494 1.6669 1.6811 1.6988 1.7164 1.7183 1.7275 1.7457 1.7565 1.7851 1.7880 1.7923 1.7982 1.8008 1.8100 1.8170 1.8279 1.8372 1.8411 1.8472 1.8601 1.8750 1.8787 1.9004 1.9042 1.9072 1.9116 1.9151 1.9401 1.9504 1.9637 1.9673 1.9740 1.9777 1.9886 2.0121 2.0349 2.0668 2.0755 2.0896 2.1387 2.1467 2.1939 2.3835 2.3914 2.4318 2.4376 2.5601 2.5775 2.5988 2.6255 2.6738 2.8399 3.0654 3.5979 3.6309 3.7513 3.8093 3.8415 3.9476 4.0811 4.2668 4.8214 4.8700 4.8940 5.1203 5.1986 5.2206 5.2367 5.4003 5.4636 5.6831 5.8623 6.1174 6.2899 6.3708 6.6421 6.7315 6.8457 6.8771 7.1233 7.1781 7.2810 7.3301 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0638 -14.1106 -8.2048 -7.5422 -6.2366 -5.6324 -4.8072 -4.6618 -4.6466 -3.9653 -3.8974 -3.7850 -3.6654 -3.3503 -3.1866 -2.8093 -2.7241 -2.4728 -2.2232 -2.1045 -2.0963 -1.8730 -1.8514 -1.8452 -1.8422 -1.8378 -1.8094 -1.7945 -1.7330 -1.7237 -1.7040 -1.6948 -1.6832 -1.6502 -1.4967 -1.4848 -1.4669 -1.4450 -1.4127 -1.4117 -1.4035 -1.3633 -1.3481 -1.3281 -1.3212 -1.3067 -1.2943 -1.2873 -1.2827 -1.2731 -1.2670 -1.2330 -1.2177 -1.2157 -1.2031 -1.1998 -1.1759 -1.1185 -1.0724 -1.0653 -1.0422 -1.0158 -1.0071 -0.9168 -0.9136 -0.8671 -0.8652 -0.8264 -0.8050 -0.7844 -0.7427 -0.7299 -0.7265 -0.6575 -0.6540 -0.6338 -0.6156 -0.6007 -0.5798 -0.4563 -0.4448 -0.4320 -0.4239 -0.4205 -0.4062 -0.3980 -0.3623 -0.3482 -0.3158 -0.3067 -0.3030 -0.2667 -0.2654 -0.2597 -0.1169 -0.1140 -0.1020 -0.0503 -0.0297 -0.0044 0.0041 0.0096 0.0191 0.0364 0.0401 0.0464 0.0574 0.0778 0.0890 0.0952 0.1022 0.1055 0.1265 0.1386 0.1907 0.2042 0.2078 0.2173 0.2344 0.2686 0.2793 0.2822 0.2887 0.3012 0.3191 0.3276 0.3340 0.3389 0.3458 0.3493 0.3628 0.3649 0.4073 0.4187 0.4267 0.4330 0.4381 0.4417 0.4454 0.4557 0.5262 0.5328 0.5481 0.5557 0.5744 0.6005 0.6126 0.6319 0.6647 0.6717 0.6742 0.6845 0.6956 0.7100 0.7193 0.7244 0.7461 0.7933 0.8230 0.8358 0.8576 0.8720 0.8756 0.9043 0.9094 0.9154 0.9196 0.9320 0.9420 0.9455 0.9661 1.0071 1.0186 1.0287 1.0356 1.0524 1.0894 1.1010 1.1156 1.1245 1.1478 1.1808 1.1946 1.2016 1.2060 1.2233 1.2514 1.2608 1.2794 1.2843 1.2934 1.3048 1.3157 1.3246 1.3383 1.3435 1.3518 1.3569 1.3840 1.4024 1.4219 1.4306 1.4422 1.4794 1.4952 1.4988 1.5121 1.5209 1.5344 1.5490 1.5669 1.5727 1.5825 1.5884 1.5922 1.6051 1.6123 1.6215 1.6288 1.6491 1.6800 1.7184 1.7329 1.7415 1.7541 1.7887 1.8053 1.8234 1.8255 1.8465 1.8525 1.8693 1.8730 1.8760 1.8881 1.8930 1.8969 1.8990 1.9060 1.9160 1.9254 1.9527 1.9626 1.9696 1.9800 1.9816 1.9849 1.9876 1.9910 1.9942 1.9968 2.0001 2.0035 2.0082 2.0113 2.0426 2.0693 2.0745 2.0976 2.1022 2.5581 2.6282 2.7042 2.7213 2.8188 3.0423 3.3325 3.3896 3.8273 3.8282 3.9474 4.0656 4.1279 4.1533 4.3228 4.3602 4.3884 4.4864 4.5231 4.6817 4.7257 4.7937 5.2596 5.4673 5.5975 5.6855 5.7311 5.7473 5.7896 6.0496 6.1564 6.2021 6.2092 6.2940 6.4750 6.6211 6.6441 6.6997 7.0175 7.0370 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0532 -14.0980 -8.1993 -7.5326 -6.4309 -6.2111 -5.4959 -4.2060 -3.5702 -3.5140 -3.5074 -3.5026 -3.3699 -2.8075 -2.7983 -2.7908 -2.7729 -2.5405 -1.9052 -1.9035 -1.8988 -1.8974 -1.8615 -1.8313 -1.7937 -1.7881 -1.7671 -1.7402 -1.7375 -1.7270 -1.7262 -1.6784 -1.6745 -1.6713 -1.4147 -1.2526 -1.2491 -1.0999 -1.0614 -1.0612 -1.0212 -1.0044 -1.0031 -0.9805 -0.9133 -0.9098 -0.8844 -0.8185 -0.7476 -0.7241 -0.7103 -0.6877 -0.6801 -0.6661 -0.6591 -0.6091 -0.5895 -0.4496 -0.4347 -0.4170 -0.3949 -0.2950 -0.1602 -0.1576 -0.1504 -0.1482 -0.1298 -0.1240 -0.1200 -0.1172 -0.0905 -0.0713 -0.0459 -0.0422 -0.0400 -0.0365 -0.0133 0.0012 0.0130 0.0319 0.0467 0.0481 0.0520 0.0597 0.0633 0.0643 0.0646 0.0754 0.2211 0.2258 0.2302 0.2393 0.2518 0.2701 0.2751 0.2759 0.2845 0.4118 0.4153 0.4258 0.4307 0.5098 0.5247 0.5455 0.5643 0.5698 0.5718 0.5822 0.5864 0.6043 0.6316 0.6441 0.6523 0.6933 0.7594 0.7750 0.7938 0.8106 0.8151 0.8185 0.8236 0.8644 0.8709 0.8753 0.8836 0.8962 0.9011 0.9060 0.9133 0.9173 0.9272 1.0214 1.0386 1.0539 1.0666 1.0839 1.0908 1.0963 1.0972 1.1967 1.1982 1.2216 1.3088 1.3453 1.3680 1.3839 1.4060 1.4289 1.4341 1.4353 1.4357 1.4359 1.4398 1.4920 1.5043 1.5173 1.5233 1.5241 1.5263 1.5271 1.5307 1.5442 1.5777 1.5841 1.5948 1.5958 1.6110 1.6315 1.6473 1.6602 1.6607 1.6798 1.7068 1.7307 1.7342 1.7369 1.7400 1.7437 1.7445 1.7648 1.7883 1.7933 1.8025 1.8122 1.8398 1.8425 1.8476 1.8509 1.8634 1.8713 1.8795 1.8951 1.9045 1.9299 1.9340 1.9370 1.9387 1.9436 1.9616 2.0012 2.0087 2.0771 2.0874 2.1040 2.1237 2.1781 2.1886 2.1980 2.2047 2.2074 2.2104 2.2115 2.2134 2.2179 2.2262 2.2329 2.2721 2.2809 2.2840 2.3089 2.3570 2.3739 2.3964 2.5004 2.5425 2.5505 2.5583 2.5624 2.5815 2.5907 2.5966 2.6034 2.6064 2.6120 2.6150 2.6203 2.6236 2.6245 2.6433 2.6679 2.6713 2.7145 2.7218 2.7219 2.7371 2.7381 2.7487 2.7545 2.8545 2.8591 2.8635 2.8677 2.8739 2.8908 2.8921 2.8958 2.9262 2.9475 3.0495 3.0601 3.0856 3.1167 3.1882 3.2120 3.2410 3.2629 3.2817 3.3269 3.4869 3.7726 3.7811 3.7883 3.8487 4.0122 4.0137 4.0148 4.0268 4.2050 4.2292 4.2388 4.2824 4.4122 5.0215 5.4831 5.4973 5.5537 5.5979 5.6415 5.8253 6.0157 6.4550 6.5228 6.6885 6.8910 6.9941 7.0140 7.0684 7.2319 7.2390 7.3004 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0532 -14.0980 -8.2016 -7.5321 -6.2678 -6.0099 -5.1679 -5.0089 -4.2115 -3.9185 -3.4038 -3.2403 -3.2206 -2.8957 -2.6141 -2.5966 -2.5324 -2.5280 -2.3179 -2.1978 -2.1886 -2.1405 -1.8333 -1.7958 -1.7895 -1.7652 -1.6976 -1.6764 -1.5757 -1.5528 -1.5229 -1.4906 -1.4235 -1.3622 -1.2678 -1.2131 -1.0899 -1.0706 -1.0448 -1.0350 -1.0224 -0.9577 -0.9196 -0.9084 -0.8998 -0.8914 -0.8843 -0.8260 -0.7258 -0.6937 -0.6619 -0.6533 -0.6483 -0.6248 -0.6152 -0.6137 -0.5850 -0.5829 -0.5748 -0.5681 -0.5551 -0.5304 -0.5028 -0.4608 -0.3686 -0.3398 -0.2375 -0.2166 -0.2147 -0.1961 -0.1864 -0.1331 -0.1154 -0.1127 -0.0953 -0.0780 -0.0649 -0.0605 -0.0331 0.0379 0.1222 0.1381 0.1422 0.1710 0.1735 0.1801 0.1889 0.1964 0.2413 0.2585 0.2669 0.2850 0.2875 0.2924 0.3022 0.3045 0.4171 0.4233 0.4367 0.4682 0.5446 0.5516 0.5732 0.5976 0.6050 0.6083 0.6333 0.6362 0.6389 0.6428 0.6451 0.6662 0.6925 0.7579 0.7663 0.7727 0.7769 0.8040 0.8186 0.8302 0.8471 0.8559 0.8620 0.8660 0.8835 0.9055 0.9110 0.9320 0.9576 0.9807 1.0054 1.0086 1.0449 1.0524 1.0621 1.0713 1.0838 1.1045 1.1750 1.1823 1.1943 1.2042 1.2152 1.2254 1.2391 1.2496 1.2550 1.2698 1.2867 1.2965 1.2984 1.3118 1.3239 1.3566 1.3635 1.4354 1.4458 1.4542 1.4650 1.4730 1.5088 1.5158 1.5244 1.5300 1.5324 1.5497 1.5890 1.6179 1.6345 1.6493 1.6630 1.6641 1.6777 1.6978 1.7071 1.7275 1.7517 1.7792 1.7994 1.8066 1.8135 1.8339 1.8598 1.8767 1.8926 1.9012 1.9297 1.9374 1.9535 1.9569 1.9816 1.9933 2.0128 2.0422 2.0510 2.0818 2.0859 2.0916 2.0986 2.1266 2.1412 2.1589 2.1662 2.1984 2.2039 2.2137 2.2174 2.2261 2.2635 2.2694 2.2760 2.2831 2.2900 2.2945 2.3031 2.3090 2.3335 2.3536 2.3739 2.4058 2.4238 2.4301 2.4356 2.4400 2.4600 2.4689 2.4776 2.4845 2.4916 2.4959 2.5009 2.5239 2.5248 2.5319 2.5518 2.5637 2.5902 2.6052 2.6301 2.6407 2.6452 2.6569 2.6637 2.6693 2.6714 2.6851 2.7110 2.7195 2.7290 2.7407 2.7522 2.7574 2.7607 2.8140 2.8617 2.8782 2.8891 2.9499 2.9959 3.0042 3.0070 3.0178 3.0312 3.0981 3.1373 3.1470 3.1943 3.2423 3.3288 3.5340 3.8814 3.9222 4.0870 4.1226 4.1840 4.2079 4.3491 4.6562 4.9236 5.0613 5.1161 5.3528 5.4129 5.5219 5.5547 5.5768 5.6154 5.7849 6.0380 6.1635 6.2948 6.4764 6.7302 6.8305 6.9145 6.9906 7.1178 7.2456 7.2908 7.3034 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0531 -14.0990 -8.2026 -7.5308 -6.2296 -5.6817 -4.8509 -4.6972 -4.6872 -3.9609 -3.9190 -3.7996 -3.6848 -3.3029 -3.1178 -2.7807 -2.6822 -2.2715 -2.0926 -1.9246 -1.9188 -1.6890 -1.5695 -1.5031 -1.5005 -1.4823 -1.4750 -1.4661 -1.4633 -1.4528 -1.4311 -1.3859 -1.3583 -1.3525 -1.2541 -1.0703 -1.0662 -1.0428 -1.0230 -1.0151 -1.0127 -0.9452 -0.9183 -0.8906 -0.8893 -0.8818 -0.8390 -0.8247 -0.8051 -0.7949 -0.7922 -0.7729 -0.7397 -0.7227 -0.7170 -0.6678 -0.6562 -0.6461 -0.5773 -0.5624 -0.5478 -0.4763 -0.4738 -0.4713 -0.4687 -0.4431 -0.4229 -0.3966 -0.3298 -0.3164 -0.1968 -0.1938 -0.1609 -0.1518 -0.1427 -0.1159 -0.1099 -0.0891 -0.0536 -0.0392 0.0310 0.0453 0.0658 0.0734 0.1226 0.1431 0.1805 0.1966 0.2714 0.2853 0.2939 0.3033 0.3260 0.3269 0.4468 0.4644 0.4785 0.5000 0.5051 0.5364 0.5389 0.5495 0.5572 0.5765 0.5881 0.6075 0.6149 0.6228 0.6313 0.6378 0.6505 0.6554 0.6779 0.6945 0.7331 0.7392 0.7478 0.8163 0.8635 0.8768 0.8976 0.9011 0.9188 0.9261 0.9285 0.9464 0.9610 0.9666 0.9931 1.0079 1.0141 1.0168 1.0214 1.0457 1.0532 1.0746 1.0821 1.0897 1.0914 1.0961 1.1555 1.1690 1.1956 1.2124 1.2238 1.2328 1.2483 1.2557 1.2669 1.2844 1.2902 1.2981 1.3195 1.3391 1.3466 1.3536 1.3755 1.4096 1.4627 1.4809 1.4882 1.4991 1.5085 1.5406 1.5462 1.5578 1.5807 1.5921 1.5951 1.5957 1.6088 1.6440 1.6674 1.6858 1.6920 1.7085 1.7143 1.7552 1.7659 1.7732 1.7766 1.8141 1.8180 1.8244 1.8296 1.8556 1.9003 1.9087 1.9207 1.9322 1.9564 1.9735 1.9939 2.0076 2.0121 2.0140 2.0322 2.0402 2.0516 2.0739 2.0850 2.1051 2.1264 2.1289 2.1381 2.1659 2.1774 2.1957 2.2220 2.2382 2.2464 2.2545 2.2578 2.2596 2.2882 2.2926 2.2962 2.3012 2.3154 2.3484 2.3753 2.3849 2.3987 2.4293 2.4614 2.4757 2.4905 2.5119 2.5457 2.5577 2.5670 2.5853 2.5958 2.6031 2.6055 2.6167 2.6189 2.6241 2.6299 2.6311 2.6567 2.7041 2.7204 2.7270 2.7329 2.7349 2.7422 2.7486 2.7543 2.7573 2.7580 2.7645 2.7780 2.7834 2.7991 2.8185 2.8240 2.8649 2.8826 2.8842 3.0901 3.1185 3.2034 3.2542 3.2724 3.4598 3.7940 3.8453 4.2347 4.2824 4.2867 4.3280 4.5152 4.5341 4.5725 4.7084 4.7323 4.7561 4.7710 4.8767 4.9850 5.0124 5.3352 5.5227 5.6792 5.9187 5.9618 5.9771 6.0028 6.1696 6.2918 6.4185 6.4698 6.4868 6.6208 6.6772 6.8546 6.9548 7.0748 7.1655 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0531 -14.0990 -8.2006 -7.5313 -6.2502 -6.0118 -5.1706 -5.0124 -4.2200 -3.9228 -3.4031 -3.2394 -3.2230 -2.8964 -2.6133 -2.5958 -2.5316 -2.5285 -2.3211 -2.1979 -2.1874 -2.1413 -1.8264 -1.7954 -1.7893 -1.7640 -1.6976 -1.6817 -1.5746 -1.5531 -1.5325 -1.4925 -1.4116 -1.3617 -1.2547 -1.2152 -1.0926 -1.0694 -1.0408 -1.0370 -1.0224 -0.9577 -0.9204 -0.9085 -0.9018 -0.8907 -0.8851 -0.8243 -0.7260 -0.6922 -0.6635 -0.6540 -0.6439 -0.6249 -0.6163 -0.6135 -0.5863 -0.5810 -0.5784 -0.5652 -0.5543 -0.5301 -0.5073 -0.4655 -0.3713 -0.3409 -0.2347 -0.2187 -0.2131 -0.1956 -0.1867 -0.1349 -0.1175 -0.1101 -0.0905 -0.0822 -0.0624 -0.0608 -0.0355 0.0395 0.1228 0.1388 0.1432 0.1713 0.1731 0.1844 0.1873 0.1935 0.2422 0.2617 0.2644 0.2839 0.2878 0.2937 0.3000 0.3052 0.4149 0.4231 0.4344 0.4724 0.5412 0.5523 0.5735 0.5966 0.6049 0.6093 0.6293 0.6324 0.6373 0.6463 0.6563 0.6672 0.7063 0.7490 0.7548 0.7740 0.7785 0.8064 0.8189 0.8259 0.8513 0.8526 0.8606 0.8633 0.8805 0.9057 0.9081 0.9288 0.9565 0.9803 1.0060 1.0102 1.0457 1.0549 1.0625 1.0725 1.0936 1.1051 1.1739 1.1820 1.1941 1.2101 1.2198 1.2267 1.2319 1.2454 1.2522 1.2661 1.2810 1.2911 1.3011 1.3152 1.3234 1.3523 1.3670 1.4293 1.4478 1.4506 1.4584 1.4875 1.4993 1.5145 1.5226 1.5242 1.5322 1.5615 1.5864 1.6096 1.6351 1.6489 1.6617 1.6653 1.6785 1.6903 1.7036 1.7253 1.7529 1.7720 1.7956 1.8093 1.8194 1.8278 1.8582 1.8651 1.8926 1.9113 1.9236 1.9427 1.9537 1.9598 1.9820 1.9957 2.0112 2.0403 2.0524 2.0828 2.0871 2.0915 2.1008 2.1245 2.1486 2.1590 2.1664 2.1951 2.2008 2.2081 2.2204 2.2318 2.2658 2.2691 2.2777 2.2843 2.2892 2.2951 2.3049 2.3075 2.3263 2.3538 2.3641 2.4091 2.4246 2.4305 2.4344 2.4417 2.4627 2.4678 2.4749 2.4823 2.4906 2.4962 2.5101 2.5208 2.5234 2.5294 2.5568 2.5634 2.5931 2.6008 2.6288 2.6395 2.6507 2.6535 2.6620 2.6693 2.6734 2.6812 2.7086 2.7161 2.7292 2.7432 2.7517 2.7580 2.7610 2.8044 2.8686 2.8728 2.8915 2.9483 2.9958 3.0044 3.0093 3.0169 3.0305 3.0893 3.1386 3.1435 3.1771 3.2391 3.3408 3.5328 3.8794 3.9162 4.0731 4.1121 4.1413 4.2235 4.3643 4.6413 4.9427 5.0659 5.1050 5.2935 5.4232 5.5203 5.5575 5.5667 5.6803 5.8738 6.0437 6.2145 6.3099 6.4828 6.7227 6.8305 6.8948 6.9715 7.2208 7.2802 7.3234 7.3670 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0531 -14.0989 -8.2025 -7.5307 -6.2305 -5.6806 -4.8479 -4.7004 -4.6858 -3.9790 -3.9149 -3.7949 -3.6619 -3.3216 -3.1376 -2.7594 -2.6561 -2.2970 -2.1143 -1.9276 -1.9202 -1.6091 -1.5867 -1.5408 -1.4998 -1.4981 -1.4829 -1.4663 -1.4638 -1.4541 -1.4285 -1.3858 -1.3608 -1.3566 -1.1782 -1.0689 -1.0665 -1.0426 -1.0183 -1.0137 -1.0053 -0.9550 -0.9273 -0.8911 -0.8895 -0.8821 -0.8780 -0.8264 -0.8025 -0.7954 -0.7929 -0.7805 -0.7547 -0.7243 -0.7129 -0.6715 -0.6602 -0.6154 -0.5769 -0.5686 -0.5469 -0.4806 -0.4725 -0.4694 -0.4675 -0.4435 -0.4147 -0.3971 -0.3402 -0.3141 -0.2108 -0.1983 -0.1573 -0.1479 -0.1438 -0.1189 -0.1104 -0.0603 -0.0542 -0.0394 0.0354 0.0451 0.0586 0.0808 0.0985 0.1449 0.1777 0.2017 0.2721 0.2822 0.2895 0.3037 0.3258 0.3272 0.4530 0.4593 0.4813 0.4990 0.5050 0.5384 0.5416 0.5479 0.5533 0.5764 0.5924 0.6057 0.6154 0.6207 0.6295 0.6401 0.6524 0.6577 0.6800 0.6905 0.7291 0.7393 0.7478 0.8047 0.8647 0.8777 0.8955 0.9025 0.9069 0.9244 0.9298 0.9470 0.9641 0.9693 1.0054 1.0118 1.0144 1.0172 1.0360 1.0468 1.0697 1.0748 1.0797 1.0845 1.0954 1.0994 1.1528 1.1648 1.1900 1.1966 1.2221 1.2313 1.2464 1.2550 1.2594 1.2841 1.2901 1.3030 1.3228 1.3325 1.3508 1.3539 1.3914 1.4133 1.4679 1.4822 1.4914 1.4986 1.5128 1.5372 1.5451 1.5610 1.5753 1.5896 1.5955 1.5973 1.6039 1.6407 1.6765 1.6859 1.6914 1.7069 1.7281 1.7517 1.7669 1.7723 1.7845 1.8162 1.8219 1.8248 1.8365 1.8439 1.8929 1.9039 1.9215 1.9335 1.9666 1.9734 1.9907 2.0032 2.0096 2.0169 2.0309 2.0384 2.0536 2.0648 2.0796 2.1014 2.1224 2.1282 2.1463 2.1634 2.1870 2.2100 2.2257 2.2424 2.2454 2.2513 2.2559 2.2654 2.2734 2.2924 2.2951 2.3058 2.3135 2.3481 2.3599 2.3878 2.4045 2.4166 2.4663 2.4753 2.4914 2.5248 2.5462 2.5590 2.5759 2.5859 2.5932 2.6005 2.6092 2.6170 2.6210 2.6226 2.6269 2.6323 2.6556 2.7071 2.7199 2.7278 2.7319 2.7366 2.7418 2.7457 2.7545 2.7566 2.7605 2.7631 2.7764 2.7814 2.7960 2.8031 2.8201 2.8641 2.8697 2.8845 3.0971 3.1176 3.2226 3.2479 3.2702 3.4228 3.7801 3.8340 4.2466 4.2809 4.2847 4.3800 4.4872 4.5269 4.5775 4.6668 4.7137 4.7544 4.7685 4.9122 4.9889 5.0393 5.3699 5.6099 5.7100 5.9194 5.9668 5.9782 6.0142 6.1608 6.2375 6.3635 6.4663 6.4753 6.5836 6.6600 6.8486 6.8784 7.1177 7.2161 the Fermi energy is 2.5508 ev ! total energy = -4875.86458206 Ry Harris-Foulkes estimate = -4875.86458207 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69985.03873339 Ry hartree contribution = 35533.50833145 Ry xc contribution = -2021.81426478 Ry ewald contribution = 31599.76493583 Ry Dispersion Correction = -2.22230384 Ry smearing contrib. (-TS) = -0.06254732 Ry total magnetization = 30.41 Bohr mag/cell absolute magnetization = 35.23 Bohr mag/cell convergence has been achieved in 79 iterations negative rho (up, down): 6.614E-04 5.118E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00014082 0.00026407 0.00754421 atom 2 type 1 force = -0.00015543 -0.00009578 0.00749620 atom 3 type 1 force = -0.00030290 0.00001381 0.00717371 atom 4 type 1 force = 0.00007084 -0.00026868 0.00760385 atom 5 type 1 force = 0.00063169 -0.00051907 -0.00286683 atom 6 type 1 force = -0.00016664 -0.00047823 -0.00196130 atom 7 type 1 force = 0.00037110 0.00020365 -0.00282276 atom 8 type 1 force = 0.00075488 0.00006257 -0.00262726 atom 9 type 1 force = 0.00242373 0.00115224 -0.00531300 atom 10 type 1 force = 0.00142258 -0.00160237 -0.00619428 atom 11 type 1 force = 0.00493261 -0.00363203 -0.00874758 atom 12 type 1 force = 0.00431996 0.00271104 -0.00713379 atom 13 type 1 force = -0.00001894 -0.00006834 0.00756867 atom 14 type 1 force = 0.00018244 -0.00004363 0.00744224 atom 15 type 1 force = 0.00000559 0.00002332 0.00732808 atom 16 type 1 force = 0.00029207 0.00021834 0.00680179 atom 17 type 1 force = -0.00035143 -0.00041731 -0.00165325 atom 18 type 1 force = 0.00055581 -0.00008607 -0.00169914 atom 19 type 1 force = -0.00002976 0.00046513 -0.00291517 atom 20 type 1 force = -0.00016092 -0.00046338 -0.00340680 atom 21 type 1 force = 0.00137275 -0.00086972 -0.00611607 atom 22 type 1 force = -0.00000698 0.00090250 -0.00426686 atom 23 type 1 force = 0.00182567 0.00079762 -0.00439496 atom 24 type 1 force = 0.00041815 0.00047532 -0.00591540 atom 25 type 1 force = -0.00001517 -0.00007483 0.00759532 atom 26 type 1 force = 0.00026379 -0.00014662 0.00751850 atom 27 type 1 force = 0.00028869 0.00025527 0.00712915 atom 28 type 1 force = -0.00007545 -0.00005844 0.00683589 atom 29 type 1 force = -0.00022629 -0.00038366 -0.00161962 atom 30 type 1 force = -0.00020889 0.00077120 -0.00156397 atom 31 type 1 force = 0.00045034 -0.00049340 -0.00284497 atom 32 type 1 force = 0.00148974 -0.00008724 -0.00287297 atom 33 type 1 force = 0.00228932 -0.00011494 -0.00444064 atom 34 type 1 force = 0.00414745 -0.00064551 -0.00488662 atom 35 type 1 force = 0.00005861 -0.00159886 -0.00738135 atom 36 type 1 force = 0.00168840 0.00037483 -0.00314622 atom 37 type 1 force = -0.00010591 0.00021278 0.00743993 atom 38 type 1 force = -0.00001581 -0.00001548 0.00754236 atom 39 type 1 force = 0.00005450 -0.00021597 0.00679279 atom 40 type 1 force = -0.00022683 -0.00001400 0.00706420 atom 41 type 1 force = 0.00041742 0.00031857 -0.00139886 atom 42 type 1 force = -0.00036974 -0.00076095 -0.00128537 atom 43 type 1 force = 0.00053557 -0.00039186 -0.00351304 atom 44 type 1 force = 0.00022158 -0.00012610 -0.00289011 atom 45 type 1 force = 0.00153731 0.00009784 -0.00332836 atom 46 type 1 force = 0.00136414 -0.00000419 -0.00452934 atom 47 type 1 force = 0.00256429 -0.00029124 -0.00604042 atom 48 type 1 force = 0.00344412 -0.00109785 -0.00509758 atom 49 type 2 force = -0.03244763 -0.00854036 -0.01876519 atom 50 type 2 force = 0.00749181 -0.00246686 0.01473753 atom 51 type 3 force = -0.00021804 0.02026912 0.00234685 atom 52 type 3 force = -0.00409615 -0.00826598 0.00214401 atom 53 type 3 force = -0.00283513 -0.00701822 0.00299151 atom 54 type 3 force = -0.00571207 0.01176795 0.00454232 Total force = 0.056915 Total SCF correction = 0.000234 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.614E-04 5.118E-04 total stress (Ry/bohr**3) (kbar) P= -34.61 -0.00028950 -0.00000245 -0.00002166 -42.59 -0.36 -3.19 -0.00000245 -0.00028165 0.00000293 -0.36 -41.43 0.43 -0.00002166 0.00000293 -0.00013472 -3.19 0.43 -19.82 number of scf cycles = 6 number of bfgs steps = 5 energy old = -4875.8609991328 Ry energy new = -4875.8645820638 Ry CASE: energy _new < energy _old new trust radius = 0.0753974647 bohr new conv_thr = 0.0000000032 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767245248 3.515250271 5.252062638 Ni 3.513811353 1.761255590 5.259822359 Ni 3.501555309 3.510738494 7.025821625 Ni 1.799201174 1.774363148 7.040940611 Ni 1.744084324 3.540716708 8.775890070 Ni 3.609599535 1.675628939 8.742856647 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764234571 7.037576103 5.260610195 Ni 3.514399509 5.273678312 5.256403422 Ni 3.516902602 7.038017698 6.998172165 Ni 1.766100541 5.272212517 7.004683138 Ni 1.750856830 7.027237749 8.711436330 Ni 3.532010368 5.308383339 8.691077685 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.278046272 3.516632762 5.261154402 Ni 7.044894861 1.761336590 5.257608297 Ni 7.076122556 3.516148929 6.993518370 Ni 5.286059063 1.748876330 6.973949846 Ni 5.345163059 3.541452843 8.621957222 Ni 7.055709373 1.737093704 8.678217582 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.274408677 7.031818823 5.248648548 Ni 7.040445275 5.274929685 5.251970377 Ni 7.045004722 7.031545165 6.977027625 Ni 5.271663067 5.267090112 6.970334085 Ni 5.316156501 6.998116444 8.676638120 Ni 7.033437031 5.294739906 8.698853920 N 4.534426637 2.590370461 10.586224635 N 3.265486457 3.194831342 10.977731240 H 5.293526563 3.284208408 10.574550230 H 4.872336977 1.838684777 11.198576274 H 3.383808953 3.813338488 11.797463953 H 2.652694874 2.391326858 11.180047470 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001166 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001153 negative rho (up, down): 6.705E-04 7.213E-01 total cpu time spent up to now is 4797.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 17.2 negative rho (up, down): 2.544E+01 2.595E+01 total cpu time spent up to now is 4855.0 secs total energy = -4861.38291411 Ry Harris-Foulkes estimate = -4874.11060555 Ry estimated scf accuracy < 37.72958318 Ry total magnetization = 37.42 Bohr mag/cell absolute magnetization = 41.01 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-03, avg # of iterations = 4.0 negative rho (up, down): 2.039E+01 2.090E+01 total cpu time spent up to now is 4865.6 secs total energy = -4852.42753500 Ry Harris-Foulkes estimate = -4882.53978964 Ry estimated scf accuracy < 1111.65006281 Ry total magnetization = 11.93 Bohr mag/cell absolute magnetization = 14.61 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-03, avg # of iterations = 3.1 negative rho (up, down): 1.671E+01 1.722E+01 total cpu time spent up to now is 4874.6 secs total energy = -4856.69000216 Ry Harris-Foulkes estimate = -4884.55385409 Ry estimated scf accuracy < 1534.31845378 Ry total magnetization = 10.44 Bohr mag/cell absolute magnetization = 13.41 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-03, avg # of iterations = 2.7 negative rho (up, down): 1.376E+01 1.423E+01 total cpu time spent up to now is 4883.2 secs total energy = -4868.83375478 Ry Harris-Foulkes estimate = -4872.45158971 Ry estimated scf accuracy < 83.58477658 Ry total magnetization = 23.93 Bohr mag/cell absolute magnetization = 27.99 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-03, avg # of iterations = 1.1 negative rho (up, down): 1.169E+01 1.213E+01 total cpu time spent up to now is 4890.7 secs total energy = -4870.55329560 Ry Harris-Foulkes estimate = -4872.77421381 Ry estimated scf accuracy < 51.30294312 Ry total magnetization = 27.02 Bohr mag/cell absolute magnetization = 30.80 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-03, avg # of iterations = 1.0 negative rho (up, down): 8.725E+00 9.021E+00 total cpu time spent up to now is 4897.9 secs total energy = -4872.45953015 Ry Harris-Foulkes estimate = -4872.05769517 Ry estimated scf accuracy < 13.43907008 Ry total magnetization = 28.60 Bohr mag/cell absolute magnetization = 32.91 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 4.6 negative rho (up, down): 6.776E+00 6.992E+00 total cpu time spent up to now is 4907.7 secs total energy = -4872.49231896 Ry Harris-Foulkes estimate = -4874.93848914 Ry estimated scf accuracy < 88.55331826 Ry total magnetization = 24.77 Bohr mag/cell absolute magnetization = 28.82 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.1 negative rho (up, down): 5.270E+00 5.423E+00 total cpu time spent up to now is 4915.1 secs total energy = -4873.52951845 Ry Harris-Foulkes estimate = -4875.12967753 Ry estimated scf accuracy < 105.10747359 Ry total magnetization = 25.33 Bohr mag/cell absolute magnetization = 29.35 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.0 negative rho (up, down): 4.098E+00 4.178E+00 total cpu time spent up to now is 4922.2 secs total energy = -4873.40158082 Ry Harris-Foulkes estimate = -4875.63301733 Ry estimated scf accuracy < 85.23962711 Ry total magnetization = 25.77 Bohr mag/cell absolute magnetization = 29.74 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.0 negative rho (up, down): 4.358E+00 4.546E+00 total cpu time spent up to now is 4929.4 secs total energy = -4873.41240788 Ry Harris-Foulkes estimate = -4875.41665216 Ry estimated scf accuracy < 28.14521588 Ry total magnetization = 30.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.1 negative rho (up, down): 2.892E+00 3.004E+00 total cpu time spent up to now is 4936.7 secs total energy = -4874.28749329 Ry Harris-Foulkes estimate = -4875.47899181 Ry estimated scf accuracy < 42.93434886 Ry total magnetization = 28.00 Bohr mag/cell absolute magnetization = 31.95 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.0 negative rho (up, down): 2.052E+00 2.095E+00 total cpu time spent up to now is 4943.9 secs total energy = -4874.54986738 Ry Harris-Foulkes estimate = -4875.84797641 Ry estimated scf accuracy < 63.24692036 Ry total magnetization = 25.72 Bohr mag/cell absolute magnetization = 29.65 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.0 negative rho (up, down): 1.699E+00 1.715E+00 total cpu time spent up to now is 4951.0 secs total energy = -4875.22255267 Ry Harris-Foulkes estimate = -4875.66827669 Ry estimated scf accuracy < 22.13022526 Ry total magnetization = 27.64 Bohr mag/cell absolute magnetization = 31.71 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.0 negative rho (up, down): 1.345E+00 1.358E+00 total cpu time spent up to now is 4958.2 secs total energy = -4875.49723952 Ry Harris-Foulkes estimate = -4875.57881500 Ry estimated scf accuracy < 3.65166057 Ry total magnetization = 28.38 Bohr mag/cell absolute magnetization = 32.48 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 1.1 negative rho (up, down): 1.216E+00 1.267E+00 total cpu time spent up to now is 4965.4 secs total energy = -4875.50610663 Ry Harris-Foulkes estimate = -4875.64386382 Ry estimated scf accuracy < 8.23081255 Ry total magnetization = 28.76 Bohr mag/cell absolute magnetization = 32.82 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 1.0 negative rho (up, down): 8.328E-01 8.447E-01 total cpu time spent up to now is 4972.6 secs total energy = -4875.53679597 Ry Harris-Foulkes estimate = -4875.75702741 Ry estimated scf accuracy < 6.19958727 Ry total magnetization = 28.78 Bohr mag/cell absolute magnetization = 32.99 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 1.0 negative rho (up, down): 7.170E-01 7.181E-01 total cpu time spent up to now is 4979.7 secs total energy = -4875.68389945 Ry Harris-Foulkes estimate = -4875.74045567 Ry estimated scf accuracy < 2.99848551 Ry total magnetization = 28.92 Bohr mag/cell absolute magnetization = 33.05 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 1.0 negative rho (up, down): 6.819E-01 6.738E-01 total cpu time spent up to now is 4986.9 secs total energy = -4875.72352873 Ry Harris-Foulkes estimate = -4875.74191676 Ry estimated scf accuracy < 0.60694852 Ry total magnetization = 29.07 Bohr mag/cell absolute magnetization = 33.24 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 11.9 negative rho (up, down): 4.387E-01 4.410E-01 total cpu time spent up to now is 5004.7 secs total energy = -4875.73089679 Ry Harris-Foulkes estimate = -4875.79573329 Ry estimated scf accuracy < 3.92040096 Ry total magnetization = 28.84 Bohr mag/cell absolute magnetization = 32.99 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.0 negative rho (up, down): 3.442E-01 3.466E-01 total cpu time spent up to now is 5012.0 secs total energy = -4875.80443129 Ry Harris-Foulkes estimate = -4875.79352557 Ry estimated scf accuracy < 0.11878949 Ry total magnetization = 29.12 Bohr mag/cell absolute magnetization = 33.32 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 6.3 negative rho (up, down): 2.617E-01 2.661E-01 total cpu time spent up to now is 5025.9 secs total energy = -4875.81755558 Ry Harris-Foulkes estimate = -4875.81539395 Ry estimated scf accuracy < 0.31582452 Ry total magnetization = 29.15 Bohr mag/cell absolute magnetization = 33.41 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 2.1 negative rho (up, down): 2.144E-01 2.163E-01 total cpu time spent up to now is 5033.9 secs total energy = -4875.83030889 Ry Harris-Foulkes estimate = -4875.82750003 Ry estimated scf accuracy < 0.22524721 Ry total magnetization = 29.19 Bohr mag/cell absolute magnetization = 33.44 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 1.9 negative rho (up, down): 1.670E-01 1.691E-01 total cpu time spent up to now is 5042.1 secs total energy = -4875.83549076 Ry Harris-Foulkes estimate = -4875.83991760 Ry estimated scf accuracy < 0.65957858 Ry total magnetization = 29.19 Bohr mag/cell absolute magnetization = 33.46 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 2.0 negative rho (up, down): 1.338E-01 1.352E-01 total cpu time spent up to now is 5050.5 secs total energy = -4875.84494267 Ry Harris-Foulkes estimate = -4875.84501464 Ry estimated scf accuracy < 0.16355823 Ry total magnetization = 29.27 Bohr mag/cell absolute magnetization = 33.55 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 1.6 negative rho (up, down): 1.039E-01 1.058E-01 total cpu time spent up to now is 5058.1 secs total energy = -4875.85002680 Ry Harris-Foulkes estimate = -4875.84992974 Ry estimated scf accuracy < 0.17700067 Ry total magnetization = 29.28 Bohr mag/cell absolute magnetization = 33.60 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 3.7 negative rho (up, down): 8.239E-02 8.415E-02 total cpu time spent up to now is 5069.9 secs total energy = -4875.84983624 Ry Harris-Foulkes estimate = -4875.85717120 Ry estimated scf accuracy < 0.34312458 Ry total magnetization = 29.44 Bohr mag/cell absolute magnetization = 33.75 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 5.4 negative rho (up, down): 6.546E-02 6.694E-02 total cpu time spent up to now is 5082.0 secs total energy = -4875.85038073 Ry Harris-Foulkes estimate = -4875.86380812 Ry estimated scf accuracy < 0.62378964 Ry total magnetization = 29.44 Bohr mag/cell absolute magnetization = 33.81 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 1.2 negative rho (up, down): 5.323E-02 5.377E-02 total cpu time spent up to now is 5089.6 secs total energy = -4875.85768727 Ry Harris-Foulkes estimate = -4875.86269486 Ry estimated scf accuracy < 0.16275143 Ry total magnetization = 29.51 Bohr mag/cell absolute magnetization = 33.89 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.40E-05, avg # of iterations = 6.0 negative rho (up, down): 4.237E-02 4.377E-02 total cpu time spent up to now is 5104.2 secs total energy = -4875.85775482 Ry Harris-Foulkes estimate = -4875.86388147 Ry estimated scf accuracy < 0.08672053 Ry total magnetization = 29.63 Bohr mag/cell absolute magnetization = 34.06 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 6.8 negative rho (up, down): 3.281E-02 3.342E-02 total cpu time spent up to now is 5119.0 secs total energy = -4875.85916882 Ry Harris-Foulkes estimate = -4875.86777759 Ry estimated scf accuracy < 0.36142614 Ry total magnetization = 29.43 Bohr mag/cell absolute magnetization = 33.82 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 1.3 negative rho (up, down): 2.702E-02 2.793E-02 total cpu time spent up to now is 5126.9 secs total energy = -4875.86260123 Ry Harris-Foulkes estimate = -4875.86620239 Ry estimated scf accuracy < 0.06909675 Ry total magnetization = 29.63 Bohr mag/cell absolute magnetization = 34.07 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.1 negative rho (up, down): 2.194E-02 2.273E-02 total cpu time spent up to now is 5134.2 secs total energy = -4875.86303452 Ry Harris-Foulkes estimate = -4875.86769099 Ry estimated scf accuracy < 0.31601971 Ry total magnetization = 29.58 Bohr mag/cell absolute magnetization = 34.04 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.1 negative rho (up, down): 1.897E-02 1.977E-02 total cpu time spent up to now is 5141.5 secs total energy = -4875.86337803 Ry Harris-Foulkes estimate = -4875.86822833 Ry estimated scf accuracy < 0.18628621 Ry total magnetization = 29.66 Bohr mag/cell absolute magnetization = 34.13 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.5 negative rho (up, down): 1.917E-02 2.008E-02 total cpu time spent up to now is 5149.9 secs total energy = -4875.86517416 Ry Harris-Foulkes estimate = -4875.86737953 Ry estimated scf accuracy < 0.12611797 Ry total magnetization = 29.66 Bohr mag/cell absolute magnetization = 34.13 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.0 negative rho (up, down): 1.428E-02 1.494E-02 total cpu time spent up to now is 5157.1 secs total energy = -4875.86678733 Ry Harris-Foulkes estimate = -4875.86669096 Ry estimated scf accuracy < 0.01640636 Ry total magnetization = 29.66 Bohr mag/cell absolute magnetization = 34.12 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 11.8 negative rho (up, down): 1.180E-02 1.235E-02 total cpu time spent up to now is 5173.5 secs total energy = -4875.86736872 Ry Harris-Foulkes estimate = -4875.86751103 Ry estimated scf accuracy < 0.04092668 Ry total magnetization = 29.71 Bohr mag/cell absolute magnetization = 34.21 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 1.0 negative rho (up, down): 1.297E-02 1.356E-02 total cpu time spent up to now is 5180.7 secs total energy = -4875.86710818 Ry Harris-Foulkes estimate = -4875.86796805 Ry estimated scf accuracy < 0.03302956 Ry total magnetization = 29.77 Bohr mag/cell absolute magnetization = 34.28 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 1.0 negative rho (up, down): 1.123E-02 1.173E-02 total cpu time spent up to now is 5187.9 secs total energy = -4875.86749530 Ry Harris-Foulkes estimate = -4875.86784584 Ry estimated scf accuracy < 0.03676855 Ry total magnetization = 29.75 Bohr mag/cell absolute magnetization = 34.26 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 1.0 negative rho (up, down): 1.248E-02 1.303E-02 total cpu time spent up to now is 5195.0 secs total energy = -4875.86713358 Ry Harris-Foulkes estimate = -4875.86801591 Ry estimated scf accuracy < 0.01445869 Ry total magnetization = 29.79 Bohr mag/cell absolute magnetization = 34.32 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 1.0 negative rho (up, down): 7.828E-03 8.158E-03 total cpu time spent up to now is 5202.1 secs total energy = -4875.86703034 Ry Harris-Foulkes estimate = -4875.86899579 Ry estimated scf accuracy < 0.06346148 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.33 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 2.0 negative rho (up, down): 1.003E-02 1.043E-02 total cpu time spent up to now is 5210.5 secs total energy = -4875.86756982 Ry Harris-Foulkes estimate = -4875.86867384 Ry estimated scf accuracy < 0.02622029 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.43 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 1.0 negative rho (up, down): 4.024E-03 4.164E-03 total cpu time spent up to now is 5217.8 secs total energy = -4875.86768357 Ry Harris-Foulkes estimate = -4875.86924041 Ry estimated scf accuracy < 0.10631697 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.39 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 2.9 negative rho (up, down): 6.984E-03 7.247E-03 total cpu time spent up to now is 5227.6 secs total energy = -4875.86790864 Ry Harris-Foulkes estimate = -4875.86921238 Ry estimated scf accuracy < 0.01685412 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.56 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 1.0 negative rho (up, down): 7.498E-03 7.773E-03 total cpu time spent up to now is 5234.8 secs total energy = -4875.86634099 Ry Harris-Foulkes estimate = -4875.87055607 Ry estimated scf accuracy < 0.21601750 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.49 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 1.0 negative rho (up, down): 7.011E-03 7.259E-03 total cpu time spent up to now is 5241.8 secs total energy = -4875.86836843 Ry Harris-Foulkes estimate = -4875.86893885 Ry estimated scf accuracy < 0.04667002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.48 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 1.0 negative rho (up, down): 7.464E-03 7.725E-03 total cpu time spent up to now is 5248.9 secs total energy = -4875.86830171 Ry Harris-Foulkes estimate = -4875.86893478 Ry estimated scf accuracy < 0.01188435 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.52 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 1.0 negative rho (up, down): 5.631E-03 5.811E-03 total cpu time spent up to now is 5256.1 secs total energy = -4875.86856747 Ry Harris-Foulkes estimate = -4875.86890299 Ry estimated scf accuracy < 0.02611519 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.51 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 1.0 negative rho (up, down): 5.579E-03 5.754E-03 total cpu time spent up to now is 5263.2 secs total energy = -4875.86884860 Ry Harris-Foulkes estimate = -4875.86904048 Ry estimated scf accuracy < 0.00959871 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.57 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 1.0 negative rho (up, down): 4.276E-03 4.389E-03 total cpu time spent up to now is 5270.5 secs total energy = -4875.86910298 Ry Harris-Foulkes estimate = -4875.86897895 Ry estimated scf accuracy < 0.00681486 Ry total magnetization = 29.97 Bohr mag/cell absolute magnetization = 34.58 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 1.0 negative rho (up, down): 4.954E-03 5.098E-03 total cpu time spent up to now is 5277.6 secs total energy = -4875.86891876 Ry Harris-Foulkes estimate = -4875.86922500 Ry estimated scf accuracy < 0.00704469 Ry total magnetization = 30.01 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 1.0 negative rho (up, down): 4.219E-03 4.327E-03 total cpu time spent up to now is 5284.7 secs total energy = -4875.86903828 Ry Harris-Foulkes estimate = -4875.86912481 Ry estimated scf accuracy < 0.00434665 Ry total magnetization = 29.99 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.0 negative rho (up, down): 3.714E-03 3.796E-03 total cpu time spent up to now is 5291.9 secs total energy = -4875.86915053 Ry Harris-Foulkes estimate = -4875.86926596 Ry estimated scf accuracy < 0.00920870 Ry total magnetization = 30.01 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.0 negative rho (up, down): 2.929E-03 2.971E-03 total cpu time spent up to now is 5299.0 secs total energy = -4875.86922534 Ry Harris-Foulkes estimate = -4875.86934921 Ry estimated scf accuracy < 0.02162571 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.0 negative rho (up, down): 3.910E-03 4.000E-03 total cpu time spent up to now is 5306.2 secs total energy = -4875.86883245 Ry Harris-Foulkes estimate = -4875.86951928 Ry estimated scf accuracy < 0.01147542 Ry total magnetization = 30.06 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.0 negative rho (up, down): 3.450E-03 3.516E-03 total cpu time spent up to now is 5313.3 secs total energy = -4875.86828145 Ry Harris-Foulkes estimate = -4875.87009045 Ry estimated scf accuracy < 0.08283993 Ry total magnetization = 30.05 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.0 negative rho (up, down): 2.349E-03 2.356E-03 total cpu time spent up to now is 5320.5 secs total energy = -4875.86937188 Ry Harris-Foulkes estimate = -4875.86936235 Ry estimated scf accuracy < 0.00772996 Ry total magnetization = 30.06 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.0 negative rho (up, down): 2.455E-03 2.467E-03 total cpu time spent up to now is 5327.8 secs total energy = -4875.86925815 Ry Harris-Foulkes estimate = -4875.86959018 Ry estimated scf accuracy < 0.01679608 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.0 negative rho (up, down): 2.928E-03 2.967E-03 total cpu time spent up to now is 5334.9 secs total energy = -4875.86911133 Ry Harris-Foulkes estimate = -4875.86964253 Ry estimated scf accuracy < 0.01079972 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.0 negative rho (up, down): 2.629E-03 2.651E-03 total cpu time spent up to now is 5342.1 secs total energy = -4875.86936393 Ry Harris-Foulkes estimate = -4875.86943496 Ry estimated scf accuracy < 0.00352536 Ry total magnetization = 30.08 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 1.0 negative rho (up, down): 2.150E-03 2.144E-03 total cpu time spent up to now is 5349.3 secs total energy = -4875.86946096 Ry Harris-Foulkes estimate = -4875.86949794 Ry estimated scf accuracy < 0.00796406 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 1.0 negative rho (up, down): 2.186E-03 2.182E-03 total cpu time spent up to now is 5356.5 secs total energy = -4875.86945304 Ry Harris-Foulkes estimate = -4875.86954120 Ry estimated scf accuracy < 0.00375427 Ry total magnetization = 30.12 Bohr mag/cell absolute magnetization = 34.80 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 1.0 negative rho (up, down): 2.301E-03 2.305E-03 total cpu time spent up to now is 5363.7 secs total energy = -4875.86941068 Ry Harris-Foulkes estimate = -4875.86953826 Ry estimated scf accuracy < 0.00376187 Ry total magnetization = 30.12 Bohr mag/cell absolute magnetization = 34.81 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 1.0 negative rho (up, down): 1.985E-03 1.970E-03 total cpu time spent up to now is 5370.9 secs total energy = -4875.86937235 Ry Harris-Foulkes estimate = -4875.86958440 Ry estimated scf accuracy < 0.01128709 Ry total magnetization = 30.11 Bohr mag/cell absolute magnetization = 34.80 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 1.0 negative rho (up, down): 1.700E-03 1.665E-03 total cpu time spent up to now is 5377.9 secs total energy = -4875.86937471 Ry Harris-Foulkes estimate = -4875.86969401 Ry estimated scf accuracy < 0.00807609 Ry total magnetization = 30.13 Bohr mag/cell absolute magnetization = 34.82 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 1.0 negative rho (up, down): 1.773E-03 1.743E-03 total cpu time spent up to now is 5385.2 secs total energy = -4875.86933951 Ry Harris-Foulkes estimate = -4875.86976113 Ry estimated scf accuracy < 0.00937015 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 1.0 negative rho (up, down): 1.727E-03 1.694E-03 total cpu time spent up to now is 5392.4 secs total energy = -4875.86950506 Ry Harris-Foulkes estimate = -4875.86962352 Ry estimated scf accuracy < 0.00302087 Ry total magnetization = 30.14 Bohr mag/cell absolute magnetization = 34.84 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 1.0 negative rho (up, down): 1.449E-03 1.395E-03 total cpu time spent up to now is 5399.5 secs total energy = -4875.86958793 Ry Harris-Foulkes estimate = -4875.86960974 Ry estimated scf accuracy < 0.00815934 Ry total magnetization = 30.14 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 1.0 negative rho (up, down): 1.416E-03 1.360E-03 total cpu time spent up to now is 5406.6 secs total energy = -4875.86954642 Ry Harris-Foulkes estimate = -4875.86969842 Ry estimated scf accuracy < 0.00401799 Ry total magnetization = 30.17 Bohr mag/cell absolute magnetization = 34.88 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 1.0 negative rho (up, down): 1.711E-03 1.678E-03 total cpu time spent up to now is 5413.7 secs total energy = -4875.86946910 Ry Harris-Foulkes estimate = -4875.86964726 Ry estimated scf accuracy < 0.00235023 Ry total magnetization = 30.17 Bohr mag/cell absolute magnetization = 34.88 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 1.0 negative rho (up, down): 1.510E-03 1.460E-03 total cpu time spent up to now is 5420.8 secs total energy = -4875.86896730 Ry Harris-Foulkes estimate = -4875.87014442 Ry estimated scf accuracy < 0.05084411 Ry total magnetization = 30.14 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 1.0 negative rho (up, down): 1.389E-03 1.330E-03 total cpu time spent up to now is 5428.0 secs total energy = -4875.86960923 Ry Harris-Foulkes estimate = -4875.86964123 Ry estimated scf accuracy < 0.00219986 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.88 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 1.0 negative rho (up, down): 1.248E-03 1.177E-03 total cpu time spent up to now is 5435.1 secs total energy = -4875.86961889 Ry Harris-Foulkes estimate = -4875.86965909 Ry estimated scf accuracy < 0.00194270 Ry total magnetization = 30.18 Bohr mag/cell absolute magnetization = 34.89 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 1.238E-03 1.166E-03 total cpu time spent up to now is 5442.3 secs total energy = -4875.86951920 Ry Harris-Foulkes estimate = -4875.86978831 Ry estimated scf accuracy < 0.01242653 Ry total magnetization = 30.18 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 8.721E-04 7.613E-04 total cpu time spent up to now is 5449.5 secs total energy = -4875.86971728 Ry Harris-Foulkes estimate = -4875.86967453 Ry estimated scf accuracy < 0.00291809 Ry total magnetization = 30.19 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 9.093E-04 8.038E-04 total cpu time spent up to now is 5456.7 secs total energy = -4875.86968730 Ry Harris-Foulkes estimate = -4875.86977042 Ry estimated scf accuracy < 0.00211273 Ry total magnetization = 30.23 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 1.302E-03 1.239E-03 total cpu time spent up to now is 5463.8 secs total energy = -4875.86954657 Ry Harris-Foulkes estimate = -4875.86974743 Ry estimated scf accuracy < 0.00346543 Ry total magnetization = 30.22 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 1.082E-03 9.954E-04 total cpu time spent up to now is 5471.0 secs total energy = -4875.86934158 Ry Harris-Foulkes estimate = -4875.86995088 Ry estimated scf accuracy < 0.04044599 Ry total magnetization = 30.19 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 1.001E-03 9.051E-04 total cpu time spent up to now is 5478.1 secs total energy = -4875.86966118 Ry Harris-Foulkes estimate = -4875.86974103 Ry estimated scf accuracy < 0.00223496 Ry total magnetization = 30.20 Bohr mag/cell absolute magnetization = 34.94 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 6.705E-04 5.287E-04 total cpu time spent up to now is 5485.2 secs total energy = -4875.86973821 Ry Harris-Foulkes estimate = -4875.86972068 Ry estimated scf accuracy < 0.00125388 Ry total magnetization = 30.21 Bohr mag/cell absolute magnetization = 34.96 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 7.818E-04 6.588E-04 total cpu time spent up to now is 5492.4 secs total energy = -4875.86957588 Ry Harris-Foulkes estimate = -4875.86993055 Ry estimated scf accuracy < 0.01040275 Ry total magnetization = 30.26 Bohr mag/cell absolute magnetization = 35.04 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 7.934E-04 6.723E-04 total cpu time spent up to now is 5499.5 secs total energy = -4875.86971613 Ry Harris-Foulkes estimate = -4875.86979169 Ry estimated scf accuracy < 0.00206526 Ry total magnetization = 30.25 Bohr mag/cell absolute magnetization = 35.01 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 7.038E-04 5.686E-04 total cpu time spent up to now is 5506.7 secs total energy = -4875.86975877 Ry Harris-Foulkes estimate = -4875.86977104 Ry estimated scf accuracy < 0.00165927 Ry total magnetization = 30.24 Bohr mag/cell absolute magnetization = 35.01 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 8.407E-04 7.272E-04 total cpu time spent up to now is 5513.9 secs total energy = -4875.86968483 Ry Harris-Foulkes estimate = -4875.86981717 Ry estimated scf accuracy < 0.00355258 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.03 Bohr mag/cell iteration # 84 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 8.149E-04 6.975E-04 total cpu time spent up to now is 5521.2 secs total energy = -4875.86964432 Ry Harris-Foulkes estimate = -4875.86983058 Ry estimated scf accuracy < 0.00890669 Ry total magnetization = 30.24 Bohr mag/cell absolute magnetization = 35.00 Bohr mag/cell iteration # 85 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 7.792E-04 6.569E-04 total cpu time spent up to now is 5528.3 secs total energy = -4875.86974116 Ry Harris-Foulkes estimate = -4875.86977423 Ry estimated scf accuracy < 0.00136310 Ry total magnetization = 30.25 Bohr mag/cell absolute magnetization = 35.00 Bohr mag/cell iteration # 86 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 7.435E-04 6.157E-04 total cpu time spent up to now is 5535.5 secs total energy = -4875.86972669 Ry Harris-Foulkes estimate = -4875.86978045 Ry estimated scf accuracy < 0.00231075 Ry total magnetization = 30.25 Bohr mag/cell absolute magnetization = 35.02 Bohr mag/cell iteration # 87 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 7.325E-04 6.024E-04 total cpu time spent up to now is 5542.6 secs total energy = -4875.86961552 Ry Harris-Foulkes estimate = -4875.86990633 Ry estimated scf accuracy < 0.01789785 Ry total magnetization = 30.26 Bohr mag/cell absolute magnetization = 35.03 Bohr mag/cell iteration # 88 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 7.352E-04 6.058E-04 total cpu time spent up to now is 5549.7 secs total energy = -4875.86976898 Ry Harris-Foulkes estimate = -4875.86977731 Ry estimated scf accuracy < 0.00070394 Ry total magnetization = 30.26 Bohr mag/cell absolute magnetization = 35.03 Bohr mag/cell iteration # 89 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 negative rho (up, down): 7.015E-04 5.659E-04 total cpu time spent up to now is 5556.9 secs total energy = -4875.86976808 Ry Harris-Foulkes estimate = -4875.86977489 Ry estimated scf accuracy < 0.00042715 Ry total magnetization = 30.26 Bohr mag/cell absolute magnetization = 35.03 Bohr mag/cell iteration # 90 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.65E-08, avg # of iterations = 1.0 negative rho (up, down): 7.002E-04 5.644E-04 total cpu time spent up to now is 5564.1 secs total energy = -4875.86969808 Ry Harris-Foulkes estimate = -4875.86986719 Ry estimated scf accuracy < 0.00674123 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.05 Bohr mag/cell iteration # 91 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.65E-08, avg # of iterations = 1.0 negative rho (up, down): 7.120E-04 5.786E-04 total cpu time spent up to now is 5571.4 secs total energy = -4875.86977712 Ry Harris-Foulkes estimate = -4875.86978776 Ry estimated scf accuracy < 0.00043376 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.05 Bohr mag/cell iteration # 92 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.65E-08, avg # of iterations = 1.0 negative rho (up, down): 7.039E-04 5.690E-04 total cpu time spent up to now is 5578.6 secs total energy = -4875.86977757 Ry Harris-Foulkes estimate = -4875.86978742 Ry estimated scf accuracy < 0.00035124 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.05 Bohr mag/cell iteration # 93 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.707E-04 5.287E-04 total cpu time spent up to now is 5585.7 secs total energy = -4875.86979076 Ry Harris-Foulkes estimate = -4875.86978739 Ry estimated scf accuracy < 0.00061081 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.05 Bohr mag/cell iteration # 94 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.784E-04 5.383E-04 total cpu time spent up to now is 5592.9 secs total energy = -4875.86977663 Ry Harris-Foulkes estimate = -4875.86980845 Ry estimated scf accuracy < 0.00069889 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.08 Bohr mag/cell iteration # 95 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.791E-04 5.390E-04 total cpu time spent up to now is 5600.1 secs total energy = -4875.86976910 Ry Harris-Foulkes estimate = -4875.86981544 Ry estimated scf accuracy < 0.00091655 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.07 Bohr mag/cell iteration # 96 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.606E-04 5.157E-04 total cpu time spent up to now is 5607.3 secs total energy = -4875.86978353 Ry Harris-Foulkes estimate = -4875.86980713 Ry estimated scf accuracy < 0.00063807 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.07 Bohr mag/cell iteration # 97 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.694E-04 5.269E-04 total cpu time spent up to now is 5614.4 secs total energy = -4875.86975926 Ry Harris-Foulkes estimate = -4875.86983551 Ry estimated scf accuracy < 0.00171210 Ry total magnetization = 30.31 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 98 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.763E-04 5.356E-04 total cpu time spent up to now is 5621.5 secs total energy = -4875.86976061 Ry Harris-Foulkes estimate = -4875.86982746 Ry estimated scf accuracy < 0.00281042 Ry total magnetization = 30.30 Bohr mag/cell absolute magnetization = 35.09 Bohr mag/cell iteration # 99 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.728E-04 5.312E-04 total cpu time spent up to now is 5628.7 secs total energy = -4875.86979451 Ry Harris-Foulkes estimate = -4875.86979892 Ry estimated scf accuracy < 0.00023189 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.08 Bohr mag/cell iteration #100 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 1.0 negative rho (up, down): 6.703E-04 5.281E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7163 constr: 0.0000 atom: 2 charge: 7.3479 magn: 0.7212 constr: 0.0000 atom: 3 charge: 7.3369 magn: 0.6565 constr: 0.0000 atom: 4 charge: 7.3368 magn: 0.6579 constr: 0.0000 atom: 5 charge: 7.3388 magn: 0.6166 constr: 0.0000 atom: 6 charge: 7.3385 magn: 0.6255 constr: 0.0000 atom: 7 charge: 7.3390 magn: 0.6258 constr: 0.0000 atom: 8 charge: 7.3385 magn: 0.6203 constr: 0.0000 atom: 9 charge: 7.3331 magn: 0.6595 constr: 0.0000 atom: 10 charge: 7.3330 magn: 0.6537 constr: 0.0000 atom: 11 charge: 7.3001 magn: 0.6793 constr: 0.0000 atom: 12 charge: 7.2832 magn: 0.6414 constr: 0.0000 atom: 13 charge: 7.3479 magn: 0.7218 constr: 0.0000 atom: 14 charge: 7.3483 magn: 0.7183 constr: 0.0000 atom: 15 charge: 7.3370 magn: 0.6544 constr: 0.0000 atom: 16 charge: 7.3370 magn: 0.6532 constr: 0.0000 atom: 17 charge: 7.3384 magn: 0.6285 constr: 0.0000 atom: 18 charge: 7.3385 magn: 0.6227 constr: 0.0000 atom: 19 charge: 7.3390 magn: 0.6344 constr: 0.0000 atom: 20 charge: 7.3390 magn: 0.6224 constr: 0.0000 atom: 21 charge: 7.3323 magn: 0.6465 constr: 0.0000 atom: 22 charge: 7.3343 magn: 0.6418 constr: 0.0000 atom: 23 charge: 7.3416 magn: 0.7005 constr: 0.0000 atom: 24 charge: 7.3384 magn: 0.6905 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7229 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7196 constr: 0.0000 atom: 27 charge: 7.3369 magn: 0.6583 constr: 0.0000 atom: 28 charge: 7.3370 magn: 0.6523 constr: 0.0000 atom: 29 charge: 7.3384 magn: 0.6280 constr: 0.0000 atom: 30 charge: 7.3382 magn: 0.6220 constr: 0.0000 atom: 31 charge: 7.3382 magn: 0.6182 constr: 0.0000 atom: 32 charge: 7.3387 magn: 0.6278 constr: 0.0000 atom: 33 charge: 7.3348 magn: 0.6498 constr: 0.0000 atom: 34 charge: 7.3303 magn: 0.6505 constr: 0.0000 atom: 35 charge: 7.3335 magn: 0.6095 constr: 0.0000 atom: 36 charge: 7.3386 magn: 0.6920 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7198 constr: 0.0000 atom: 38 charge: 7.3478 magn: 0.7237 constr: 0.0000 atom: 39 charge: 7.3371 magn: 0.6539 constr: 0.0000 atom: 40 charge: 7.3370 magn: 0.6546 constr: 0.0000 atom: 41 charge: 7.3380 magn: 0.6310 constr: 0.0000 atom: 42 charge: 7.3384 magn: 0.6246 constr: 0.0000 atom: 43 charge: 7.3390 magn: 0.6226 constr: 0.0000 atom: 44 charge: 7.3391 magn: 0.6323 constr: 0.0000 atom: 45 charge: 7.3385 magn: 0.6402 constr: 0.0000 atom: 46 charge: 7.3353 magn: 0.6423 constr: 0.0000 atom: 47 charge: 7.3349 magn: 0.6963 constr: 0.0000 atom: 48 charge: 7.3401 magn: 0.7018 constr: 0.0000 atom: 49 charge: 1.2147 magn: 0.0094 constr: 0.0000 atom: 50 charge: 1.2715 magn: 0.0003 constr: 0.0000 atom: 51 charge: 0.3831 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4426 magn: 0.0007 constr: 0.0000 atom: 53 charge: 0.4639 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.4676 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 5635.8 secs total energy = -4875.86978582 Ry Harris-Foulkes estimate = -4875.86981297 Ry estimated scf accuracy < 0.00202194 Ry total magnetization = 30.30 Bohr mag/cell absolute magnetization = 35.09 Bohr mag/cell iteration #101 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 1.0 negative rho (up, down): 6.660E-04 5.226E-04 total cpu time spent up to now is 5642.9 secs total energy = -4875.86980032 Ry Harris-Foulkes estimate = -4875.86980091 Ry estimated scf accuracy < 0.00015890 Ry total magnetization = 30.30 Bohr mag/cell absolute magnetization = 35.09 Bohr mag/cell iteration #102 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 5.240E-04 total cpu time spent up to now is 5650.1 secs total energy = -4875.86979979 Ry Harris-Foulkes estimate = -4875.86980545 Ry estimated scf accuracy < 0.00061816 Ry total magnetization = 30.30 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration #103 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.645E-04 5.208E-04 total cpu time spent up to now is 5657.2 secs total energy = -4875.86980259 Ry Harris-Foulkes estimate = -4875.86980207 Ry estimated scf accuracy < 0.00009284 Ry total magnetization = 30.30 Bohr mag/cell absolute magnetization = 35.09 Bohr mag/cell iteration #104 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.629E-04 5.188E-04 total cpu time spent up to now is 5664.4 secs total energy = -4875.86980140 Ry Harris-Foulkes estimate = -4875.86980609 Ry estimated scf accuracy < 0.00020663 Ry total magnetization = 30.31 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration #105 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.622E-04 5.178E-04 total cpu time spent up to now is 5671.6 secs total energy = -4875.86980261 Ry Harris-Foulkes estimate = -4875.86980657 Ry estimated scf accuracy < 0.00022933 Ry total magnetization = 30.31 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration #106 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.583E-04 5.125E-04 total cpu time spent up to now is 5678.8 secs total energy = -4875.86980678 Ry Harris-Foulkes estimate = -4875.86980587 Ry estimated scf accuracy < 0.00019819 Ry total magnetization = 30.31 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration #107 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.557E-04 5.087E-04 total cpu time spent up to now is 5685.9 secs total energy = -4875.86980644 Ry Harris-Foulkes estimate = -4875.86981141 Ry estimated scf accuracy < 0.00020372 Ry total magnetization = 30.32 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration #108 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.592E-04 5.139E-04 total cpu time spent up to now is 5693.0 secs total energy = -4875.86979816 Ry Harris-Foulkes estimate = -4875.86981278 Ry estimated scf accuracy < 0.00016372 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.13 Bohr mag/cell iteration #109 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.586E-04 5.128E-04 total cpu time spent up to now is 5700.1 secs total energy = -4875.86977636 Ry Harris-Foulkes estimate = -4875.86983635 Ry estimated scf accuracy < 0.00283146 Ry total magnetization = 30.32 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration #110 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.573E-04 5.110E-04 total cpu time spent up to now is 5707.3 secs total energy = -4875.86980778 Ry Harris-Foulkes estimate = -4875.86980977 Ry estimated scf accuracy < 0.00012785 Ry total magnetization = 30.32 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration #111 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.591E-04 5.137E-04 total cpu time spent up to now is 5714.4 secs total energy = -4875.86980049 Ry Harris-Foulkes estimate = -4875.86981089 Ry estimated scf accuracy < 0.00019751 Ry total magnetization = 30.32 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration #112 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.579E-04 5.118E-04 total cpu time spent up to now is 5721.6 secs total energy = -4875.86976648 Ry Harris-Foulkes estimate = -4875.86984487 Ry estimated scf accuracy < 0.00477182 Ry total magnetization = 30.32 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration #113 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.567E-04 5.102E-04 total cpu time spent up to now is 5728.7 secs total energy = -4875.86980917 Ry Harris-Foulkes estimate = -4875.86980977 Ry estimated scf accuracy < 0.00019926 Ry total magnetization = 30.32 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration #114 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.558E-04 5.087E-04 total cpu time spent up to now is 5735.9 secs total energy = -4875.86981049 Ry Harris-Foulkes estimate = -4875.86981094 Ry estimated scf accuracy < 0.00006769 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.13 Bohr mag/cell iteration #115 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.0 negative rho (up, down): 6.568E-04 5.102E-04 total cpu time spent up to now is 5743.0 secs total energy = -4875.86980896 Ry Harris-Foulkes estimate = -4875.86981210 Ry estimated scf accuracy < 0.00010290 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration #116 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.0 negative rho (up, down): 6.564E-04 5.097E-04 total cpu time spent up to now is 5750.2 secs total energy = -4875.86980966 Ry Harris-Foulkes estimate = -4875.86981085 Ry estimated scf accuracy < 0.00006624 Ry total magnetization = 30.32 Bohr mag/cell absolute magnetization = 35.13 Bohr mag/cell iteration #117 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.561E-04 5.093E-04 total cpu time spent up to now is 5757.5 secs total energy = -4875.86980962 Ry Harris-Foulkes estimate = -4875.86981187 Ry estimated scf accuracy < 0.00007855 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.13 Bohr mag/cell iteration #118 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.558E-04 5.087E-04 total cpu time spent up to now is 5764.7 secs total energy = -4875.86980856 Ry Harris-Foulkes estimate = -4875.86981363 Ry estimated scf accuracy < 0.00014939 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration #119 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.560E-04 5.090E-04 total cpu time spent up to now is 5771.8 secs total energy = -4875.86980626 Ry Harris-Foulkes estimate = -4875.86981580 Ry estimated scf accuracy < 0.00030947 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration #120 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.559E-04 5.088E-04 total cpu time spent up to now is 5779.0 secs total energy = -4875.86981015 Ry Harris-Foulkes estimate = -4875.86981277 Ry estimated scf accuracy < 0.00017051 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration #121 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.078E-04 total cpu time spent up to now is 5786.1 secs total energy = -4875.86981080 Ry Harris-Foulkes estimate = -4875.86981190 Ry estimated scf accuracy < 0.00002960 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration #122 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 1.0 negative rho (up, down): 6.557E-04 5.085E-04 total cpu time spent up to now is 5793.3 secs total energy = -4875.86980171 Ry Harris-Foulkes estimate = -4875.86982168 Ry estimated scf accuracy < 0.00065390 Ry total magnetization = 30.34 Bohr mag/cell absolute magnetization = 35.15 Bohr mag/cell iteration #123 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 1.1 negative rho (up, down): 6.557E-04 5.085E-04 total cpu time spent up to now is 5800.5 secs total energy = -4875.86980620 Ry Harris-Foulkes estimate = -4875.86981699 Ry estimated scf accuracy < 0.00070710 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration #124 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 1.0 negative rho (up, down): 6.555E-04 5.082E-04 total cpu time spent up to now is 5807.6 secs total energy = -4875.86981242 Ry Harris-Foulkes estimate = -4875.86981235 Ry estimated scf accuracy < 0.00005463 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration #125 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 1.0 negative rho (up, down): 6.555E-04 5.082E-04 total cpu time spent up to now is 5814.7 secs total energy = -4875.86981228 Ry Harris-Foulkes estimate = -4875.86981276 Ry estimated scf accuracy < 0.00002953 Ry total magnetization = 30.33 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration #126 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 1.0 negative rho (up, down): 6.555E-04 5.082E-04 total cpu time spent up to now is 5821.9 secs total energy = -4875.86981250 Ry Harris-Foulkes estimate = -4875.86981272 Ry estimated scf accuracy < 0.00002939 Ry total magnetization = 30.34 Bohr mag/cell absolute magnetization = 35.15 Bohr mag/cell iteration #127 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 1.0 negative rho (up, down): 6.554E-04 5.080E-04 total cpu time spent up to now is 5829.0 secs total energy = -4875.86981266 Ry Harris-Foulkes estimate = -4875.86981291 Ry estimated scf accuracy < 0.00004352 Ry total magnetization = 30.34 Bohr mag/cell absolute magnetization = 35.15 Bohr mag/cell iteration #128 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 1.0 negative rho (up, down): 6.552E-04 5.074E-04 total cpu time spent up to now is 5836.4 secs total energy = -4875.86981360 Ry Harris-Foulkes estimate = -4875.86981320 Ry estimated scf accuracy < 0.00002216 Ry total magnetization = 30.34 Bohr mag/cell absolute magnetization = 35.15 Bohr mag/cell iteration #129 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.076E-04 total cpu time spent up to now is 5843.6 secs total energy = -4875.86981293 Ry Harris-Foulkes estimate = -4875.86981435 Ry estimated scf accuracy < 0.00004017 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.16 Bohr mag/cell iteration #130 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 1.0 negative rho (up, down): 6.554E-04 5.079E-04 total cpu time spent up to now is 5850.8 secs total energy = -4875.86981194 Ry Harris-Foulkes estimate = -4875.86981429 Ry estimated scf accuracy < 0.00007308 Ry total magnetization = 30.34 Bohr mag/cell absolute magnetization = 35.15 Bohr mag/cell iteration #131 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.074E-04 total cpu time spent up to now is 5858.0 secs total energy = -4875.86981291 Ry Harris-Foulkes estimate = -4875.86981377 Ry estimated scf accuracy < 0.00004632 Ry total magnetization = 30.34 Bohr mag/cell absolute magnetization = 35.15 Bohr mag/cell iteration #132 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 1.0 negative rho (up, down): 6.554E-04 5.074E-04 total cpu time spent up to now is 5865.1 secs total energy = -4875.86981357 Ry Harris-Foulkes estimate = -4875.86981499 Ry estimated scf accuracy < 0.00002615 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #133 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 1.0 negative rho (up, down): 6.557E-04 5.076E-04 total cpu time spent up to now is 5872.4 secs total energy = -4875.86981254 Ry Harris-Foulkes estimate = -4875.86981452 Ry estimated scf accuracy < 0.00002036 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #134 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 1.2 negative rho (up, down): 6.553E-04 5.074E-04 total cpu time spent up to now is 5879.7 secs total energy = -4875.86979989 Ry Harris-Foulkes estimate = -4875.86982812 Ry estimated scf accuracy < 0.00210736 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #135 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5886.9 secs total energy = -4875.86981388 Ry Harris-Foulkes estimate = -4875.86981450 Ry estimated scf accuracy < 0.00002045 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #136 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5894.1 secs total energy = -4875.86981394 Ry Harris-Foulkes estimate = -4875.86981449 Ry estimated scf accuracy < 0.00001384 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #137 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5901.3 secs total energy = -4875.86981417 Ry Harris-Foulkes estimate = -4875.86981441 Ry estimated scf accuracy < 0.00001064 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #138 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5908.4 secs total energy = -4875.86981435 Ry Harris-Foulkes estimate = -4875.86981439 Ry estimated scf accuracy < 0.00000605 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #139 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5915.6 secs total energy = -4875.86981436 Ry Harris-Foulkes estimate = -4875.86981442 Ry estimated scf accuracy < 0.00000186 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #140 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5922.8 secs total energy = -4875.86981435 Ry Harris-Foulkes estimate = -4875.86981443 Ry estimated scf accuracy < 0.00000879 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #141 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5930.2 secs total energy = -4875.86981443 Ry Harris-Foulkes estimate = -4875.86981444 Ry estimated scf accuracy < 0.00000361 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #142 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5937.4 secs total energy = -4875.86981440 Ry Harris-Foulkes estimate = -4875.86981451 Ry estimated scf accuracy < 0.00000330 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #143 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5944.6 secs total energy = -4875.86981437 Ry Harris-Foulkes estimate = -4875.86981449 Ry estimated scf accuracy < 0.00000173 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #144 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5951.8 secs total energy = -4875.86981386 Ry Harris-Foulkes estimate = -4875.86981506 Ry estimated scf accuracy < 0.00006888 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #145 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5958.9 secs total energy = -4875.86981441 Ry Harris-Foulkes estimate = -4875.86981453 Ry estimated scf accuracy < 0.00000292 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #146 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5966.0 secs total energy = -4875.86981446 Ry Harris-Foulkes estimate = -4875.86981451 Ry estimated scf accuracy < 0.00000317 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #147 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5973.2 secs total energy = -4875.86981442 Ry Harris-Foulkes estimate = -4875.86981455 Ry estimated scf accuracy < 0.00000850 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #148 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5980.3 secs total energy = -4875.86981445 Ry Harris-Foulkes estimate = -4875.86981454 Ry estimated scf accuracy < 0.00000252 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #149 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5987.5 secs total energy = -4875.86981449 Ry Harris-Foulkes estimate = -4875.86981452 Ry estimated scf accuracy < 0.00000178 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #150 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 5994.6 secs total energy = -4875.86981446 Ry Harris-Foulkes estimate = -4875.86981453 Ry estimated scf accuracy < 0.00000291 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #151 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6001.7 secs total energy = -4875.86981447 Ry Harris-Foulkes estimate = -4875.86981452 Ry estimated scf accuracy < 0.00000123 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #152 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6008.8 secs total energy = -4875.86981445 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000391 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #153 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6015.9 secs total energy = -4875.86981443 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000243 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #154 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6023.0 secs total energy = -4875.86981433 Ry Harris-Foulkes estimate = -4875.86981468 Ry estimated scf accuracy < 0.00001801 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #155 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6030.1 secs total energy = -4875.86981450 Ry Harris-Foulkes estimate = -4875.86981453 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #156 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6037.3 secs total energy = -4875.86981451 Ry Harris-Foulkes estimate = -4875.86981452 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #157 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.25E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6044.5 secs total energy = -4875.86981453 Ry Harris-Foulkes estimate = -4875.86981452 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.17 Bohr mag/cell iteration #158 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.25E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6051.6 secs total energy = -4875.86981451 Ry Harris-Foulkes estimate = -4875.86981453 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #159 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.25E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6058.7 secs total energy = -4875.86981452 Ry Harris-Foulkes estimate = -4875.86981453 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #160 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6065.8 secs total energy = -4875.86981452 Ry Harris-Foulkes estimate = -4875.86981453 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #161 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6073.0 secs total energy = -4875.86981453 Ry Harris-Foulkes estimate = -4875.86981454 Ry estimated scf accuracy < 0.00000144 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #162 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6080.1 secs total energy = -4875.86981454 Ry Harris-Foulkes estimate = -4875.86981454 Ry estimated scf accuracy < 0.00000065 Ry total magnetization = 30.35 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #163 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6087.2 secs total energy = -4875.86981454 Ry Harris-Foulkes estimate = -4875.86981455 Ry estimated scf accuracy < 0.00000056 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #164 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6094.5 secs total energy = -4875.86981454 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #165 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6101.6 secs total energy = -4875.86981453 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000074 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #166 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6108.8 secs total energy = -4875.86981451 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #167 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.8 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6116.6 secs total energy = -4875.86981423 Ry Harris-Foulkes estimate = -4875.86981483 Ry estimated scf accuracy < 0.00004351 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #168 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.5 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6124.0 secs total energy = -4875.86981453 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000101 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #169 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6131.3 secs total energy = -4875.86981455 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000073 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #170 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6138.4 secs total energy = -4875.86981455 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #171 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6145.6 secs total energy = -4875.86981455 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #172 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6152.7 secs total energy = -4875.86981455 Ry Harris-Foulkes estimate = -4875.86981455 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #173 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6159.7 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #174 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6166.9 secs total energy = -4875.86981455 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #175 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6174.1 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #176 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6181.2 secs total energy = -4875.86981455 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #177 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6188.3 secs total energy = -4875.86981453 Ry Harris-Foulkes estimate = -4875.86981459 Ry estimated scf accuracy < 0.00000331 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #178 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6195.5 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #179 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6202.7 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #180 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6209.7 secs total energy = -4875.86981455 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #181 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6216.8 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #182 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6224.0 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #183 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6231.1 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #184 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6238.4 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #185 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6245.5 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #186 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6252.7 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #187 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6259.9 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #188 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6267.1 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #189 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6274.2 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #190 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6281.3 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #191 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6288.4 secs total energy = -4875.86981455 Ry Harris-Foulkes estimate = -4875.86981458 Ry estimated scf accuracy < 0.00000196 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #192 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6295.5 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #193 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6302.6 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #194 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6309.8 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #195 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6317.1 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #196 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.59E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6324.3 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981456 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #197 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.23E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6331.3 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #198 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.23E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6338.5 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #199 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.23E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6345.6 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #200 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7175 constr: 0.0000 atom: 2 charge: 7.3479 magn: 0.7227 constr: 0.0000 atom: 3 charge: 7.3368 magn: 0.6579 constr: 0.0000 atom: 4 charge: 7.3368 magn: 0.6590 constr: 0.0000 atom: 5 charge: 7.3388 magn: 0.6166 constr: 0.0000 atom: 6 charge: 7.3385 magn: 0.6258 constr: 0.0000 atom: 7 charge: 7.3390 magn: 0.6265 constr: 0.0000 atom: 8 charge: 7.3385 magn: 0.6220 constr: 0.0000 atom: 9 charge: 7.3330 magn: 0.6643 constr: 0.0000 atom: 10 charge: 7.3329 magn: 0.6590 constr: 0.0000 atom: 11 charge: 7.2996 magn: 0.6964 constr: 0.0000 atom: 12 charge: 7.2829 magn: 0.6513 constr: 0.0000 atom: 13 charge: 7.3478 magn: 0.7234 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7202 constr: 0.0000 atom: 15 charge: 7.3369 magn: 0.6562 constr: 0.0000 atom: 16 charge: 7.3370 magn: 0.6544 constr: 0.0000 atom: 17 charge: 7.3384 magn: 0.6288 constr: 0.0000 atom: 18 charge: 7.3384 magn: 0.6238 constr: 0.0000 atom: 19 charge: 7.3390 magn: 0.6354 constr: 0.0000 atom: 20 charge: 7.3390 magn: 0.6236 constr: 0.0000 atom: 21 charge: 7.3323 magn: 0.6504 constr: 0.0000 atom: 22 charge: 7.3343 magn: 0.6465 constr: 0.0000 atom: 23 charge: 7.3414 magn: 0.7076 constr: 0.0000 atom: 24 charge: 7.3381 magn: 0.6973 constr: 0.0000 atom: 25 charge: 7.3478 magn: 0.7247 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7205 constr: 0.0000 atom: 27 charge: 7.3369 magn: 0.6596 constr: 0.0000 atom: 28 charge: 7.3370 magn: 0.6536 constr: 0.0000 atom: 29 charge: 7.3384 magn: 0.6283 constr: 0.0000 atom: 30 charge: 7.3382 magn: 0.6221 constr: 0.0000 atom: 31 charge: 7.3383 magn: 0.6186 constr: 0.0000 atom: 32 charge: 7.3387 magn: 0.6286 constr: 0.0000 atom: 33 charge: 7.3347 magn: 0.6550 constr: 0.0000 atom: 34 charge: 7.3303 magn: 0.6540 constr: 0.0000 atom: 35 charge: 7.3333 magn: 0.6158 constr: 0.0000 atom: 36 charge: 7.3384 magn: 0.6986 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7217 constr: 0.0000 atom: 38 charge: 7.3478 magn: 0.7252 constr: 0.0000 atom: 39 charge: 7.3371 magn: 0.6554 constr: 0.0000 atom: 40 charge: 7.3370 magn: 0.6564 constr: 0.0000 atom: 41 charge: 7.3380 magn: 0.6323 constr: 0.0000 atom: 42 charge: 7.3384 magn: 0.6249 constr: 0.0000 atom: 43 charge: 7.3390 magn: 0.6231 constr: 0.0000 atom: 44 charge: 7.3391 magn: 0.6332 constr: 0.0000 atom: 45 charge: 7.3385 magn: 0.6440 constr: 0.0000 atom: 46 charge: 7.3352 magn: 0.6465 constr: 0.0000 atom: 47 charge: 7.3346 magn: 0.7070 constr: 0.0000 atom: 48 charge: 7.3398 magn: 0.7134 constr: 0.0000 atom: 49 charge: 1.2147 magn: 0.0095 constr: 0.0000 atom: 50 charge: 1.2715 magn: 0.0004 constr: 0.0000 atom: 51 charge: 0.3831 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4426 magn: 0.0007 constr: 0.0000 atom: 53 charge: 0.4638 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.4676 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 6352.8 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #201 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6360.0 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #202 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6367.1 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #203 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6374.3 secs total energy = -4875.86981456 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #204 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6381.4 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #205 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6388.6 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #206 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6395.7 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 8.0E-09 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #207 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6402.9 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 5.9E-09 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #208 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6410.1 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #209 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-12, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6417.3 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #210 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6424.4 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #211 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6431.5 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #212 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6438.6 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #213 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6445.8 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #214 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6453.0 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 9.2E-09 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #215 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6460.2 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #216 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6467.4 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 8.5E-09 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #217 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 total cpu time spent up to now is 6474.5 secs total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell iteration #218 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.073E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7175 constr: 0.0000 atom: 2 charge: 7.3479 magn: 0.7227 constr: 0.0000 atom: 3 charge: 7.3368 magn: 0.6579 constr: 0.0000 atom: 4 charge: 7.3368 magn: 0.6590 constr: 0.0000 atom: 5 charge: 7.3388 magn: 0.6166 constr: 0.0000 atom: 6 charge: 7.3385 magn: 0.6258 constr: 0.0000 atom: 7 charge: 7.3390 magn: 0.6265 constr: 0.0000 atom: 8 charge: 7.3385 magn: 0.6220 constr: 0.0000 atom: 9 charge: 7.3330 magn: 0.6643 constr: 0.0000 atom: 10 charge: 7.3329 magn: 0.6591 constr: 0.0000 atom: 11 charge: 7.2996 magn: 0.6964 constr: 0.0000 atom: 12 charge: 7.2829 magn: 0.6513 constr: 0.0000 atom: 13 charge: 7.3478 magn: 0.7234 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7202 constr: 0.0000 atom: 15 charge: 7.3369 magn: 0.6562 constr: 0.0000 atom: 16 charge: 7.3370 magn: 0.6544 constr: 0.0000 atom: 17 charge: 7.3384 magn: 0.6288 constr: 0.0000 atom: 18 charge: 7.3384 magn: 0.6238 constr: 0.0000 atom: 19 charge: 7.3390 magn: 0.6354 constr: 0.0000 atom: 20 charge: 7.3390 magn: 0.6236 constr: 0.0000 atom: 21 charge: 7.3323 magn: 0.6504 constr: 0.0000 atom: 22 charge: 7.3343 magn: 0.6465 constr: 0.0000 atom: 23 charge: 7.3414 magn: 0.7076 constr: 0.0000 atom: 24 charge: 7.3381 magn: 0.6973 constr: 0.0000 atom: 25 charge: 7.3478 magn: 0.7247 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7205 constr: 0.0000 atom: 27 charge: 7.3369 magn: 0.6596 constr: 0.0000 atom: 28 charge: 7.3370 magn: 0.6536 constr: 0.0000 atom: 29 charge: 7.3384 magn: 0.6283 constr: 0.0000 atom: 30 charge: 7.3382 magn: 0.6221 constr: 0.0000 atom: 31 charge: 7.3383 magn: 0.6186 constr: 0.0000 atom: 32 charge: 7.3387 magn: 0.6286 constr: 0.0000 atom: 33 charge: 7.3347 magn: 0.6550 constr: 0.0000 atom: 34 charge: 7.3303 magn: 0.6541 constr: 0.0000 atom: 35 charge: 7.3333 magn: 0.6159 constr: 0.0000 atom: 36 charge: 7.3384 magn: 0.6986 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7217 constr: 0.0000 atom: 38 charge: 7.3478 magn: 0.7253 constr: 0.0000 atom: 39 charge: 7.3371 magn: 0.6554 constr: 0.0000 atom: 40 charge: 7.3370 magn: 0.6564 constr: 0.0000 atom: 41 charge: 7.3380 magn: 0.6324 constr: 0.0000 atom: 42 charge: 7.3384 magn: 0.6249 constr: 0.0000 atom: 43 charge: 7.3390 magn: 0.6231 constr: 0.0000 atom: 44 charge: 7.3391 magn: 0.6332 constr: 0.0000 atom: 45 charge: 7.3385 magn: 0.6440 constr: 0.0000 atom: 46 charge: 7.3352 magn: 0.6465 constr: 0.0000 atom: 47 charge: 7.3346 magn: 0.7071 constr: 0.0000 atom: 48 charge: 7.3398 magn: 0.7135 constr: 0.0000 atom: 49 charge: 1.2147 magn: 0.0095 constr: 0.0000 atom: 50 charge: 1.2715 magn: 0.0004 constr: 0.0000 atom: 51 charge: 0.3831 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4426 magn: 0.0007 constr: 0.0000 atom: 53 charge: 0.4638 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.4676 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 6481.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0708 -14.0708 -8.1803 -7.5155 -6.3932 -6.1742 -5.4551 -4.1813 -3.5841 -3.5208 -3.5130 -3.5084 -3.3959 -2.8336 -2.8270 -2.8197 -2.8038 -2.6185 -2.2700 -2.2692 -2.2667 -2.2640 -2.0951 -2.0619 -2.0609 -2.0545 -2.0229 -2.0168 -2.0079 -2.0050 -1.9451 -1.9120 -1.9060 -1.8415 -1.6676 -1.6596 -1.6043 -1.5862 -1.5706 -1.5509 -1.4197 -1.3916 -1.3915 -1.3256 -1.2730 -1.2499 -1.2388 -1.2248 -1.2217 -1.2147 -1.1709 -1.1252 -1.1170 -1.1076 -1.1018 -1.0795 -0.9634 -0.8983 -0.8372 -0.8261 -0.8202 -0.7926 -0.7794 -0.7780 -0.7712 -0.7656 -0.6736 -0.6672 -0.6661 -0.6606 -0.6594 -0.6565 -0.6531 -0.6490 -0.6469 -0.6240 -0.5793 -0.5610 -0.5461 -0.5417 -0.5389 -0.5333 -0.5286 -0.5188 -0.4905 -0.4888 -0.4872 -0.4855 -0.4195 -0.2994 -0.2916 -0.2849 -0.2723 -0.2309 -0.2270 -0.2260 -0.2142 -0.1329 -0.1282 -0.1277 -0.1209 -0.0679 -0.0606 -0.0473 -0.0257 -0.0071 0.0332 0.0343 0.0354 0.0368 0.0379 0.0471 0.0565 0.0902 0.1186 0.1698 0.1726 0.1852 0.1903 0.1914 0.2087 0.2146 0.2169 0.2527 0.2629 0.2698 0.2725 0.2871 0.2938 0.3123 0.3309 0.4233 0.4287 0.4374 0.4388 0.4671 0.4713 0.5934 0.6148 0.6253 0.6337 0.6439 0.6964 0.7057 0.7127 0.7133 0.7160 0.7165 0.7348 0.7672 0.7841 0.7959 0.8326 0.8348 0.8373 0.8480 0.8512 0.8672 0.8945 0.9185 0.9236 0.9384 0.9391 0.9544 0.9619 0.9826 0.9860 0.9943 1.0015 1.0132 1.0150 1.0231 1.0241 1.0476 1.0651 1.0831 1.0938 1.0963 1.1181 1.1232 1.1309 1.1343 1.1422 1.1703 1.1859 1.1935 1.2056 1.2133 1.2233 1.2275 1.2412 1.2526 1.2671 1.2753 1.2805 1.2909 1.2963 1.3074 1.3903 1.3938 1.3963 1.4331 1.4488 1.4522 1.4548 1.4619 1.4631 1.4640 1.4671 1.4686 1.4692 1.5968 1.6176 1.6278 1.6365 1.6414 1.6425 1.6490 1.6568 1.6944 1.7207 1.7268 1.7662 1.7755 1.7871 1.7914 1.8001 1.8075 1.8157 1.8204 1.8261 1.8427 1.8600 1.8636 1.8734 1.8932 1.9400 1.9456 1.9494 1.9630 1.9653 1.9678 1.9704 1.9718 1.9780 2.0027 2.0101 2.0630 2.0644 2.0697 2.0738 2.0915 2.0930 2.1039 2.1291 2.1338 2.1556 2.1560 2.3689 2.3700 2.6747 2.6952 2.7001 2.7266 2.7767 2.7787 2.8024 2.8797 3.2334 3.3620 3.3681 3.3694 3.4259 3.5070 3.5282 3.5284 3.5613 3.7821 3.8015 3.8495 4.0447 4.2592 4.9760 5.3239 5.3370 5.4026 5.4652 5.4752 5.6836 5.9475 6.4024 6.5032 6.6200 6.8219 6.9238 6.9489 7.0102 7.0919 7.0930 7.0970 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0708 -14.0708 -8.1825 -7.5149 -6.2309 -5.9736 -5.1288 -4.9780 -4.1856 -3.9031 -3.4313 -3.2624 -3.2446 -2.9142 -2.6857 -2.6712 -2.6324 -2.6283 -2.4194 -2.4106 -2.3916 -2.3112 -2.1382 -2.1294 -2.0406 -2.0107 -1.9883 -1.9055 -1.8814 -1.8458 -1.8014 -1.7866 -1.7758 -1.7276 -1.6062 -1.5375 -1.5280 -1.4789 -1.4647 -1.4520 -1.4447 -1.4379 -1.4179 -1.3913 -1.3382 -1.2692 -1.2330 -1.2243 -1.2122 -1.1863 -1.1790 -1.1773 -1.1546 -1.1266 -1.1220 -1.0879 -1.0601 -1.0501 -1.0331 -1.0214 -1.0199 -1.0134 -0.9746 -0.9482 -0.9344 -0.8890 -0.8310 -0.7425 -0.7328 -0.6802 -0.6632 -0.6508 -0.6492 -0.6265 -0.6245 -0.6138 -0.6033 -0.5932 -0.5797 -0.5354 -0.4506 -0.4338 -0.4203 -0.4179 -0.3991 -0.3501 -0.3464 -0.3399 -0.2888 -0.2863 -0.2504 -0.2473 -0.2371 -0.2300 -0.1979 -0.1956 -0.1745 -0.1713 -0.1283 -0.0918 -0.0888 -0.0339 0.0187 0.0336 0.0403 0.0471 0.0533 0.0560 0.0631 0.0720 0.0789 0.0884 0.1133 0.1629 0.1781 0.1907 0.1976 0.2043 0.2114 0.2361 0.2444 0.2544 0.2621 0.2683 0.2767 0.2901 0.3119 0.3202 0.3649 0.3768 0.3893 0.3961 0.3981 0.4035 0.4066 0.4177 0.4307 0.4396 0.4667 0.5536 0.5623 0.5726 0.5763 0.5952 0.6017 0.6100 0.6213 0.6321 0.6392 0.6540 0.6580 0.6644 0.6881 0.7044 0.7466 0.8228 0.8322 0.8450 0.8542 0.8758 0.8831 0.8956 0.9028 0.9086 0.9120 0.9158 0.9255 0.9493 0.9963 1.0190 1.0408 1.0425 1.0629 1.0763 1.0914 1.1077 1.1460 1.1529 1.1650 1.1720 1.1814 1.2066 1.2220 1.2449 1.2560 1.2617 1.2871 1.2989 1.3186 1.3458 1.3670 1.3730 1.3830 1.3912 1.4054 1.4127 1.4251 1.4298 1.4386 1.4444 1.4649 1.4743 1.4888 1.5036 1.5102 1.5154 1.5251 1.5383 1.5474 1.5888 1.6014 1.6077 1.6217 1.6283 1.6335 1.6375 1.6448 1.6770 1.6863 1.7001 1.7166 1.7209 1.7270 1.7374 1.7579 1.7871 1.7883 1.7941 1.7952 1.7998 1.8105 1.8186 1.8246 1.8369 1.8434 1.8485 1.8664 1.8740 1.8793 1.9022 1.9045 1.9074 1.9118 1.9139 1.9412 1.9467 1.9626 1.9730 1.9747 1.9848 1.9918 2.0032 2.0322 2.0690 2.0792 2.0894 2.1378 2.1476 2.1947 2.3819 2.3883 2.4319 2.4359 2.5661 2.5752 2.6131 2.6346 2.6893 2.8277 3.0664 3.6028 3.6326 3.7914 3.8139 3.8761 3.9308 4.0754 4.2914 4.8008 4.8719 4.9087 5.1810 5.2078 5.2230 5.2530 5.3774 5.4345 5.6432 5.8501 6.0592 6.2690 6.3550 6.6642 6.7330 6.8340 6.9158 7.0338 7.1461 7.2184 7.2799 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0706 -14.0717 -8.1834 -7.5137 -6.1944 -5.6469 -4.8162 -4.6724 -4.6626 -3.9547 -3.9076 -3.8016 -3.6854 -3.3316 -3.1805 -2.8321 -2.7457 -2.4642 -2.2134 -2.1145 -2.1103 -1.8727 -1.8651 -1.8569 -1.8522 -1.8485 -1.8381 -1.7930 -1.7337 -1.7284 -1.7180 -1.7024 -1.6885 -1.6523 -1.5115 -1.4942 -1.4754 -1.4531 -1.4292 -1.4187 -1.4168 -1.3782 -1.3574 -1.3455 -1.3248 -1.3174 -1.2939 -1.2898 -1.2830 -1.2753 -1.2601 -1.2502 -1.2203 -1.2192 -1.2105 -1.2076 -1.1468 -1.1172 -1.1021 -1.0747 -1.0397 -1.0279 -0.9985 -0.9234 -0.9210 -0.8779 -0.8669 -0.8414 -0.8034 -0.7882 -0.7413 -0.7371 -0.7218 -0.6706 -0.6610 -0.6437 -0.6352 -0.6007 -0.5762 -0.4620 -0.4501 -0.4371 -0.4314 -0.4217 -0.4105 -0.4025 -0.3627 -0.3485 -0.3405 -0.3148 -0.3074 -0.2690 -0.2672 -0.2658 -0.1261 -0.1141 -0.1099 -0.0531 -0.0353 -0.0121 -0.0035 0.0059 0.0239 0.0301 0.0354 0.0431 0.0476 0.0752 0.0855 0.0913 0.0945 0.1011 0.1230 0.1342 0.1886 0.2043 0.2099 0.2211 0.2353 0.2717 0.2783 0.2803 0.2869 0.2977 0.3111 0.3190 0.3257 0.3329 0.3394 0.3506 0.3581 0.3648 0.3866 0.4056 0.4161 0.4284 0.4314 0.4402 0.4425 0.4537 0.5192 0.5289 0.5463 0.5574 0.5806 0.6073 0.6151 0.6281 0.6503 0.6699 0.6731 0.6829 0.6971 0.7091 0.7160 0.7340 0.7419 0.7952 0.8123 0.8285 0.8410 0.8698 0.8776 0.9032 0.9088 0.9149 0.9178 0.9218 0.9339 0.9440 0.9590 1.0008 1.0072 1.0220 1.0390 1.0514 1.0763 1.1027 1.1136 1.1237 1.1295 1.1801 1.1849 1.2005 1.2062 1.2331 1.2486 1.2651 1.2687 1.2827 1.2961 1.3079 1.3141 1.3292 1.3381 1.3433 1.3483 1.3532 1.3874 1.4080 1.4266 1.4348 1.4440 1.4819 1.4904 1.5019 1.5087 1.5134 1.5234 1.5537 1.5658 1.5703 1.5798 1.5840 1.5927 1.6039 1.6100 1.6191 1.6469 1.6743 1.6799 1.7107 1.7246 1.7340 1.7548 1.7756 1.8081 1.8249 1.8306 1.8484 1.8507 1.8682 1.8730 1.8764 1.8786 1.8931 1.8971 1.9008 1.9056 1.9090 1.9416 1.9528 1.9606 1.9734 1.9783 1.9826 1.9849 1.9877 1.9909 1.9950 1.9964 2.0009 2.0033 2.0054 2.0129 2.0451 2.0731 2.0908 2.0979 2.1162 2.5733 2.6083 2.7117 2.7227 2.8020 3.0829 3.3479 3.4017 3.8204 3.8238 3.9536 4.0355 4.1176 4.1366 4.3581 4.3870 4.4421 4.4930 4.5251 4.6593 4.7181 4.7452 5.2241 5.3900 5.5555 5.6925 5.7328 5.7568 5.7760 6.0614 6.1843 6.1960 6.2532 6.3466 6.5421 6.6039 6.6527 6.7850 6.9761 7.0228 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0707 -14.0718 -8.1815 -7.5143 -6.2146 -5.9756 -5.1313 -4.9815 -4.1940 -3.9069 -3.4293 -3.2613 -3.2472 -2.9151 -2.6851 -2.6704 -2.6309 -2.6293 -2.4199 -2.4103 -2.3941 -2.3114 -2.1389 -2.1278 -2.0392 -2.0080 -1.9874 -1.9053 -1.8831 -1.8458 -1.8035 -1.7863 -1.7754 -1.7335 -1.6011 -1.5401 -1.5150 -1.4783 -1.4663 -1.4543 -1.4452 -1.4381 -1.4174 -1.3875 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1.1651 1.1677 1.1773 1.2072 1.2265 1.2370 1.2497 1.2724 1.2817 1.3020 1.3199 1.3465 1.3660 1.3784 1.3852 1.3926 1.4038 1.4121 1.4239 1.4257 1.4418 1.4432 1.4619 1.4714 1.4945 1.5014 1.5116 1.5186 1.5248 1.5379 1.5468 1.5910 1.6022 1.6043 1.6210 1.6295 1.6319 1.6383 1.6490 1.6671 1.6808 1.6986 1.7166 1.7181 1.7267 1.7439 1.7574 1.7859 1.7881 1.7930 1.7982 1.8016 1.8112 1.8177 1.8279 1.8375 1.8412 1.8475 1.8596 1.8750 1.8788 1.9004 1.9046 1.9072 1.9123 1.9153 1.9399 1.9466 1.9626 1.9698 1.9745 1.9789 1.9884 2.0114 2.0331 2.0689 2.0780 2.0911 2.1379 2.1460 2.1954 2.3827 2.3905 2.4313 2.4371 2.5625 2.5791 2.5995 2.6286 2.6758 2.8395 3.0663 3.6004 3.6327 3.7588 3.8155 3.8486 3.9409 4.0831 4.2704 4.8232 4.8713 4.8960 5.1314 5.1987 5.2178 5.2347 5.4072 5.4724 5.6881 5.8644 6.1158 6.2892 6.3618 6.6490 6.7454 6.8493 6.8821 7.1354 7.1849 7.2837 7.3335 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0706 -14.0717 -8.1833 -7.5137 -6.1953 -5.6458 -4.8136 -4.6759 -4.6606 -3.9687 -3.9041 -3.7991 -3.6659 -3.3499 -3.1916 -2.8151 -2.7298 -2.4781 -2.2266 -2.1178 -2.1097 -1.8730 -1.8650 -1.8569 -1.8551 -1.8489 -1.8152 -1.7994 -1.7414 -1.7316 -1.7145 -1.7007 -1.6877 -1.6542 -1.4998 -1.4928 -1.4699 -1.4519 -1.4215 -1.4192 -1.4100 -1.3741 -1.3587 -1.3353 -1.3300 -1.3147 -1.3015 -1.2904 -1.2863 -1.2768 -1.2747 -1.2399 -1.2211 -1.2195 -1.2082 -1.2064 -1.1778 -1.1232 -1.0839 -1.0754 -1.0449 -1.0238 -1.0073 -0.9214 -0.9183 -0.8701 -0.8680 -0.8369 -0.8088 -0.7910 -0.7462 -0.7355 -0.7330 -0.6629 -0.6599 -0.6374 -0.6198 -0.6052 -0.5843 -0.4601 -0.4510 -0.4371 -0.4301 -0.4256 -0.4143 -0.4038 -0.3662 -0.3519 -0.3258 -0.3174 -0.3132 -0.2689 -0.2679 -0.2651 -0.1254 -0.1203 -0.1086 -0.0571 -0.0345 -0.0130 -0.0024 0.0052 0.0178 0.0298 0.0373 0.0437 0.0488 0.0778 0.0853 0.0933 0.0979 0.1011 0.1209 0.1327 0.1888 0.2013 0.2043 0.2140 0.2338 0.2646 0.2757 0.2821 0.2834 0.2965 0.3130 0.3203 0.3260 0.3311 0.3405 0.3489 0.3614 0.3642 0.4017 0.4122 0.4241 0.4295 0.4367 0.4413 0.4442 0.4506 0.5217 0.5342 0.5492 0.5560 0.5724 0.5994 0.6101 0.6268 0.6636 0.6711 0.6733 0.6842 0.6935 0.7078 0.7137 0.7183 0.7442 0.7872 0.8218 0.8356 0.8537 0.8706 0.8747 0.9037 0.9087 0.9148 0.9201 0.9289 0.9396 0.9438 0.9619 1.0071 1.0155 1.0226 1.0344 1.0517 1.0878 1.0997 1.1125 1.1212 1.1426 1.1790 1.1923 1.2001 1.2053 1.2240 1.2457 1.2597 1.2791 1.2820 1.2961 1.3042 1.3148 1.3237 1.3369 1.3421 1.3511 1.3556 1.3826 1.4003 1.4198 1.4291 1.4413 1.4810 1.4957 1.4990 1.5115 1.5208 1.5334 1.5486 1.5666 1.5726 1.5812 1.5876 1.5922 1.6047 1.6125 1.6207 1.6295 1.6476 1.6801 1.7172 1.7332 1.7410 1.7538 1.7879 1.8052 1.8242 1.8259 1.8476 1.8523 1.8693 1.8727 1.8749 1.8886 1.8932 1.8969 1.9000 1.9060 1.9164 1.9243 1.9539 1.9634 1.9693 1.9801 1.9815 1.9854 1.9886 1.9920 1.9946 1.9974 2.0009 2.0044 2.0096 2.0122 2.0436 2.0687 2.0757 2.0980 2.1041 2.5602 2.6304 2.7013 2.7182 2.8205 3.0480 3.3337 3.3899 3.8240 3.8251 3.9543 4.0692 4.1292 4.1545 4.3313 4.3639 4.3917 4.4926 4.5232 4.6788 4.7193 4.7904 5.2585 5.4788 5.6038 5.6904 5.7326 5.7481 5.7955 6.0548 6.1628 6.1989 6.2041 6.2954 6.4768 6.6238 6.6454 6.6991 7.0187 7.0388 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0600 -14.0595 -8.1778 -7.5045 -6.4366 -6.1781 -5.5014 -4.2090 -3.5785 -3.5289 -3.5216 -3.5167 -3.3673 -2.8127 -2.8051 -2.7971 -2.7780 -2.5451 -1.9195 -1.9168 -1.9123 -1.9106 -1.8586 -1.8353 -1.7999 -1.7932 -1.7726 -1.7523 -1.7499 -1.7337 -1.7328 -1.6925 -1.6879 -1.6820 -1.3870 -1.2612 -1.2553 -1.1088 -1.0631 -1.0629 -1.0355 -1.0162 -1.0149 -0.9813 -0.9213 -0.9172 -0.8943 -0.8192 -0.7538 -0.7339 -0.7192 -0.6950 -0.6873 -0.6731 -0.6658 -0.6115 -0.5921 -0.4532 -0.4397 -0.4227 -0.4031 -0.3009 -0.1727 -0.1709 -0.1647 -0.1601 -0.1362 -0.1298 -0.1268 -0.1220 -0.0979 -0.0773 -0.0529 -0.0509 -0.0488 -0.0454 -0.0271 -0.0136 -0.0013 0.0190 0.0357 0.0374 0.0424 0.0521 0.0616 0.0623 0.0626 0.0652 0.2150 0.2228 0.2238 0.2327 0.2436 0.2628 0.2689 0.2706 0.2785 0.4066 0.4108 0.4233 0.4280 0.5047 0.5184 0.5356 0.5600 0.5664 0.5682 0.5799 0.5840 0.6033 0.6261 0.6381 0.6459 0.6874 0.7522 0.7680 0.7936 0.7972 0.8012 0.8058 0.8106 0.8629 0.8649 0.8749 0.8791 0.8910 0.8982 0.9007 0.9047 0.9094 0.9203 1.0195 1.0360 1.0511 1.0634 1.0782 1.0847 1.0907 1.0917 1.1903 1.1922 1.2217 1.3122 1.3440 1.3719 1.3836 1.4011 1.4264 1.4331 1.4344 1.4347 1.4349 1.4380 1.4858 1.4998 1.5115 1.5194 1.5208 1.5232 1.5240 1.5263 1.5414 1.5757 1.5826 1.5937 1.5947 1.6087 1.6338 1.6465 1.6557 1.6561 1.6777 1.7018 1.7293 1.7321 1.7339 1.7373 1.7427 1.7431 1.7624 1.7873 1.7919 1.8007 1.8078 1.8405 1.8429 1.8477 1.8492 1.8610 1.8699 1.8779 1.8984 1.9021 1.9267 1.9302 1.9350 1.9377 1.9416 1.9626 2.0004 2.0075 2.0725 2.0810 2.1014 2.1183 2.1781 2.1880 2.1961 2.2028 2.2054 2.2082 2.2094 2.2121 2.2180 2.2220 2.2303 2.2683 2.2801 2.2830 2.3069 2.3570 2.3730 2.3943 2.4981 2.5428 2.5500 2.5594 2.5637 2.5817 2.5914 2.5981 2.6044 2.6061 2.6115 2.6158 2.6192 2.6229 2.6251 2.6417 2.6667 2.6698 2.7146 2.7228 2.7240 2.7375 2.7380 2.7478 2.7543 2.8567 2.8602 2.8646 2.8671 2.8696 2.8911 2.8918 2.8954 2.9179 2.9436 3.0493 3.0600 3.0837 3.1136 3.1879 3.2110 3.2441 3.2646 3.2824 3.3274 3.4857 3.7697 3.7798 3.7847 3.8443 4.0092 4.0108 4.0118 4.0239 4.2134 4.2357 4.2427 4.2878 4.4162 5.0168 5.4762 5.4900 5.5646 5.6044 5.6519 5.8285 6.0133 6.4612 6.5358 6.7030 6.9014 6.9956 7.0168 7.0720 7.2313 7.2383 7.2992 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0600 -14.0595 -8.1801 -7.5040 -6.2324 -6.0173 -5.1741 -5.0228 -4.2176 -3.9201 -3.4015 -3.2546 -3.2317 -2.8993 -2.6207 -2.6037 -2.5474 -2.5421 -2.3219 -2.2061 -2.1972 -2.1546 -1.8326 -1.8048 -1.7969 -1.7728 -1.7116 -1.6783 -1.5812 -1.5566 -1.5318 -1.5042 -1.4206 -1.3712 -1.2576 -1.2153 -1.0976 -1.0786 -1.0537 -1.0465 -1.0285 -0.9629 -0.9277 -0.9184 -0.9102 -0.9029 -0.8941 -0.8242 -0.7346 -0.6981 -0.6711 -0.6592 -0.6543 -0.6334 -0.6275 -0.6250 -0.5966 -0.5879 -0.5814 -0.5750 -0.5677 -0.5380 -0.5056 -0.4656 -0.3751 -0.3471 -0.2436 -0.2232 -0.2210 -0.2044 -0.1946 -0.1402 -0.1250 -0.1214 -0.1044 -0.0872 -0.0754 -0.0709 -0.0409 0.0286 0.1155 0.1317 0.1362 0.1646 0.1672 0.1738 0.1837 0.1901 0.2376 0.2519 0.2607 0.2806 0.2832 0.2879 0.2947 0.3007 0.4096 0.4155 0.4294 0.4590 0.5420 0.5478 0.5680 0.5907 0.5971 0.5999 0.6272 0.6317 0.6342 0.6383 0.6395 0.6583 0.6851 0.7499 0.7585 0.7676 0.7699 0.7948 0.8087 0.8225 0.8431 0.8506 0.8557 0.8594 0.8809 0.9009 0.9051 0.9281 0.9510 0.9703 1.0045 1.0092 1.0406 1.0497 1.0576 1.0685 1.0820 1.1035 1.1714 1.1798 1.1900 1.2016 1.2140 1.2244 1.2388 1.2456 1.2540 1.2685 1.2850 1.2959 1.2984 1.3108 1.3235 1.3554 1.3626 1.4325 1.4440 1.4503 1.4596 1.4689 1.5051 1.5127 1.5206 1.5245 1.5292 1.5452 1.5872 1.6139 1.6297 1.6460 1.6596 1.6603 1.6756 1.6922 1.7055 1.7234 1.7489 1.7792 1.7962 1.8038 1.8099 1.8304 1.8595 1.8724 1.8916 1.8996 1.9260 1.9342 1.9526 1.9551 1.9795 1.9916 2.0119 2.0403 2.0490 2.0805 2.0849 2.0916 2.0963 2.1249 2.1405 2.1577 2.1640 2.1959 2.2019 2.2134 2.2156 2.2242 2.2624 2.2671 2.2756 2.2816 2.2884 2.2923 2.3008 2.3076 2.3319 2.3519 2.3710 2.4049 2.4233 2.4293 2.4346 2.4396 2.4582 2.4685 2.4766 2.4837 2.4913 2.4953 2.5006 2.5226 2.5239 2.5307 2.5500 2.5629 2.5895 2.6048 2.6291 2.6398 2.6440 2.6551 2.6631 2.6682 2.6701 2.6838 2.7067 2.7179 2.7273 2.7402 2.7512 2.7561 2.7598 2.8127 2.8639 2.8793 2.8889 2.9488 2.9951 3.0033 3.0074 3.0178 3.0299 3.0986 3.1363 3.1454 3.1956 3.2417 3.3280 3.5346 3.8815 3.9231 4.0837 4.1250 4.1882 4.2118 4.3532 4.6592 4.9229 5.0637 5.1175 5.3575 5.4166 5.5257 5.5514 5.5806 5.6238 5.7896 6.0461 6.1637 6.2948 6.4690 6.7560 6.8336 6.9220 6.9963 7.1289 7.2522 7.2973 7.3049 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0598 -14.0605 -8.1811 -7.5028 -6.1884 -5.6950 -4.8571 -4.7113 -4.7012 -3.9666 -3.9255 -3.8126 -3.6842 -3.3026 -3.1240 -2.7842 -2.6860 -2.2789 -2.0976 -1.9392 -1.9327 -1.6766 -1.5756 -1.5166 -1.5139 -1.4996 -1.4830 -1.4772 -1.4709 -1.4618 -1.4447 -1.3888 -1.3625 -1.3588 -1.2338 -1.0778 -1.0739 -1.0532 -1.0332 -1.0263 -1.0252 -0.9549 -0.9281 -0.8952 -0.8939 -0.8831 -0.8491 -0.8383 -0.8151 -0.8047 -0.8032 -0.7835 -0.7385 -0.7283 -0.7178 -0.6767 -0.6621 -0.6539 -0.5856 -0.5752 -0.5589 -0.4866 -0.4827 -0.4792 -0.4754 -0.4541 -0.4288 -0.3991 -0.3358 -0.3238 -0.2026 -0.1990 -0.1679 -0.1577 -0.1488 -0.1217 -0.1152 -0.0974 -0.0577 -0.0449 0.0198 0.0404 0.0592 0.0652 0.1132 0.1367 0.1764 0.1913 0.2666 0.2756 0.2832 0.2960 0.3218 0.3226 0.4353 0.4564 0.4740 0.4943 0.4998 0.5262 0.5319 0.5383 0.5534 0.5660 0.5786 0.6066 0.6135 0.6206 0.6290 0.6359 0.6435 0.6481 0.6706 0.6865 0.7256 0.7332 0.7465 0.8158 0.8576 0.8717 0.8924 0.9005 0.9134 0.9189 0.9263 0.9391 0.9524 0.9556 0.9860 0.9995 1.0131 1.0143 1.0188 1.0469 1.0530 1.0734 1.0773 1.0845 1.0862 1.0917 1.1484 1.1674 1.1953 1.2123 1.2193 1.2284 1.2440 1.2545 1.2633 1.2795 1.2850 1.2946 1.3149 1.3366 1.3439 1.3505 1.3718 1.4018 1.4627 1.4771 1.4873 1.4967 1.5075 1.5395 1.5446 1.5543 1.5776 1.5871 1.5939 1.5946 1.6017 1.6459 1.6663 1.6816 1.6891 1.7037 1.7128 1.7518 1.7629 1.7696 1.7734 1.8120 1.8148 1.8225 1.8272 1.8531 1.8928 1.9080 1.9225 1.9336 1.9550 1.9719 1.9912 2.0054 2.0105 2.0118 2.0308 2.0379 2.0485 2.0718 2.0834 2.1032 2.1255 2.1286 2.1385 2.1653 2.1771 2.1941 2.2202 2.2379 2.2457 2.2527 2.2557 2.2585 2.2862 2.2912 2.2954 2.3000 2.3157 2.3472 2.3721 2.3831 2.3970 2.4263 2.4605 2.4745 2.4897 2.5107 2.5436 2.5574 2.5661 2.5855 2.5950 2.6010 2.6039 2.6158 2.6175 2.6231 2.6286 2.6308 2.6560 2.7032 2.7193 2.7256 2.7334 2.7341 2.7409 2.7480 2.7537 2.7566 2.7578 2.7641 2.7779 2.7830 2.7994 2.8186 2.8237 2.8648 2.8823 2.8836 3.0903 3.1206 3.2037 3.2508 3.2708 3.4598 3.7942 3.8448 4.2419 4.2788 4.2837 4.3345 4.5136 4.5351 4.5771 4.7122 4.7355 4.7533 4.7714 4.8792 4.9785 5.0067 5.3306 5.5357 5.6844 5.9236 5.9668 5.9800 6.0033 6.1753 6.2938 6.4184 6.4650 6.4835 6.6217 6.6785 6.8566 6.9545 7.0792 7.1714 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0599 -14.0605 -8.1790 -7.5033 -6.2154 -6.0190 -5.1767 -5.0264 -4.2257 -3.9246 -3.4002 -3.2533 -3.2350 -2.8995 -2.6192 -2.6029 -2.5462 -2.5433 -2.3250 -2.2058 -2.1967 -2.1551 -1.8268 -1.8040 -1.7962 -1.7725 -1.7112 -1.6830 -1.5812 -1.5566 -1.5401 -1.5061 -1.4115 -1.3709 -1.2432 -1.2173 -1.0996 -1.0776 -1.0512 -1.0472 -1.0282 -0.9630 -0.9294 -0.9186 -0.9114 -0.9020 -0.8952 -0.8221 -0.7351 -0.6961 -0.6726 -0.6601 -0.6493 -0.6326 -0.6285 -0.6261 -0.5961 -0.5881 -0.5858 -0.5733 -0.5647 -0.5376 -0.5102 -0.4707 -0.3776 -0.3480 -0.2413 -0.2252 -0.2194 -0.2031 -0.1958 -0.1419 -0.1265 -0.1197 -0.0997 -0.0906 -0.0727 -0.0710 -0.0435 0.0298 0.1163 0.1331 0.1368 0.1647 0.1665 0.1785 0.1818 0.1876 0.2384 0.2555 0.2577 0.2795 0.2833 0.2892 0.2929 0.3016 0.4082 0.4151 0.4269 0.4638 0.5377 0.5493 0.5681 0.5907 0.5968 0.6016 0.6235 0.6282 0.6334 0.6394 0.6490 0.6594 0.7010 0.7389 0.7459 0.7690 0.7728 0.7967 0.8102 0.8164 0.8465 0.8479 0.8542 0.8574 0.8784 0.9009 0.9031 0.9252 0.9503 0.9696 1.0035 1.0103 1.0403 1.0506 1.0575 1.0688 1.0957 1.1046 1.1709 1.1798 1.1914 1.2082 1.2187 1.2250 1.2332 1.2415 1.2508 1.2647 1.2803 1.2884 1.2995 1.3131 1.3229 1.3500 1.3659 1.4275 1.4449 1.4471 1.4552 1.4810 1.4957 1.5108 1.5190 1.5206 1.5295 1.5532 1.5834 1.6066 1.6308 1.6456 1.6591 1.6620 1.6765 1.6853 1.7016 1.7214 1.7504 1.7707 1.7932 1.8066 1.8147 1.8259 1.8572 1.8634 1.8916 1.9076 1.9225 1.9384 1.9530 1.9575 1.9785 1.9936 2.0102 2.0390 2.0511 2.0821 2.0856 2.0911 2.0985 2.1228 2.1474 2.1572 2.1647 2.1928 2.1998 2.2056 2.2180 2.2309 2.2647 2.2673 2.2756 2.2832 2.2874 2.2927 2.3032 2.3064 2.3249 2.3521 2.3628 2.4073 2.4243 2.4296 2.4340 2.4411 2.4606 2.4681 2.4738 2.4820 2.4898 2.4954 2.5093 2.5201 2.5224 2.5288 2.5547 2.5624 2.5926 2.6007 2.6275 2.6392 2.6497 2.6520 2.6613 2.6688 2.6719 2.6800 2.7081 2.7109 2.7273 2.7427 2.7508 2.7566 2.7606 2.8028 2.8695 2.8747 2.8914 2.9476 2.9951 3.0035 3.0094 3.0175 3.0300 3.0897 3.1381 3.1420 3.1784 3.2402 3.3401 3.5334 3.8811 3.9181 4.0760 4.1105 4.1458 4.2270 4.3661 4.6444 4.9419 5.0691 5.1062 5.3023 5.4246 5.5234 5.5545 5.5665 5.6879 5.8749 6.0492 6.2114 6.3086 6.4741 6.7311 6.8347 6.9053 6.9767 7.2273 7.2858 7.3289 7.3691 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0599 -14.0604 -8.1810 -7.5027 -6.1894 -5.6938 -4.8542 -4.7145 -4.6998 -3.9827 -3.9216 -3.8091 -3.6629 -3.3200 -3.1425 -2.7651 -2.6614 -2.3011 -2.1173 -1.9417 -1.9343 -1.6075 -1.5852 -1.5434 -1.5138 -1.5117 -1.5001 -1.4753 -1.4735 -1.4636 -1.4429 -1.3887 -1.3681 -1.3615 -1.1596 -1.0768 -1.0738 -1.0533 -1.0305 -1.0254 -1.0120 -0.9658 -0.9366 -0.8969 -0.8942 -0.8848 -0.8824 -0.8390 -0.8132 -0.8072 -0.8034 -0.7899 -0.7567 -0.7296 -0.7177 -0.6792 -0.6664 -0.6210 -0.5884 -0.5805 -0.5571 -0.4901 -0.4821 -0.4779 -0.4736 -0.4543 -0.4212 -0.3998 -0.3449 -0.3221 -0.2150 -0.2058 -0.1646 -0.1547 -0.1497 -0.1228 -0.1166 -0.0677 -0.0586 -0.0448 0.0266 0.0401 0.0529 0.0717 0.0893 0.1356 0.1745 0.1929 0.2665 0.2729 0.2784 0.2963 0.3216 0.3228 0.4425 0.4518 0.4765 0.4933 0.5001 0.5275 0.5337 0.5376 0.5503 0.5667 0.5813 0.6049 0.6144 0.6183 0.6270 0.6341 0.6475 0.6528 0.6731 0.6832 0.7222 0.7328 0.7459 0.8044 0.8600 0.8714 0.8922 0.9006 0.9047 0.9190 0.9268 0.9391 0.9538 0.9581 0.9980 1.0093 1.0114 1.0148 1.0338 1.0457 1.0667 1.0739 1.0760 1.0796 1.0894 1.0958 1.1465 1.1638 1.1884 1.1953 1.2176 1.2271 1.2416 1.2515 1.2551 1.2792 1.2849 1.2981 1.3224 1.3295 1.3486 1.3529 1.3855 1.4063 1.4652 1.4814 1.4882 1.4961 1.5109 1.5353 1.5441 1.5589 1.5731 1.5860 1.5934 1.5945 1.6015 1.6437 1.6737 1.6836 1.6869 1.7012 1.7255 1.7495 1.7626 1.7687 1.7804 1.8137 1.8188 1.8229 1.8338 1.8412 1.8887 1.9006 1.9237 1.9327 1.9626 1.9727 1.9875 2.0007 2.0080 2.0156 2.0289 2.0358 2.0520 2.0618 2.0781 2.0980 2.1224 2.1271 2.1460 2.1630 2.1851 2.2097 2.2242 2.2417 2.2451 2.2502 2.2540 2.2639 2.2715 2.2923 2.2942 2.3043 2.3140 2.3473 2.3566 2.3862 2.4032 2.4131 2.4659 2.4738 2.4908 2.5235 2.5460 2.5582 2.5743 2.5856 2.5925 2.5984 2.6084 2.6160 2.6198 2.6212 2.6258 2.6314 2.6553 2.7044 2.7178 2.7263 2.7321 2.7357 2.7412 2.7454 2.7536 2.7564 2.7603 2.7632 2.7762 2.7816 2.7963 2.8026 2.8206 2.8642 2.8711 2.8833 3.0975 3.1182 3.2226 3.2453 3.2678 3.4250 3.7810 3.8341 4.2496 4.2800 4.2819 4.3826 4.4915 4.5279 4.5800 4.6725 4.7166 4.7568 4.7685 4.9110 4.9833 5.0350 5.3656 5.6187 5.7159 5.9246 5.9690 5.9812 6.0186 6.1646 6.2439 6.3651 6.4626 6.4696 6.5829 6.6612 6.8502 6.8808 7.1190 7.2293 the Fermi energy is 2.5503 ev ! total energy = -4875.86981457 Ry Harris-Foulkes estimate = -4875.86981457 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70103.85647233 Ry hartree contribution = 35592.88122717 Ry xc contribution = -2021.85423270 Ry ewald contribution = 31659.24851790 Ry Dispersion Correction = -2.22640970 Ry smearing contrib. (-TS) = -0.06244490 Ry total magnetization = 30.36 Bohr mag/cell absolute magnetization = 35.18 Bohr mag/cell convergence has been achieved in 218 iterations negative rho (up, down): 6.553E-04 5.073E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00013041 0.00026240 0.00758409 atom 2 type 1 force = -0.00015120 -0.00009201 0.00754704 atom 3 type 1 force = -0.00027906 0.00001478 0.00709792 atom 4 type 1 force = 0.00008758 -0.00026847 0.00753494 atom 5 type 1 force = 0.00086623 -0.00063902 -0.00393385 atom 6 type 1 force = 0.00003236 -0.00052256 -0.00317925 atom 7 type 1 force = 0.00084142 0.00041468 -0.00267268 atom 8 type 1 force = 0.00145199 0.00026269 -0.00289346 atom 9 type 1 force = 0.00329008 0.00102168 -0.00553920 atom 10 type 1 force = 0.00051355 -0.00236416 -0.00660967 atom 11 type 1 force = 0.00365232 -0.00143160 -0.00645132 atom 12 type 1 force = 0.00256130 0.00402060 -0.00148496 atom 13 type 1 force = -0.00001612 -0.00007630 0.00761795 atom 14 type 1 force = 0.00018498 -0.00004185 0.00749152 atom 15 type 1 force = 0.00001741 0.00002269 0.00729239 atom 16 type 1 force = 0.00029976 0.00022042 0.00676672 atom 17 type 1 force = -0.00045349 -0.00036656 -0.00279229 atom 18 type 1 force = 0.00058457 -0.00002285 -0.00283598 atom 19 type 1 force = 0.00024964 0.00030112 -0.00359600 atom 20 type 1 force = -0.00008853 -0.00069578 -0.00386608 atom 21 type 1 force = 0.00173961 0.00032483 -0.00492624 atom 22 type 1 force = 0.00068819 -0.00017116 -0.00366101 atom 23 type 1 force = 0.00227194 0.00080524 -0.00483428 atom 24 type 1 force = 0.00133921 -0.00094602 -0.00462326 atom 25 type 1 force = -0.00001913 -0.00007124 0.00764213 atom 26 type 1 force = 0.00026797 -0.00015856 0.00754990 atom 27 type 1 force = 0.00028819 0.00025150 0.00706978 atom 28 type 1 force = -0.00007337 -0.00006989 0.00680630 atom 29 type 1 force = -0.00026898 -0.00043189 -0.00277864 atom 30 type 1 force = -0.00013015 0.00084376 -0.00250129 atom 31 type 1 force = 0.00048175 -0.00067612 -0.00345185 atom 32 type 1 force = 0.00148517 -0.00017799 -0.00350203 atom 33 type 1 force = 0.00130718 -0.00023574 -0.00396905 atom 34 type 1 force = 0.00312659 -0.00012165 -0.00416519 atom 35 type 1 force = -0.00087783 -0.00077036 -0.00552711 atom 36 type 1 force = -0.00025975 0.00022948 -0.00376782 atom 37 type 1 force = -0.00011377 0.00021130 0.00748846 atom 38 type 1 force = -0.00001469 -0.00001108 0.00758205 atom 39 type 1 force = 0.00005684 -0.00022170 0.00671379 atom 40 type 1 force = -0.00023880 -0.00000436 0.00701438 atom 41 type 1 force = 0.00052809 0.00035152 -0.00252745 atom 42 type 1 force = -0.00037438 -0.00100735 -0.00251494 atom 43 type 1 force = 0.00089771 -0.00004185 -0.00349169 atom 44 type 1 force = 0.00037452 -0.00008149 -0.00304316 atom 45 type 1 force = 0.00196380 0.00016666 -0.00269399 atom 46 type 1 force = 0.00214037 0.00024852 -0.00294701 atom 47 type 1 force = 0.00228125 -0.00032705 -0.00494144 atom 48 type 1 force = 0.00285906 -0.00188407 -0.00509822 atom 49 type 2 force = -0.03471282 -0.01734273 -0.01689923 atom 50 type 2 force = 0.00511982 -0.00129229 0.01723009 atom 51 type 3 force = 0.00903033 0.02555061 0.00045127 atom 52 type 3 force = -0.00679297 -0.00546139 0.00049259 atom 53 type 3 force = -0.00502143 -0.01091386 -0.00081508 atom 54 type 3 force = -0.00286391 0.01341652 0.00356138 Total force = 0.061812 Total SCF correction = 0.000184 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.553E-04 5.073E-04 total stress (Ry/bohr**3) (kbar) P= -33.78 -0.00028318 -0.00000185 -0.00002346 -41.66 -0.27 -3.45 -0.00000185 -0.00027784 0.00000227 -0.27 -40.87 0.33 -0.00002346 0.00000227 -0.00012781 -3.45 0.33 -18.80 number of scf cycles = 7 number of bfgs steps = 6 energy old = -4875.8645820638 Ry energy new = -4875.8698145653 Ry CASE: energy _new < energy _old new trust radius = 0.1130961971 bohr new conv_thr = 0.0000000035 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767816678 3.515389887 5.242255571 Ni 3.515002811 1.760935033 5.251851782 Ni 3.506061036 3.514430989 7.006519969 Ni 1.807127498 1.771649792 7.022473235 Ni 1.763142708 3.523063860 8.739754591 Ni 3.626867662 1.679823612 8.703912285 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.763808205 7.038780693 5.252535785 Ni 3.513934974 5.272906591 5.246357315 Ni 3.520847124 7.032859112 6.975466744 Ni 1.765363400 5.277860872 6.987880067 Ni 1.756731277 7.030738371 8.697071198 Ni 3.530627109 5.313734109 8.668409754 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.280138521 3.515576683 5.253528588 Ni 7.049294123 1.761240183 5.249292273 Ni 7.085108332 3.515941769 6.977427216 Ni 5.301792338 1.744806750 6.953560869 Ni 5.351820354 3.537542435 8.595653793 Ni 7.069758301 1.738513109 8.668052716 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.275660843 7.029938388 5.237429605 Ni 7.040999729 5.274653995 5.242971162 Ni 7.048923411 7.031323667 6.963044897 Ni 5.274469494 5.266095518 6.951115605 Ni 5.324991290 6.995645955 8.652730668 Ni 7.045421664 5.292290522 8.681971709 N 4.498030098 2.584387124 10.572404671 N 3.252950566 3.200471805 11.002661109 H 5.235928550 3.300359935 10.576386691 H 4.861548528 1.834862280 11.173273517 H 3.397778809 3.807914087 11.826716477 H 2.616685306 2.408934157 11.198177981 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001153 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001131 negative rho (up, down): 6.657E-04 5.334E-04 total cpu time spent up to now is 6514.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 7.624E-04 6.085E-04 total cpu time spent up to now is 6537.9 secs total energy = -4875.84449970 Ry Harris-Foulkes estimate = -4875.87775628 Ry estimated scf accuracy < 0.09717697 Ry total magnetization = 30.32 Bohr mag/cell absolute magnetization = 35.13 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 6.3 negative rho (up, down): 7.914E-04 1.149E-03 total cpu time spent up to now is 6552.7 secs total energy = -4875.57630428 Ry Harris-Foulkes estimate = -4876.26802745 Ry estimated scf accuracy < 53.27522461 Ry total magnetization = 30.02 Bohr mag/cell absolute magnetization = 34.82 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 7.9 negative rho (up, down): 8.590E-04 1.288E-03 total cpu time spent up to now is 6566.7 secs total energy = -4875.78256694 Ry Harris-Foulkes estimate = -4875.96972596 Ry estimated scf accuracy < 11.86376811 Ry total magnetization = 29.55 Bohr mag/cell absolute magnetization = 34.53 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 4.6 negative rho (up, down): 9.299E-04 1.232E-03 total cpu time spent up to now is 6577.0 secs total energy = -4875.86930433 Ry Harris-Foulkes estimate = -4875.88307287 Ry estimated scf accuracy < 0.48333288 Ry total magnetization = 30.31 Bohr mag/cell absolute magnetization = 35.14 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 1.0 negative rho (up, down): 9.724E-04 1.193E-03 total cpu time spent up to now is 6584.1 secs total energy = -4875.87577533 Ry Harris-Foulkes estimate = -4875.87662498 Ry estimated scf accuracy < 0.01855437 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 3.0 negative rho (up, down): 8.048E-04 9.114E-04 total cpu time spent up to now is 6593.8 secs total energy = -4875.87608518 Ry Harris-Foulkes estimate = -4875.87642197 Ry estimated scf accuracy < 0.00688374 Ry total magnetization = 30.31 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 6.5 negative rho (up, down): 7.267E-04 7.486E-04 total cpu time spent up to now is 6607.6 secs total energy = -4875.87608295 Ry Harris-Foulkes estimate = -4875.87677668 Ry estimated scf accuracy < 0.02105835 Ry total magnetization = 30.31 Bohr mag/cell absolute magnetization = 35.13 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 1.1 negative rho (up, down): 7.007E-04 6.627E-04 total cpu time spent up to now is 6614.9 secs total energy = -4875.87636110 Ry Harris-Foulkes estimate = -4875.87659876 Ry estimated scf accuracy < 0.01800329 Ry total magnetization = 30.32 Bohr mag/cell absolute magnetization = 35.13 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 1.0 negative rho (up, down): 6.791E-04 5.990E-04 total cpu time spent up to now is 6622.1 secs total energy = -4875.87634735 Ry Harris-Foulkes estimate = -4875.87653269 Ry estimated scf accuracy < 0.01020373 Ry total magnetization = 30.31 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 2.3 negative rho (up, down): 6.609E-04 5.524E-04 total cpu time spent up to now is 6632.4 secs total energy = -4875.87639441 Ry Harris-Foulkes estimate = -4875.87648640 Ry estimated scf accuracy < 0.00161732 Ry total magnetization = 30.30 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 1.0 negative rho (up, down): 6.554E-04 5.350E-04 total cpu time spent up to now is 6639.6 secs total energy = -4875.87643179 Ry Harris-Foulkes estimate = -4875.87650346 Ry estimated scf accuracy < 0.00294480 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 1.0 negative rho (up, down): 6.502E-04 5.203E-04 total cpu time spent up to now is 6646.7 secs total energy = -4875.87641910 Ry Harris-Foulkes estimate = -4875.87653852 Ry estimated scf accuracy < 0.00282576 Ry total magnetization = 30.30 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 1.0 negative rho (up, down): 6.508E-04 5.160E-04 total cpu time spent up to now is 6653.8 secs total energy = -4875.87641113 Ry Harris-Foulkes estimate = -4875.87656356 Ry estimated scf accuracy < 0.01466732 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 1.0 negative rho (up, down): 6.520E-04 5.150E-04 total cpu time spent up to now is 6661.0 secs total energy = -4875.87648561 Ry Harris-Foulkes estimate = -4875.87649273 Ry estimated scf accuracy < 0.00011687 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.12 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 1.0 negative rho (up, down): 6.461E-04 5.043E-04 total cpu time spent up to now is 6668.1 secs total energy = -4875.87648901 Ry Harris-Foulkes estimate = -4875.87649823 Ry estimated scf accuracy < 0.00025528 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 1.0 negative rho (up, down): 6.453E-04 5.022E-04 total cpu time spent up to now is 6675.4 secs total energy = -4875.87649201 Ry Harris-Foulkes estimate = -4875.87650294 Ry estimated scf accuracy < 0.00032013 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 1.0 negative rho (up, down): 6.452E-04 5.012E-04 total cpu time spent up to now is 6682.6 secs total energy = -4875.87649763 Ry Harris-Foulkes estimate = -4875.87650013 Ry estimated scf accuracy < 0.00006596 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.450E-04 5.016E-04 total cpu time spent up to now is 6689.7 secs total energy = -4875.87649915 Ry Harris-Foulkes estimate = -4875.87650043 Ry estimated scf accuracy < 0.00003865 Ry total magnetization = 30.29 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.82E-09, avg # of iterations = 1.1 negative rho (up, down): 6.449E-04 5.011E-04 total cpu time spent up to now is 6697.1 secs total energy = -4875.87649950 Ry Harris-Foulkes estimate = -4875.87650116 Ry estimated scf accuracy < 0.00002914 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.90E-09, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 5.007E-04 total cpu time spent up to now is 6704.2 secs total energy = -4875.87649998 Ry Harris-Foulkes estimate = -4875.87650093 Ry estimated scf accuracy < 0.00001518 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 1.0 negative rho (up, down): 6.448E-04 5.005E-04 total cpu time spent up to now is 6711.4 secs total energy = -4875.87649963 Ry Harris-Foulkes estimate = -4875.87650144 Ry estimated scf accuracy < 0.00004134 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 5.005E-04 total cpu time spent up to now is 6718.5 secs total energy = -4875.87649994 Ry Harris-Foulkes estimate = -4875.87650119 Ry estimated scf accuracy < 0.00006149 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 1.0 negative rho (up, down): 6.450E-04 5.008E-04 total cpu time spent up to now is 6725.7 secs total energy = -4875.87650007 Ry Harris-Foulkes estimate = -4875.87650116 Ry estimated scf accuracy < 0.00003433 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 1.0 negative rho (up, down): 6.450E-04 5.008E-04 total cpu time spent up to now is 6732.8 secs total energy = -4875.87650057 Ry Harris-Foulkes estimate = -4875.87650073 Ry estimated scf accuracy < 0.00000274 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 1.0 negative rho (up, down): 6.450E-04 5.005E-04 total cpu time spent up to now is 6739.9 secs total energy = -4875.87650043 Ry Harris-Foulkes estimate = -4875.87650090 Ry estimated scf accuracy < 0.00003117 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 1.0 negative rho (up, down): 6.450E-04 5.005E-04 total cpu time spent up to now is 6747.1 secs total energy = -4875.87650051 Ry Harris-Foulkes estimate = -4875.87650086 Ry estimated scf accuracy < 0.00001345 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.11 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 1.0 negative rho (up, down): 6.450E-04 5.004E-04 total cpu time spent up to now is 6754.3 secs total energy = -4875.87650053 Ry Harris-Foulkes estimate = -4875.87650087 Ry estimated scf accuracy < 0.00001144 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 5.002E-04 total cpu time spent up to now is 6761.4 secs total energy = -4875.87650071 Ry Harris-Foulkes estimate = -4875.87650074 Ry estimated scf accuracy < 0.00000066 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 5.002E-04 total cpu time spent up to now is 6768.4 secs total energy = -4875.87650071 Ry Harris-Foulkes estimate = -4875.87650077 Ry estimated scf accuracy < 0.00000136 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.6 negative rho (up, down): 6.449E-04 5.001E-04 total cpu time spent up to now is 6776.1 secs total energy = -4875.87650071 Ry Harris-Foulkes estimate = -4875.87650080 Ry estimated scf accuracy < 0.00000211 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 5.001E-04 total cpu time spent up to now is 6783.1 secs total energy = -4875.87650076 Ry Harris-Foulkes estimate = -4875.87650077 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 5.000E-04 total cpu time spent up to now is 6790.3 secs total energy = -4875.87650074 Ry Harris-Foulkes estimate = -4875.87650080 Ry estimated scf accuracy < 0.00000258 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.999E-04 total cpu time spent up to now is 6797.5 secs total energy = -4875.87650076 Ry Harris-Foulkes estimate = -4875.87650080 Ry estimated scf accuracy < 0.00000236 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 2.7 negative rho (up, down): 6.449E-04 4.999E-04 total cpu time spent up to now is 6808.8 secs total energy = -4875.87650076 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000126 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.999E-04 total cpu time spent up to now is 6816.0 secs total energy = -4875.87650077 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000378 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.999E-04 total cpu time spent up to now is 6823.1 secs total energy = -4875.87650079 Ry Harris-Foulkes estimate = -4875.87650080 Ry estimated scf accuracy < 0.00000063 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6830.3 secs total energy = -4875.87650080 Ry Harris-Foulkes estimate = -4875.87650081 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6837.4 secs total energy = -4875.87650078 Ry Harris-Foulkes estimate = -4875.87650084 Ry estimated scf accuracy < 0.00000201 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6844.5 secs total energy = -4875.87650081 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6851.6 secs total energy = -4875.87650080 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6858.9 secs total energy = -4875.87650081 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6866.0 secs total energy = -4875.87650081 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6873.1 secs total energy = -4875.87650081 Ry Harris-Foulkes estimate = -4875.87650083 Ry estimated scf accuracy < 0.00000156 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6880.4 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6887.5 secs total energy = -4875.87650081 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6894.6 secs total energy = -4875.87650081 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 6901.8 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.28 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6908.9 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.08E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6916.0 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.08E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 6923.1 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.56E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6930.3 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.56E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 6937.3 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 6944.6 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6951.7 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.998E-04 total cpu time spent up to now is 6958.9 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 6966.0 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650083 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 6973.3 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 6980.5 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 6987.6 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 8.5E-09 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 6994.8 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 7001.9 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 7009.1 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 total cpu time spent up to now is 7016.4 secs total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.449E-04 4.997E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7169 constr: 0.0000 atom: 2 charge: 7.3479 magn: 0.7221 constr: 0.0000 atom: 3 charge: 7.3369 magn: 0.6563 constr: 0.0000 atom: 4 charge: 7.3369 magn: 0.6579 constr: 0.0000 atom: 5 charge: 7.3395 magn: 0.6142 constr: 0.0000 atom: 6 charge: 7.3392 magn: 0.6240 constr: 0.0000 atom: 7 charge: 7.3389 magn: 0.6239 constr: 0.0000 atom: 8 charge: 7.3388 magn: 0.6214 constr: 0.0000 atom: 9 charge: 7.3283 magn: 0.6613 constr: 0.0000 atom: 10 charge: 7.3293 magn: 0.6563 constr: 0.0000 atom: 11 charge: 7.2538 magn: 0.6936 constr: 0.0000 atom: 12 charge: 7.2323 magn: 0.6491 constr: 0.0000 atom: 13 charge: 7.3479 magn: 0.7223 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7190 constr: 0.0000 atom: 15 charge: 7.3370 magn: 0.6545 constr: 0.0000 atom: 16 charge: 7.3371 magn: 0.6525 constr: 0.0000 atom: 17 charge: 7.3391 magn: 0.6264 constr: 0.0000 atom: 18 charge: 7.3392 magn: 0.6204 constr: 0.0000 atom: 19 charge: 7.3398 magn: 0.6328 constr: 0.0000 atom: 20 charge: 7.3393 magn: 0.6208 constr: 0.0000 atom: 21 charge: 7.3247 magn: 0.6443 constr: 0.0000 atom: 22 charge: 7.3296 magn: 0.6438 constr: 0.0000 atom: 23 charge: 7.3360 magn: 0.7070 constr: 0.0000 atom: 24 charge: 7.3244 magn: 0.6951 constr: 0.0000 atom: 25 charge: 7.3478 magn: 0.7237 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7199 constr: 0.0000 atom: 27 charge: 7.3370 magn: 0.6581 constr: 0.0000 atom: 28 charge: 7.3371 magn: 0.6518 constr: 0.0000 atom: 29 charge: 7.3392 magn: 0.6253 constr: 0.0000 atom: 30 charge: 7.3389 magn: 0.6206 constr: 0.0000 atom: 31 charge: 7.3388 magn: 0.6166 constr: 0.0000 atom: 32 charge: 7.3392 magn: 0.6276 constr: 0.0000 atom: 33 charge: 7.3306 magn: 0.6535 constr: 0.0000 atom: 34 charge: 7.3190 magn: 0.6502 constr: 0.0000 atom: 35 charge: 7.3104 magn: 0.6196 constr: 0.0000 atom: 36 charge: 7.3289 magn: 0.6972 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7207 constr: 0.0000 atom: 38 charge: 7.3478 magn: 0.7242 constr: 0.0000 atom: 39 charge: 7.3372 magn: 0.6539 constr: 0.0000 atom: 40 charge: 7.3371 magn: 0.6539 constr: 0.0000 atom: 41 charge: 7.3388 magn: 0.6292 constr: 0.0000 atom: 42 charge: 7.3391 magn: 0.6219 constr: 0.0000 atom: 43 charge: 7.3386 magn: 0.6210 constr: 0.0000 atom: 44 charge: 7.3393 magn: 0.6315 constr: 0.0000 atom: 45 charge: 7.3358 magn: 0.6424 constr: 0.0000 atom: 46 charge: 7.3298 magn: 0.6435 constr: 0.0000 atom: 47 charge: 7.3189 magn: 0.7040 constr: 0.0000 atom: 48 charge: 7.3309 magn: 0.7120 constr: 0.0000 atom: 49 charge: 1.1860 magn: 0.0085 constr: 0.0000 atom: 50 charge: 1.2583 magn: 0.0002 constr: 0.0000 atom: 51 charge: 0.3546 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4294 magn: 0.0007 constr: 0.0000 atom: 53 charge: 0.4766 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.4681 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 7023.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0674 -13.9866 -8.1345 -7.4951 -6.4014 -6.0774 -5.4601 -4.1856 -3.6015 -3.5456 -3.5366 -3.5319 -3.4016 -2.8429 -2.8368 -2.8293 -2.8120 -2.6296 -2.2921 -2.2900 -2.2874 -2.2844 -2.1111 -2.0847 -2.0748 -2.0650 -2.0395 -2.0343 -2.0167 -2.0144 -1.9463 -1.9221 -1.9147 -1.8552 -1.6738 -1.6706 -1.6165 -1.5986 -1.5890 -1.5462 -1.4334 -1.3965 -1.3963 -1.3333 -1.2773 -1.2591 -1.2497 -1.2403 -1.2367 -1.2318 -1.1717 -1.1353 -1.1270 -1.1199 -1.1062 -1.0915 -0.9509 -0.8986 -0.8429 -0.8331 -0.8291 -0.8042 -0.7992 -0.7963 -0.7910 -0.7832 -0.6810 -0.6749 -0.6746 -0.6703 -0.6692 -0.6657 -0.6649 -0.6591 -0.6562 -0.6290 -0.5944 -0.5796 -0.5666 -0.5612 -0.5571 -0.5520 -0.5475 -0.5400 -0.4935 -0.4922 -0.4911 -0.4899 -0.4236 -0.3083 -0.3016 -0.2945 -0.2846 -0.2414 -0.2358 -0.2325 -0.2228 -0.1379 -0.1324 -0.1316 -0.1251 -0.0729 -0.0658 -0.0578 -0.0398 -0.0172 0.0281 0.0304 0.0315 0.0331 0.0342 0.0390 0.0472 0.0797 0.1195 0.1495 0.1546 0.1703 0.1713 0.1776 0.1953 0.1980 0.2020 0.2530 0.2628 0.2680 0.2708 0.2797 0.2834 0.2996 0.3208 0.4161 0.4213 0.4308 0.4330 0.4596 0.4637 0.5895 0.6102 0.6203 0.6300 0.6462 0.6908 0.7085 0.7112 0.7118 0.7145 0.7149 0.7300 0.7658 0.7839 0.7883 0.8271 0.8285 0.8325 0.8352 0.8431 0.8569 0.8898 0.9104 0.9158 0.9346 0.9355 0.9528 0.9615 0.9806 0.9853 0.9905 1.0009 1.0133 1.0155 1.0223 1.0246 1.0480 1.0638 1.0791 1.0905 1.0937 1.1164 1.1196 1.1223 1.1303 1.1404 1.1648 1.1857 1.1920 1.2032 1.2088 1.2214 1.2263 1.2405 1.2543 1.2663 1.2715 1.2774 1.2823 1.2920 1.3075 1.3895 1.3916 1.3931 1.4326 1.4470 1.4499 1.4537 1.4592 1.4607 1.4639 1.4658 1.4673 1.4681 1.5888 1.6158 1.6252 1.6362 1.6384 1.6434 1.6480 1.6567 1.6911 1.7205 1.7259 1.7667 1.7751 1.7874 1.7932 1.8015 1.8084 1.8160 1.8186 1.8230 1.8475 1.8587 1.8621 1.8764 1.8959 1.9408 1.9462 1.9495 1.9637 1.9661 1.9688 1.9731 1.9753 1.9787 2.0009 2.0080 2.0661 2.0682 2.0730 2.0767 2.0930 2.0935 2.0976 2.1221 2.1290 2.1511 2.1572 2.3654 2.3685 2.6784 2.6983 2.7014 2.7285 2.7743 2.7783 2.7926 2.8800 3.2407 3.3551 3.3645 3.3656 3.4222 3.5000 3.5253 3.5257 3.5549 3.7910 3.8097 3.8557 4.0497 4.2751 4.9785 5.3392 5.3525 5.4223 5.4470 5.4590 5.6851 5.9453 6.4389 6.5129 6.6342 6.8378 6.9286 6.9569 7.0119 7.0888 7.0934 7.1205 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0674 -13.9866 -8.1367 -7.4946 -6.1411 -5.9720 -5.1370 -5.0009 -4.1950 -3.9065 -3.4379 -3.2863 -3.2643 -2.9225 -2.6967 -2.6830 -2.6578 -2.6513 -2.4319 -2.4249 -2.4029 -2.3338 -2.1502 -2.1433 -2.0620 -2.0191 -2.0005 -1.9182 -1.9026 -1.8474 -1.8088 -1.7971 -1.7856 -1.7429 -1.6139 -1.5441 -1.5268 -1.4978 -1.4814 -1.4678 -1.4620 -1.4507 -1.4274 -1.3983 -1.3464 -1.2717 -1.2404 -1.2331 -1.2197 -1.1977 -1.1949 -1.1853 -1.1595 -1.1438 -1.1300 -1.1018 -1.0672 -1.0566 -1.0459 -1.0401 -1.0341 -1.0235 -0.9772 -0.9564 -0.9442 -0.8849 -0.8361 -0.7556 -0.7447 -0.6921 -0.6749 -0.6594 -0.6575 -0.6400 -0.6378 -0.6246 -0.6171 -0.6083 -0.5917 -0.5489 -0.4631 -0.4445 -0.4282 -0.4251 -0.4042 -0.3606 -0.3551 -0.3470 -0.2949 -0.2918 -0.2571 -0.2546 -0.2463 -0.2384 -0.2080 -0.2054 -0.1849 -0.1814 -0.1383 -0.1047 -0.0970 -0.0409 0.0122 0.0207 0.0301 0.0354 0.0439 0.0472 0.0529 0.0614 0.0711 0.0801 0.1036 0.1528 0.1644 0.1800 0.1841 0.1976 0.2047 0.2244 0.2362 0.2503 0.2546 0.2605 0.2679 0.2777 0.3055 0.3140 0.3586 0.3721 0.3859 0.3894 0.3957 0.4000 0.4040 0.4098 0.4278 0.4366 0.4627 0.5491 0.5558 0.5684 0.5763 0.5929 0.5993 0.6106 0.6166 0.6280 0.6393 0.6523 0.6564 0.6627 0.6874 0.7019 0.7482 0.8183 0.8292 0.8412 0.8489 0.8691 0.8782 0.8894 0.8930 0.9011 0.9037 0.9087 0.9195 0.9444 0.9946 1.0152 1.0357 1.0373 1.0600 1.0742 1.0877 1.1021 1.1453 1.1493 1.1636 1.1662 1.1772 1.2016 1.2210 1.2422 1.2519 1.2579 1.2824 1.2930 1.3201 1.3436 1.3666 1.3724 1.3807 1.3884 1.4033 1.4106 1.4226 1.4260 1.4369 1.4436 1.4621 1.4720 1.4868 1.5017 1.5080 1.5131 1.5222 1.5354 1.5449 1.5874 1.6003 1.6078 1.6204 1.6276 1.6319 1.6359 1.6436 1.6769 1.6830 1.6976 1.7159 1.7195 1.7244 1.7345 1.7586 1.7862 1.7881 1.7939 1.7944 1.8007 1.8110 1.8187 1.8247 1.8366 1.8422 1.8474 1.8626 1.8733 1.8793 1.9010 1.9043 1.9057 1.9114 1.9138 1.9378 1.9425 1.9595 1.9739 1.9765 1.9842 1.9920 2.0008 2.0289 2.0734 2.0810 2.0910 2.1367 2.1447 2.1956 2.3798 2.3865 2.4300 2.4340 2.5671 2.5755 2.6169 2.6384 2.6872 2.8285 3.0679 3.6031 3.6354 3.7998 3.8185 3.8785 3.9303 4.0802 4.2952 4.8021 4.8754 4.9111 5.1824 5.2043 5.2198 5.2608 5.3931 5.4494 5.6533 5.8587 6.0629 6.2713 6.3417 6.6981 6.7452 6.8391 6.9255 7.0519 7.1551 7.2281 7.2916 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0672 -13.9875 -8.1376 -7.4936 -6.0813 -5.6677 -4.8251 -4.6960 -4.6861 -3.9643 -3.9181 -3.8242 -3.6871 -3.3382 -3.1920 -2.8396 -2.7533 -2.4769 -2.2237 -2.1382 -2.1323 -1.8924 -1.8805 -1.8760 -1.8704 -1.8595 -1.8480 -1.8055 -1.7492 -1.7410 -1.7342 -1.7152 -1.6958 -1.6603 -1.5151 -1.5068 -1.4772 -1.4684 -1.4410 -1.4339 -1.4319 -1.3972 -1.3710 -1.3606 -1.3367 -1.3327 -1.3053 -1.2997 -1.2925 -1.2796 -1.2775 -1.2624 -1.2263 -1.2249 -1.2215 -1.2165 -1.1582 -1.1254 -1.1128 -1.0959 -1.0480 -1.0425 -0.9813 -0.9331 -0.9279 -0.8857 -0.8712 -0.8603 -0.8104 -0.7975 -0.7509 -0.7463 -0.7268 -0.6804 -0.6708 -0.6547 -0.6420 -0.6093 -0.5801 -0.4693 -0.4623 -0.4474 -0.4415 -0.4331 -0.4190 -0.4146 -0.3711 -0.3586 -0.3489 -0.3301 -0.3246 -0.2770 -0.2726 -0.2710 -0.1428 -0.1247 -0.1203 -0.0652 -0.0447 -0.0264 -0.0169 -0.0005 0.0149 0.0207 0.0288 0.0336 0.0411 0.0708 0.0811 0.0860 0.0884 0.0961 0.1129 0.1231 0.1842 0.1966 0.2040 0.2166 0.2324 0.2551 0.2708 0.2781 0.2817 0.2890 0.2957 0.3061 0.3157 0.3214 0.3296 0.3496 0.3542 0.3626 0.3768 0.3967 0.4062 0.4239 0.4284 0.4346 0.4408 0.4506 0.5151 0.5293 0.5464 0.5570 0.5740 0.6035 0.6096 0.6236 0.6456 0.6684 0.6711 0.6829 0.6948 0.7020 0.7052 0.7234 0.7361 0.7901 0.8127 0.8238 0.8392 0.8671 0.8767 0.9000 0.9073 0.9125 0.9168 0.9185 0.9275 0.9386 0.9481 0.9936 1.0056 1.0142 1.0361 1.0498 1.0760 1.0974 1.1085 1.1165 1.1234 1.1772 1.1808 1.1970 1.2055 1.2313 1.2363 1.2639 1.2679 1.2782 1.3006 1.3065 1.3133 1.3267 1.3354 1.3409 1.3460 1.3511 1.3831 1.4041 1.4250 1.4330 1.4404 1.4833 1.4908 1.5000 1.5079 1.5111 1.5228 1.5521 1.5651 1.5699 1.5773 1.5808 1.5925 1.6027 1.6095 1.6188 1.6434 1.6715 1.6794 1.7077 1.7240 1.7332 1.7532 1.7736 1.8064 1.8251 1.8299 1.8482 1.8500 1.8661 1.8709 1.8736 1.8781 1.8927 1.8972 1.8992 1.9059 1.9103 1.9410 1.9526 1.9616 1.9713 1.9766 1.9823 1.9840 1.9866 1.9914 1.9957 1.9972 2.0012 2.0036 2.0069 2.0141 2.0454 2.0746 2.0904 2.0973 2.1170 2.5754 2.6134 2.7059 2.7188 2.8046 3.0874 3.3481 3.4014 3.8137 3.8173 3.9678 4.0459 4.1153 4.1369 4.3633 4.3941 4.4483 4.4893 4.5249 4.6630 4.7065 4.7372 5.2234 5.4136 5.5638 5.6988 5.7339 5.7583 5.7846 6.0698 6.1820 6.1872 6.2562 6.3490 6.5449 6.6078 6.6540 6.7829 6.9847 7.0267 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0673 -13.9875 -8.1356 -7.4942 -6.1264 -5.9722 -5.1393 -5.0049 -4.2030 -3.9107 -3.4344 -3.2848 -3.2682 -2.9223 -2.6956 -2.6820 -2.6554 -2.6539 -2.4321 -2.4245 -2.4055 -2.3336 -2.1504 -2.1423 -2.0610 -2.0157 -2.0005 -1.9183 -1.9041 -1.8475 -1.8105 -1.7973 -1.7850 -1.7478 -1.6107 -1.5476 -1.5142 -1.4986 -1.4825 -1.4682 -1.4645 -1.4508 -1.4287 -1.3930 -1.3468 -1.2754 -1.2421 -1.2348 -1.2159 -1.1970 -1.1932 -1.1805 -1.1571 -1.1449 -1.1279 -1.1083 -1.0681 -1.0576 -1.0441 -1.0387 -1.0305 -1.0184 -0.9775 -0.9540 -0.9467 -0.8930 -0.8387 -0.7550 -0.7474 -0.6913 -0.6762 -0.6613 -0.6546 -0.6392 -0.6360 -0.6235 -0.6137 -0.6044 -0.5964 -0.5533 -0.4625 -0.4434 -0.4281 -0.4259 -0.4050 -0.3605 -0.3552 -0.3458 -0.2969 -0.2911 -0.2559 -0.2540 -0.2448 -0.2399 -0.2079 -0.2030 -0.1856 -0.1807 -0.1395 -0.1017 -0.0941 -0.0419 0.0114 0.0149 0.0258 0.0333 0.0436 0.0491 0.0546 0.0648 0.0748 0.0791 0.1255 0.1420 0.1491 0.1809 0.1910 0.1952 0.2083 0.2251 0.2359 0.2457 0.2537 0.2566 0.2631 0.2758 0.3048 0.3135 0.3560 0.3687 0.3759 0.3940 0.3952 0.4003 0.4053 0.4132 0.4348 0.4492 0.4624 0.5506 0.5638 0.5702 0.5780 0.5954 0.6033 0.6091 0.6115 0.6223 0.6391 0.6496 0.6566 0.6665 0.6877 0.6938 0.7479 0.8187 0.8291 0.8435 0.8470 0.8586 0.8810 0.8870 0.8918 0.8978 0.9069 0.9075 0.9185 0.9428 0.9947 1.0153 1.0343 1.0395 1.0587 1.0751 1.0854 1.1049 1.1379 1.1440 1.1629 1.1637 1.1712 1.2028 1.2259 1.2354 1.2467 1.2682 1.2790 1.2946 1.3204 1.3443 1.3649 1.3766 1.3829 1.3893 1.4020 1.4103 1.4220 1.4239 1.4393 1.4423 1.4586 1.4700 1.4924 1.4997 1.5098 1.5148 1.5220 1.5340 1.5443 1.5902 1.6006 1.6042 1.6197 1.6283 1.6300 1.6363 1.6477 1.6665 1.6798 1.6974 1.7155 1.7172 1.7244 1.7403 1.7582 1.7862 1.7873 1.7929 1.7973 1.8019 1.8124 1.8180 1.8271 1.8369 1.8407 1.8467 1.8583 1.8741 1.8782 1.8993 1.9036 1.9068 1.9125 1.9149 1.9380 1.9401 1.9595 1.9726 1.9742 1.9802 1.9875 2.0095 2.0297 2.0712 2.0805 2.0929 2.1360 2.1442 2.1969 2.3805 2.3883 2.4297 2.4353 2.5648 2.5802 2.6012 2.6333 2.6782 2.8394 3.0675 3.6030 3.6350 3.7697 3.8239 3.8586 3.9302 4.0865 4.2757 4.8259 4.8733 4.8986 5.1466 5.1976 5.2127 5.2320 5.4188 5.4853 5.6945 5.8675 6.1140 6.2880 6.3470 6.6625 6.7665 6.8537 6.8893 7.1451 7.1951 7.2906 7.3392 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): 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0.3299 0.3495 0.3580 0.3618 0.3910 0.3998 0.4182 0.4259 0.4347 0.4382 0.4408 0.4449 0.5148 0.5354 0.5501 0.5562 0.5681 0.5967 0.6061 0.6194 0.6606 0.6692 0.6710 0.6819 0.6896 0.7006 0.7047 0.7100 0.7400 0.7778 0.8183 0.8358 0.8474 0.8680 0.8723 0.9015 0.9066 0.9133 0.9197 0.9223 0.9353 0.9404 0.9545 1.0017 1.0111 1.0145 1.0320 1.0491 1.0854 1.0966 1.1065 1.1150 1.1332 1.1756 1.1881 1.1966 1.2035 1.2241 1.2340 1.2582 1.2741 1.2807 1.2993 1.3036 1.3132 1.3212 1.3337 1.3394 1.3490 1.3532 1.3797 1.3959 1.4149 1.4274 1.4394 1.4827 1.4956 1.4983 1.5100 1.5200 1.5312 1.5471 1.5653 1.5720 1.5781 1.5861 1.5911 1.6031 1.6125 1.6191 1.6295 1.6447 1.6793 1.7142 1.7330 1.7394 1.7525 1.7855 1.8041 1.8241 1.8256 1.8483 1.8510 1.8679 1.8710 1.8725 1.8881 1.8924 1.8957 1.9009 1.9050 1.9162 1.9222 1.9546 1.9635 1.9676 1.9790 1.9804 1.9848 1.9887 1.9919 1.9954 1.9975 2.0013 2.0052 2.0114 2.0130 2.0442 2.0673 2.0775 2.0975 2.1064 2.5635 2.6331 2.6960 2.7122 2.8224 3.0560 3.3354 3.3898 3.8173 3.8193 3.9647 4.0735 4.1303 4.1559 4.3416 4.3683 4.3963 4.5004 4.5225 4.6735 4.7084 4.7864 5.2587 5.4945 5.6173 5.6972 5.7339 5.7488 5.8050 6.0630 6.1681 6.1936 6.1980 6.3012 6.4778 6.6281 6.6467 6.6973 7.0197 7.0411 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0569 -13.9761 -8.1322 -7.4847 -6.4494 -6.0774 -5.5055 -4.2135 -3.5975 -3.5539 -3.5454 -3.5402 -3.3704 -2.8218 -2.8152 -2.8069 -2.7861 -2.5552 -1.9437 -1.9401 -1.9363 -1.9329 -1.8618 -1.8399 -1.8103 -1.8017 -1.7821 -1.7725 -1.7705 -1.7439 -1.7429 -1.7164 -1.7109 -1.6996 -1.3468 -1.2749 -1.2647 -1.1224 -1.0668 -1.0665 -1.0602 -1.0366 -1.0350 -0.9826 -0.9353 -0.9300 -0.9107 -0.8212 -0.7637 -0.7495 -0.7349 -0.7098 -0.6957 -0.6842 -0.6759 -0.6162 -0.5945 -0.4593 -0.4476 -0.4320 -0.4156 -0.3116 -0.1956 -0.1928 -0.1889 -0.1814 -0.1469 -0.1397 -0.1381 -0.1307 -0.1109 -0.0885 -0.0717 -0.0671 -0.0632 -0.0597 -0.0476 -0.0371 -0.0223 -0.0026 0.0182 0.0215 0.0266 0.0315 0.0583 0.0588 0.0590 0.0598 0.2041 0.2123 0.2187 0.2205 0.2297 0.2498 0.2567 0.2615 0.2679 0.3981 0.4033 0.4189 0.4235 0.4947 0.5079 0.5183 0.5506 0.5595 0.5632 0.5762 0.5801 0.6005 0.6156 0.6287 0.6358 0.6769 0.7394 0.7558 0.7740 0.7775 0.7828 0.7893 0.7955 0.8539 0.8564 0.8678 0.8700 0.8825 0.8886 0.8896 0.8964 0.9014 0.9111 1.0152 1.0311 1.0461 1.0580 1.0698 1.0749 1.0825 1.0830 1.1802 1.1827 1.2207 1.3149 1.3416 1.3719 1.3854 1.3935 1.4180 1.4307 1.4320 1.4323 1.4324 1.4367 1.4727 1.4922 1.4999 1.5113 1.5142 1.5161 1.5197 1.5204 1.5367 1.5716 1.5803 1.5914 1.5922 1.6054 1.6345 1.6413 1.6486 1.6511 1.6742 1.6935 1.7237 1.7261 1.7303 1.7346 1.7394 1.7414 1.7577 1.7849 1.7888 1.7972 1.8006 1.8384 1.8426 1.8458 1.8479 1.8579 1.8662 1.8761 1.8969 1.9026 1.9101 1.9294 1.9333 1.9364 1.9394 1.9646 1.9984 2.0047 2.0652 2.0695 2.0965 2.1099 2.1761 2.1862 2.1925 2.1991 2.2014 2.2035 2.2058 2.2095 2.2157 2.2176 2.2261 2.2609 2.2781 2.2818 2.3035 2.3558 2.3709 2.3909 2.4934 2.5416 2.5479 2.5595 2.5647 2.5812 2.5914 2.5985 2.6036 2.6057 2.6089 2.6163 2.6168 2.6222 2.6248 2.6386 2.6640 2.6666 2.7131 2.7237 2.7259 2.7372 2.7380 2.7456 2.7535 2.8537 2.8595 2.8622 2.8678 2.8708 2.8905 2.8908 2.8940 2.9036 2.9360 3.0471 3.0590 3.0777 3.1100 3.1867 3.2086 3.2484 3.2664 3.2831 3.3273 3.4837 3.7631 3.7773 3.7792 3.8377 4.0032 4.0053 4.0063 4.0186 4.2257 4.2456 4.2499 4.2955 4.4236 5.0112 5.4614 5.4760 5.5826 5.6144 5.6676 5.8333 6.0087 6.4668 6.5665 6.7203 6.9136 6.9987 7.0211 7.0787 7.2249 7.2385 7.2962 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0569 -13.9761 -8.1345 -7.4842 -6.1571 -6.0014 -5.1822 -5.0455 -4.2270 -3.9239 -3.4082 -3.2787 -3.2503 -2.9072 -2.6312 -2.6149 -2.5726 -2.5655 -2.3304 -2.2196 -2.2112 -2.1783 -1.8369 -1.8199 -1.8086 -1.7852 -1.7351 -1.6834 -1.5907 -1.5640 -1.5478 -1.5271 -1.4213 -1.3862 -1.2518 -1.2069 -1.1100 -1.0920 -1.0744 -1.0619 -1.0361 -0.9711 -0.9479 -0.9313 -0.9271 -0.9227 -0.9087 -0.8210 -0.7490 -0.7051 -0.6861 -0.6688 -0.6648 -0.6509 -0.6482 -0.6403 -0.6165 -0.5982 -0.5939 -0.5892 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2.1386 2.1546 2.1600 2.1913 2.1980 2.2098 2.2127 2.2218 2.2585 2.2636 2.2738 2.2785 2.2849 2.2881 2.2970 2.3043 2.3283 2.3481 2.3662 2.4025 2.4215 2.4272 2.4325 2.4382 2.4545 2.4671 2.4743 2.4816 2.4899 2.4939 2.4995 2.5196 2.5215 2.5283 2.5464 2.5606 2.5876 2.6034 2.6259 2.6370 2.6413 2.6514 2.6611 2.6656 2.6678 2.6810 2.6984 2.7150 2.7233 2.7387 2.7478 2.7549 2.7581 2.8100 2.8665 2.8802 2.8880 2.9460 2.9928 3.0009 3.0072 3.0169 3.0275 3.0988 3.1340 3.1422 3.1969 3.2398 3.3267 3.5354 3.8808 3.9243 4.0760 4.1297 4.1940 4.2174 4.3592 4.6635 4.9234 5.0656 5.1194 5.3672 5.4210 5.5273 5.5450 5.5880 5.6358 5.7978 6.0598 6.1645 6.2948 6.4561 6.7874 6.8422 6.9306 7.0020 7.1471 7.2624 7.3033 7.3100 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0567 -13.9770 -8.1355 -7.4832 -6.0761 -5.7150 -4.8659 -4.7348 -4.7245 -3.9762 -3.9360 -3.8353 -3.6861 -3.3080 -3.1352 -2.7909 -2.6932 -2.2912 -2.1072 -1.9640 -1.9560 -1.6643 -1.5860 -1.5404 -1.5365 -1.5289 -1.4979 -1.4951 -1.4830 -1.4765 -1.4656 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1.5783 1.5888 1.5922 1.5937 1.6467 1.6621 1.6743 1.6848 1.6954 1.7109 1.7454 1.7569 1.7626 1.7674 1.8078 1.8090 1.8180 1.8234 1.8487 1.8793 1.9060 1.9242 1.9355 1.9520 1.9680 1.9862 2.0002 2.0066 2.0087 2.0275 2.0339 2.0429 2.0667 2.0806 2.0991 2.1229 2.1279 2.1382 2.1636 2.1758 2.1909 2.2170 2.2360 2.2438 2.2490 2.2512 2.2567 2.2828 2.2887 2.2937 2.2973 2.3154 2.3445 2.3655 2.3804 2.3935 2.4207 2.4582 2.4716 2.4877 2.5079 2.5395 2.5560 2.5638 2.5845 2.5924 2.5964 2.6009 2.6134 2.6146 2.6208 2.6260 2.6298 2.6541 2.7010 2.7156 2.7221 2.7309 2.7335 2.7385 2.7460 2.7514 2.7547 2.7572 2.7630 2.7771 2.7816 2.7989 2.8176 2.8226 2.8639 2.8797 2.8835 3.0899 3.1226 3.2038 3.2450 3.2680 3.4600 3.7940 3.8439 4.2497 4.2736 4.2792 4.3427 4.5100 4.5351 4.5845 4.7172 4.7395 4.7495 4.7715 4.8842 4.9677 4.9972 5.3250 5.5558 5.6903 5.9312 5.9714 5.9868 6.0039 6.1836 6.2992 6.4182 6.4565 6.4784 6.6236 6.6802 6.8584 6.9531 7.0868 7.1769 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0568 -13.9770 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1.0506 1.0630 1.0966 1.1037 1.1652 1.1754 1.1863 1.2039 1.2157 1.2229 1.2322 1.2375 1.2483 1.2619 1.2776 1.2829 1.2975 1.3089 1.3217 1.3458 1.3635 1.4234 1.4380 1.4418 1.4491 1.4698 1.4884 1.5036 1.5125 1.5143 1.5245 1.5406 1.5785 1.6012 1.6228 1.6393 1.6533 1.6555 1.6699 1.6786 1.6973 1.7152 1.7451 1.7676 1.7882 1.8014 1.8069 1.8220 1.8517 1.8630 1.8893 1.9013 1.9203 1.9313 1.9514 1.9526 1.9721 1.9896 2.0080 2.0363 2.0487 2.0798 2.0825 2.0890 2.0950 2.1192 2.1448 2.1537 2.1616 2.1884 2.1966 2.2012 2.2132 2.2292 2.2601 2.2651 2.2716 2.2805 2.2842 2.2882 2.2996 2.3038 2.3217 2.3485 2.3603 2.4035 2.4228 2.4276 2.4326 2.4395 2.4563 2.4678 2.4714 2.4806 2.4881 2.4936 2.5074 2.5183 2.5203 2.5270 2.5504 2.5602 2.5907 2.5991 2.6244 2.6375 2.6466 2.6490 2.6591 2.6669 2.6689 2.6772 2.7006 2.7074 2.7230 2.7414 2.7475 2.7551 2.7595 2.8000 2.8702 2.8767 2.8905 2.9455 2.9927 3.0007 3.0089 3.0175 3.0289 3.0898 3.1361 3.1393 3.1801 3.2410 3.3391 3.5341 3.8827 3.9204 4.0755 4.1100 4.1532 4.2322 4.3697 4.6489 4.9424 5.0718 5.1074 5.3156 5.4267 5.5256 5.5483 5.5687 5.6988 5.8751 6.0582 6.2070 6.3070 6.4595 6.7487 6.8398 6.9206 6.9844 7.2296 7.2923 7.3390 7.3736 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0568 -13.9769 -8.1353 -7.4832 -6.0774 -5.7134 -4.8633 -4.7380 -4.7229 -3.9904 -3.9317 -3.8330 -3.6672 -3.3244 -3.1508 -2.7744 -2.6723 -2.3091 -2.1237 -1.9655 -1.9580 -1.6133 -1.5861 -1.5475 -1.5383 -1.5333 -1.5278 -1.4950 -1.4861 -1.4786 -1.4651 -1.3946 -1.3847 -1.3672 -1.1354 -1.0899 -1.0853 -1.0717 -1.0518 -1.0449 -1.0198 -0.9826 -0.9522 -0.9094 -0.9020 -0.8931 -0.8858 -0.8611 -0.8312 -0.8256 -0.8203 -0.8060 -0.7588 -0.7381 -0.7244 -0.6927 -0.6758 -0.6290 -0.6088 -0.6015 -0.5707 -0.5062 -0.4989 -0.4924 -0.4839 -0.4713 -0.4312 -0.4050 -0.3525 -0.3345 -0.2226 -0.2182 -0.1772 -0.1661 -0.1599 -0.1301 -0.1264 -0.0805 -0.0665 -0.0533 0.0117 0.0309 0.0425 0.0563 0.0757 0.1174 0.1687 0.1806 0.2524 0.2593 0.2626 0.2836 0.3144 0.3156 0.4242 0.4387 0.4680 0.4831 0.4909 0.5090 0.5184 0.5221 0.5445 0.5506 0.5629 0.6022 0.6114 0.6130 0.6181 0.6284 0.6372 0.6468 0.6615 0.6708 0.7103 0.7218 0.7424 0.8024 0.8508 0.8604 0.8849 0.8935 0.8999 0.9075 0.9213 0.9253 0.9377 0.9433 0.9813 0.9992 1.0075 1.0146 1.0291 1.0435 1.0603 1.0657 1.0715 1.0740 1.0816 1.0919 1.1349 1.1623 1.1840 1.1930 1.2094 1.2213 1.2340 1.2418 1.2518 1.2702 1.2758 1.2891 1.3206 1.3242 1.3445 1.3507 1.3767 1.3949 1.4598 1.4781 1.4835 1.4923 1.5079 1.5319 1.5417 1.5547 1.5686 1.5780 1.5873 1.5919 1.5972 1.6466 1.6675 1.6783 1.6804 1.6922 1.7213 1.7449 1.7556 1.7621 1.7723 1.8088 1.8135 1.8194 1.8281 1.8375 1.8773 1.8976 1.9264 1.9314 1.9560 1.9708 1.9814 1.9957 2.0048 2.0123 2.0250 2.0312 2.0481 2.0568 2.0742 2.0929 2.1215 2.1250 2.1446 2.1619 2.1815 2.2081 2.2213 2.2392 2.2436 2.2475 2.2499 2.2614 2.2680 2.2909 2.2922 2.3013 2.3143 2.3449 2.3505 2.3831 2.4003 2.4068 2.4642 2.4707 2.4889 2.5206 2.5444 2.5561 2.5703 2.5844 2.5908 2.5942 2.6055 2.6134 2.6163 2.6184 2.6239 2.6295 2.6538 2.6995 2.7130 2.7229 2.7298 2.7338 2.7400 2.7439 2.7507 2.7553 2.7598 2.7625 2.7754 2.7812 2.7960 2.8010 2.8204 2.8635 2.8722 2.8807 3.0977 3.1186 3.2216 3.2402 3.2636 3.4280 3.7821 3.8335 4.2511 4.2752 4.2813 4.3866 4.4950 4.5283 4.5840 4.6796 4.7206 4.7596 4.7681 4.9089 4.9736 5.0289 5.3604 5.6301 5.7305 5.9315 5.9706 5.9843 6.0264 6.1709 6.2539 6.3706 6.4551 6.4598 6.5795 6.6635 6.8521 6.8831 7.1214 7.2288 the Fermi energy is 2.5485 ev ! total energy = -4875.87650082 Ry Harris-Foulkes estimate = -4875.87650082 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70291.67657927 Ry hartree contribution = 35686.72371297 Ry xc contribution = -2021.91514142 Ry ewald contribution = 31753.28678805 Ry Dispersion Correction = -2.23298025 Ry smearing contrib. (-TS) = -0.06230091 Ry total magnetization = 30.27 Bohr mag/cell absolute magnetization = 35.10 Bohr mag/cell convergence has been achieved in 64 iterations negative rho (up, down): 6.449E-04 4.997E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00012901 0.00026592 0.00763595 atom 2 type 1 force = -0.00015628 -0.00008959 0.00761980 atom 3 type 1 force = -0.00025129 0.00001564 0.00694518 atom 4 type 1 force = 0.00009306 -0.00026503 0.00739928 atom 5 type 1 force = 0.00122496 -0.00084396 -0.00582289 atom 6 type 1 force = 0.00039877 -0.00055538 -0.00529283 atom 7 type 1 force = 0.00146087 0.00063793 -0.00231774 atom 8 type 1 force = 0.00239885 0.00050829 -0.00317758 atom 9 type 1 force = 0.00424391 0.00066613 -0.00584662 atom 10 type 1 force = -0.00064201 -0.00313591 -0.00678871 atom 11 type 1 force = 0.00151040 0.00184306 -0.00309835 atom 12 type 1 force = -0.00013553 0.00534799 0.00658082 atom 13 type 1 force = -0.00002629 -0.00009413 0.00767294 atom 14 type 1 force = 0.00017847 -0.00003521 0.00756039 atom 15 type 1 force = 0.00002524 0.00001940 0.00719536 atom 16 type 1 force = 0.00028889 0.00021802 0.00667027 atom 17 type 1 force = -0.00058706 -0.00028539 -0.00477188 atom 18 type 1 force = 0.00060028 0.00006903 -0.00485054 atom 19 type 1 force = 0.00073520 -0.00006625 -0.00438307 atom 20 type 1 force = 0.00017301 -0.00087753 -0.00421319 atom 21 type 1 force = 0.00223691 0.00215196 -0.00276601 atom 22 type 1 force = 0.00184019 -0.00168404 -0.00279812 atom 23 type 1 force = 0.00288392 0.00081282 -0.00535157 atom 24 type 1 force = 0.00255439 -0.00286862 -0.00265222 atom 25 type 1 force = -0.00001002 -0.00006583 0.00770329 atom 26 type 1 force = 0.00029029 -0.00017829 0.00758498 atom 27 type 1 force = 0.00030439 0.00024280 0.00693772 atom 28 type 1 force = -0.00005150 -0.00008554 0.00672667 atom 29 type 1 force = -0.00026605 -0.00049322 -0.00477204 atom 30 type 1 force = 0.00005824 0.00093154 -0.00421673 atom 31 type 1 force = 0.00067359 -0.00080940 -0.00410335 atom 32 type 1 force = 0.00144436 -0.00026802 -0.00426609 atom 33 type 1 force = -0.00023956 -0.00048016 -0.00319537 atom 34 type 1 force = 0.00139832 0.00064075 -0.00293958 atom 35 type 1 force = -0.00156424 0.00073304 -0.00238289 atom 36 type 1 force = -0.00267040 0.00007048 -0.00465544 atom 37 type 1 force = -0.00010829 0.00020729 0.00755559 atom 38 type 1 force = -0.00000487 -0.00000321 0.00762711 atom 39 type 1 force = 0.00007483 -0.00022518 0.00656269 atom 40 type 1 force = -0.00023074 0.00000860 0.00691534 atom 41 type 1 force = 0.00073799 0.00037571 -0.00453850 atom 42 type 1 force = -0.00032973 -0.00139850 -0.00464081 atom 43 type 1 force = 0.00143898 0.00041459 -0.00314929 atom 44 type 1 force = 0.00063015 -0.00001236 -0.00304408 atom 45 type 1 force = 0.00251992 0.00015197 -0.00191032 atom 46 type 1 force = 0.00306647 0.00058291 -0.00078452 atom 47 type 1 force = 0.00162378 -0.00035125 -0.00321227 atom 48 type 1 force = 0.00185684 -0.00287615 -0.00482945 atom 49 type 2 force = -0.02787797 -0.01006717 -0.01588439 atom 50 type 2 force = -0.00488350 -0.00809807 0.01529329 atom 51 type 3 force = 0.01204541 0.02022887 -0.00418754 atom 52 type 3 force = -0.00795741 -0.00619142 0.00216445 atom 53 type 3 force = -0.00531677 -0.01276368 -0.00131380 atom 54 type 3 force = 0.00242769 0.01802377 0.00180665 Total force = 0.056534 Total SCF correction = 0.000169 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.449E-04 4.997E-04 total stress (Ry/bohr**3) (kbar) P= -32.42 -0.00027362 -0.00000276 -0.00002573 -40.25 -0.41 -3.78 -0.00000276 -0.00027239 0.00000113 -0.41 -40.07 0.17 -0.00002573 0.00000113 -0.00011515 -3.78 0.17 -16.94 number of scf cycles = 8 number of bfgs steps = 7 energy old = -4875.8698145653 Ry energy new = -4875.8765008221 Ry CASE: energy _new < energy _old new trust radius = 0.1696442956 bohr new conv_thr = 0.0000000028 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.769647094 3.515985543 5.226487459 Ni 3.518389256 1.760791878 5.238116830 Ni 3.515325761 3.520153086 6.974347044 Ni 1.818304142 1.765720432 6.991188282 Ni 1.791653051 3.498834817 8.685207000 Ni 3.651781628 1.689300291 8.652111426 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.763772255 7.040384318 5.237869530 Ni 3.513498331 5.271268415 5.229018362 Ni 3.528129579 7.026976648 6.940880067 Ni 1.765719678 5.284895271 6.961522250 Ni 1.767288477 7.036388020 8.672511953 Ni 3.530304515 5.319582601 8.633725850 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.283750119 3.513564994 5.239718438 Ni 7.056648741 1.760934531 5.234300246 Ni 7.097870030 3.515247594 6.951873923 Ni 5.325425589 1.739315426 6.921971560 Ni 5.360875479 3.532632460 8.556840664 Ni 7.088549495 1.740666997 8.650048781 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.278503301 7.027475277 5.219151468 Ni 7.042269180 5.274261073 5.227925296 Ni 7.056337399 7.031020527 6.941309265 Ni 5.280562610 5.265089243 6.922557743 Ni 5.338758052 6.991820842 8.615878314 Ni 7.063983732 5.286780986 8.654304083 N 4.440240477 2.579055095 10.543994374 N 3.228490041 3.203160099 11.044919038 H 5.150076566 3.326491464 10.574025495 H 4.840178906 1.826340453 11.136677690 H 3.416313607 3.793620015 11.871566398 H 2.563152798 2.443908832 11.226755191 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001131 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001103 negative rho (up, down): 6.696E-04 5.460E-04 total cpu time spent up to now is 7055.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 9.446E-04 8.005E-04 total cpu time spent up to now is 7080.4 secs total energy = -4875.80192126 Ry Harris-Foulkes estimate = -4875.88548438 Ry estimated scf accuracy < 0.24366666 Ry total magnetization = 30.21 Bohr mag/cell absolute magnetization = 35.02 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 6.7 negative rho (up, down): 9.687E-04 1.453E-03 total cpu time spent up to now is 7094.7 secs total energy = -4875.31544308 Ry Harris-Foulkes estimate = -4876.75233080 Ry estimated scf accuracy < 92.96570229 Ry total magnetization = 31.33 Bohr mag/cell absolute magnetization = 35.64 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 6.8 negative rho (up, down): 1.082E-03 1.799E-03 total cpu time spent up to now is 7107.4 secs total energy = -4875.66051742 Ry Harris-Foulkes estimate = -4876.11446216 Ry estimated scf accuracy < 26.54469481 Ry total magnetization = 28.66 Bohr mag/cell absolute magnetization = 33.74 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 4.3 negative rho (up, down): 1.207E-03 1.737E-03 total cpu time spent up to now is 7118.0 secs total energy = -4875.86606181 Ry Harris-Foulkes estimate = -4875.89830741 Ry estimated scf accuracy < 1.34654820 Ry total magnetization = 30.18 Bohr mag/cell absolute magnetization = 35.00 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 1.0 negative rho (up, down): 1.285E-03 1.691E-03 total cpu time spent up to now is 7125.1 secs total energy = -4875.88078693 Ry Harris-Foulkes estimate = -4875.88316030 Ry estimated scf accuracy < 0.08154252 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.99 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 1.0 negative rho (up, down): 1.031E-03 1.308E-03 total cpu time spent up to now is 7132.5 secs total energy = -4875.88116615 Ry Harris-Foulkes estimate = -4875.88235542 Ry estimated scf accuracy < 0.03093597 Ry total magnetization = 30.19 Bohr mag/cell absolute magnetization = 35.00 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.26E-06, avg # of iterations = 6.4 negative rho (up, down): 8.585E-04 1.017E-03 total cpu time spent up to now is 7145.0 secs total energy = -4875.88185251 Ry Harris-Foulkes estimate = -4875.88309914 Ry estimated scf accuracy < 0.07385831 Ry total magnetization = 30.22 Bohr mag/cell absolute magnetization = 35.03 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.26E-06, avg # of iterations = 1.3 negative rho (up, down): 7.420E-04 7.909E-04 total cpu time spent up to now is 7152.6 secs total energy = -4875.88215472 Ry Harris-Foulkes estimate = -4875.88323530 Ry estimated scf accuracy < 0.11434219 Ry total magnetization = 30.23 Bohr mag/cell absolute magnetization = 35.04 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.26E-06, avg # of iterations = 1.1 negative rho (up, down): 7.240E-04 7.135E-04 total cpu time spent up to now is 7159.8 secs total energy = -4875.88217161 Ry Harris-Foulkes estimate = -4875.88276023 Ry estimated scf accuracy < 0.05540469 Ry total magnetization = 30.20 Bohr mag/cell absolute magnetization = 35.02 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.26E-06, avg # of iterations = 2.1 negative rho (up, down): 7.001E-04 6.425E-04 total cpu time spent up to now is 7169.5 secs total energy = -4875.88196995 Ry Harris-Foulkes estimate = -4875.88246647 Ry estimated scf accuracy < 0.01337622 Ry total magnetization = 30.19 Bohr mag/cell absolute magnetization = 35.01 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.71E-06, avg # of iterations = 9.1 negative rho (up, down): 6.522E-04 5.578E-04 total cpu time spent up to now is 7186.8 secs total energy = -4875.88216877 Ry Harris-Foulkes estimate = -4875.88261662 Ry estimated scf accuracy < 0.02363038 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.71E-06, avg # of iterations = 1.0 negative rho (up, down): 6.521E-04 5.442E-04 total cpu time spent up to now is 7194.0 secs total energy = -4875.88229456 Ry Harris-Foulkes estimate = -4875.88251378 Ry estimated scf accuracy < 0.00421816 Ry total magnetization = 30.18 Bohr mag/cell absolute magnetization = 35.00 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.54E-07, avg # of iterations = 1.0 negative rho (up, down): 6.454E-04 5.248E-04 total cpu time spent up to now is 7201.2 secs total energy = -4875.88206719 Ry Harris-Foulkes estimate = -4875.88279447 Ry estimated scf accuracy < 0.06352785 Ry total magnetization = 30.17 Bohr mag/cell absolute magnetization = 34.99 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.54E-07, avg # of iterations = 1.8 negative rho (up, down): 6.443E-04 5.180E-04 total cpu time spent up to now is 7210.1 secs total energy = -4875.88242106 Ry Harris-Foulkes estimate = -4875.88246409 Ry estimated scf accuracy < 0.00128667 Ry total magnetization = 30.17 Bohr mag/cell absolute magnetization = 34.99 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 1.0 negative rho (up, down): 6.549E-04 5.332E-04 total cpu time spent up to now is 7217.3 secs total energy = -4875.88242044 Ry Harris-Foulkes estimate = -4875.88246950 Ry estimated scf accuracy < 0.00097668 Ry total magnetization = 30.17 Bohr mag/cell absolute magnetization = 34.99 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 1.0 negative rho (up, down): 6.409E-04 5.076E-04 total cpu time spent up to now is 7224.5 secs total energy = -4875.88244697 Ry Harris-Foulkes estimate = -4875.88245259 Ry estimated scf accuracy < 0.00028359 Ry total magnetization = 30.17 Bohr mag/cell absolute magnetization = 34.99 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-08, avg # of iterations = 1.0 negative rho (up, down): 6.383E-04 5.023E-04 total cpu time spent up to now is 7231.6 secs total energy = -4875.88245063 Ry Harris-Foulkes estimate = -4875.88246360 Ry estimated scf accuracy < 0.00023285 Ry total magnetization = 30.17 Bohr mag/cell absolute magnetization = 34.99 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 1.0 negative rho (up, down): 6.327E-04 4.925E-04 total cpu time spent up to now is 7238.8 secs total energy = -4875.88245626 Ry Harris-Foulkes estimate = -4875.88247089 Ry estimated scf accuracy < 0.00050729 Ry total magnetization = 30.17 Bohr mag/cell absolute magnetization = 34.99 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 5.010E-04 total cpu time spent up to now is 7245.9 secs total energy = -4875.88245511 Ry Harris-Foulkes estimate = -4875.88247005 Ry estimated scf accuracy < 0.00010128 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.99 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.0 negative rho (up, down): 6.324E-04 4.921E-04 total cpu time spent up to now is 7253.1 secs total energy = -4875.88246046 Ry Harris-Foulkes estimate = -4875.88247119 Ry estimated scf accuracy < 0.00035530 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.99 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.8 negative rho (up, down): 6.323E-04 4.910E-04 total cpu time spent up to now is 7261.0 secs total energy = -4875.88246529 Ry Harris-Foulkes estimate = -4875.88247050 Ry estimated scf accuracy < 0.00005354 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.904E-04 total cpu time spent up to now is 7268.1 secs total energy = -4875.88246369 Ry Harris-Foulkes estimate = -4875.88247325 Ry estimated scf accuracy < 0.00042292 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.327E-04 4.916E-04 total cpu time spent up to now is 7275.3 secs total energy = -4875.88246123 Ry Harris-Foulkes estimate = -4875.88247392 Ry estimated scf accuracy < 0.00089912 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.903E-04 total cpu time spent up to now is 7282.6 secs total energy = -4875.88246473 Ry Harris-Foulkes estimate = -4875.88247278 Ry estimated scf accuracy < 0.00045262 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.904E-04 total cpu time spent up to now is 7289.8 secs total energy = -4875.88246796 Ry Harris-Foulkes estimate = -4875.88247135 Ry estimated scf accuracy < 0.00008724 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.903E-04 total cpu time spent up to now is 7297.0 secs total energy = -4875.88246891 Ry Harris-Foulkes estimate = -4875.88247065 Ry estimated scf accuracy < 0.00003934 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.96E-09, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.904E-04 total cpu time spent up to now is 7304.1 secs total energy = -4875.88246961 Ry Harris-Foulkes estimate = -4875.88247015 Ry estimated scf accuracy < 0.00001125 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.905E-04 total cpu time spent up to now is 7311.3 secs total energy = -4875.88246918 Ry Harris-Foulkes estimate = -4875.88247034 Ry estimated scf accuracy < 0.00001615 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.904E-04 total cpu time spent up to now is 7318.4 secs total energy = -4875.88246981 Ry Harris-Foulkes estimate = -4875.88247004 Ry estimated scf accuracy < 0.00001535 Ry total magnetization = 30.16 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.904E-04 total cpu time spent up to now is 7325.7 secs total energy = -4875.88246977 Ry Harris-Foulkes estimate = -4875.88247041 Ry estimated scf accuracy < 0.00000913 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.904E-04 total cpu time spent up to now is 7332.7 secs total energy = -4875.88247008 Ry Harris-Foulkes estimate = -4875.88247010 Ry estimated scf accuracy < 0.00000207 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7340.0 secs total energy = -4875.88246995 Ry Harris-Foulkes estimate = -4875.88247032 Ry estimated scf accuracy < 0.00001587 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7347.1 secs total energy = -4875.88246998 Ry Harris-Foulkes estimate = -4875.88247043 Ry estimated scf accuracy < 0.00004604 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7354.2 secs total energy = -4875.88247000 Ry Harris-Foulkes estimate = -4875.88247045 Ry estimated scf accuracy < 0.00001629 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7361.4 secs total energy = -4875.88247010 Ry Harris-Foulkes estimate = -4875.88247037 Ry estimated scf accuracy < 0.00000715 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7368.5 secs total energy = -4875.88247021 Ry Harris-Foulkes estimate = -4875.88247033 Ry estimated scf accuracy < 0.00000313 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7375.7 secs total energy = -4875.88247027 Ry Harris-Foulkes estimate = -4875.88247033 Ry estimated scf accuracy < 0.00000185 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.75E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7382.8 secs total energy = -4875.88247034 Ry Harris-Foulkes estimate = -4875.88247037 Ry estimated scf accuracy < 0.00000161 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7390.0 secs total energy = -4875.88247035 Ry Harris-Foulkes estimate = -4875.88247047 Ry estimated scf accuracy < 0.00000430 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.905E-04 total cpu time spent up to now is 7397.1 secs total energy = -4875.88247032 Ry Harris-Foulkes estimate = -4875.88247045 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7404.2 secs total energy = -4875.88247040 Ry Harris-Foulkes estimate = -4875.88247038 Ry estimated scf accuracy < 0.00000079 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.904E-04 total cpu time spent up to now is 7411.4 secs total energy = -4875.88247042 Ry Harris-Foulkes estimate = -4875.88247045 Ry estimated scf accuracy < 0.00000264 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.905E-04 total cpu time spent up to now is 7418.5 secs total energy = -4875.88247041 Ry Harris-Foulkes estimate = -4875.88247049 Ry estimated scf accuracy < 0.00000700 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7425.7 secs total energy = -4875.88247047 Ry Harris-Foulkes estimate = -4875.88247047 Ry estimated scf accuracy < 0.00000199 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.905E-04 total cpu time spent up to now is 7432.9 secs total energy = -4875.88247042 Ry Harris-Foulkes estimate = -4875.88247051 Ry estimated scf accuracy < 0.00000088 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7440.1 secs total energy = -4875.88247045 Ry Harris-Foulkes estimate = -4875.88247047 Ry estimated scf accuracy < 0.00000131 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.98 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7447.3 secs total energy = -4875.88247047 Ry Harris-Foulkes estimate = -4875.88247050 Ry estimated scf accuracy < 0.00000073 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7454.5 secs total energy = -4875.88247050 Ry Harris-Foulkes estimate = -4875.88247051 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7461.6 secs total energy = -4875.88247049 Ry Harris-Foulkes estimate = -4875.88247054 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7468.7 secs total energy = -4875.88247049 Ry Harris-Foulkes estimate = -4875.88247052 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7475.9 secs total energy = -4875.88247051 Ry Harris-Foulkes estimate = -4875.88247051 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7483.0 secs total energy = -4875.88247051 Ry Harris-Foulkes estimate = -4875.88247053 Ry estimated scf accuracy < 0.00000076 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7490.2 secs total energy = -4875.88247052 Ry Harris-Foulkes estimate = -4875.88247053 Ry estimated scf accuracy < 0.00000141 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7497.4 secs total energy = -4875.88247052 Ry Harris-Foulkes estimate = -4875.88247054 Ry estimated scf accuracy < 0.00000053 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7504.6 secs total energy = -4875.88247053 Ry Harris-Foulkes estimate = -4875.88247053 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7511.7 secs total energy = -4875.88247053 Ry Harris-Foulkes estimate = -4875.88247054 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7518.8 secs total energy = -4875.88247054 Ry Harris-Foulkes estimate = -4875.88247054 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7526.0 secs total energy = -4875.88247055 Ry Harris-Foulkes estimate = -4875.88247054 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7533.2 secs total energy = -4875.88247053 Ry Harris-Foulkes estimate = -4875.88247055 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7540.3 secs total energy = -4875.88247054 Ry Harris-Foulkes estimate = -4875.88247054 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7547.4 secs total energy = -4875.88247054 Ry Harris-Foulkes estimate = -4875.88247055 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7554.5 secs total energy = -4875.88247055 Ry Harris-Foulkes estimate = -4875.88247055 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7561.7 secs total energy = -4875.88247054 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7568.9 secs total energy = -4875.88247055 Ry Harris-Foulkes estimate = -4875.88247055 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7576.0 secs total energy = -4875.88247055 Ry Harris-Foulkes estimate = -4875.88247055 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7583.2 secs total energy = -4875.88247055 Ry Harris-Foulkes estimate = -4875.88247055 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7590.4 secs total energy = -4875.88247055 Ry Harris-Foulkes estimate = -4875.88247055 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7597.5 secs total energy = -4875.88247055 Ry Harris-Foulkes estimate = -4875.88247055 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7604.7 secs total energy = -4875.88247055 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7611.8 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7619.0 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.99E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7626.1 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.99E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7633.2 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.99E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7640.4 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.99E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7647.7 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7654.8 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7661.9 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7669.0 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7676.2 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7683.3 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7690.4 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.02E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7697.5 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.02E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7704.7 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 84 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.02E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7711.9 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 85 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.02E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7719.1 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 86 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7726.5 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 7.2E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 87 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7733.8 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 88 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7740.9 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 89 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7748.1 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 9.3E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 90 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7755.3 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 91 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7762.6 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 92 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7769.7 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 93 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7776.9 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 94 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7784.0 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 95 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7791.1 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 6.9E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 96 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7798.1 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 97 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7805.3 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 6.7E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 98 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7812.5 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration # 99 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7819.6 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 4.9E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration #100 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7164 constr: 0.0000 atom: 2 charge: 7.3479 magn: 0.7212 constr: 0.0000 atom: 3 charge: 7.3371 magn: 0.6541 constr: 0.0000 atom: 4 charge: 7.3371 magn: 0.6563 constr: 0.0000 atom: 5 charge: 7.3408 magn: 0.6112 constr: 0.0000 atom: 6 charge: 7.3406 magn: 0.6217 constr: 0.0000 atom: 7 charge: 7.3373 magn: 0.6198 constr: 0.0000 atom: 8 charge: 7.3384 magn: 0.6201 constr: 0.0000 atom: 9 charge: 7.3145 magn: 0.6553 constr: 0.0000 atom: 10 charge: 7.3173 magn: 0.6508 constr: 0.0000 atom: 11 charge: 7.1557 magn: 0.6857 constr: 0.0000 atom: 12 charge: 7.1408 magn: 0.6403 constr: 0.0000 atom: 13 charge: 7.3479 magn: 0.7210 constr: 0.0000 atom: 14 charge: 7.3483 magn: 0.7174 constr: 0.0000 atom: 15 charge: 7.3372 magn: 0.6521 constr: 0.0000 atom: 16 charge: 7.3373 magn: 0.6497 constr: 0.0000 atom: 17 charge: 7.3403 magn: 0.6231 constr: 0.0000 atom: 18 charge: 7.3405 magn: 0.6155 constr: 0.0000 atom: 19 charge: 7.3398 magn: 0.6287 constr: 0.0000 atom: 20 charge: 7.3379 magn: 0.6168 constr: 0.0000 atom: 21 charge: 7.3057 magn: 0.6348 constr: 0.0000 atom: 22 charge: 7.3184 magn: 0.6397 constr: 0.0000 atom: 23 charge: 7.3223 magn: 0.7052 constr: 0.0000 atom: 24 charge: 7.2963 magn: 0.6908 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7224 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7193 constr: 0.0000 atom: 27 charge: 7.3372 magn: 0.6561 constr: 0.0000 atom: 28 charge: 7.3373 magn: 0.6492 constr: 0.0000 atom: 29 charge: 7.3404 magn: 0.6208 constr: 0.0000 atom: 30 charge: 7.3400 magn: 0.6187 constr: 0.0000 atom: 31 charge: 7.3387 magn: 0.6133 constr: 0.0000 atom: 32 charge: 7.3385 magn: 0.6257 constr: 0.0000 atom: 33 charge: 7.3200 magn: 0.6503 constr: 0.0000 atom: 34 charge: 7.2926 magn: 0.6435 constr: 0.0000 atom: 35 charge: 7.2668 magn: 0.6214 constr: 0.0000 atom: 36 charge: 7.3107 magn: 0.6939 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7193 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7227 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6518 constr: 0.0000 atom: 40 charge: 7.3373 magn: 0.6503 constr: 0.0000 atom: 41 charge: 7.3401 magn: 0.6244 constr: 0.0000 atom: 42 charge: 7.3405 magn: 0.6178 constr: 0.0000 atom: 43 charge: 7.3361 magn: 0.6175 constr: 0.0000 atom: 44 charge: 7.3384 magn: 0.6285 constr: 0.0000 atom: 45 charge: 7.3287 magn: 0.6395 constr: 0.0000 atom: 46 charge: 7.3171 magn: 0.6383 constr: 0.0000 atom: 47 charge: 7.2850 magn: 0.6983 constr: 0.0000 atom: 48 charge: 7.3098 magn: 0.7085 constr: 0.0000 atom: 49 charge: 1.1240 magn: 0.0067 constr: 0.0000 atom: 50 charge: 1.2268 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.3060 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4013 magn: 0.0007 constr: 0.0000 atom: 53 charge: 0.4935 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4686 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 7826.8 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 7.2E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration #101 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7833.9 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration #102 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7841.2 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration #103 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7848.3 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration #104 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7855.4 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration #105 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 total cpu time spent up to now is 7862.6 secs total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 6.9E-09 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell iteration #106 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-13, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.905E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7164 constr: 0.0000 atom: 2 charge: 7.3479 magn: 0.7212 constr: 0.0000 atom: 3 charge: 7.3371 magn: 0.6541 constr: 0.0000 atom: 4 charge: 7.3371 magn: 0.6563 constr: 0.0000 atom: 5 charge: 7.3408 magn: 0.6112 constr: 0.0000 atom: 6 charge: 7.3406 magn: 0.6216 constr: 0.0000 atom: 7 charge: 7.3374 magn: 0.6197 constr: 0.0000 atom: 8 charge: 7.3384 magn: 0.6201 constr: 0.0000 atom: 9 charge: 7.3145 magn: 0.6553 constr: 0.0000 atom: 10 charge: 7.3173 magn: 0.6508 constr: 0.0000 atom: 11 charge: 7.1557 magn: 0.6857 constr: 0.0000 atom: 12 charge: 7.1408 magn: 0.6403 constr: 0.0000 atom: 13 charge: 7.3479 magn: 0.7210 constr: 0.0000 atom: 14 charge: 7.3483 magn: 0.7174 constr: 0.0000 atom: 15 charge: 7.3372 magn: 0.6521 constr: 0.0000 atom: 16 charge: 7.3373 magn: 0.6497 constr: 0.0000 atom: 17 charge: 7.3403 magn: 0.6231 constr: 0.0000 atom: 18 charge: 7.3405 magn: 0.6155 constr: 0.0000 atom: 19 charge: 7.3398 magn: 0.6287 constr: 0.0000 atom: 20 charge: 7.3379 magn: 0.6167 constr: 0.0000 atom: 21 charge: 7.3057 magn: 0.6348 constr: 0.0000 atom: 22 charge: 7.3184 magn: 0.6397 constr: 0.0000 atom: 23 charge: 7.3224 magn: 0.7052 constr: 0.0000 atom: 24 charge: 7.2963 magn: 0.6908 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7224 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7193 constr: 0.0000 atom: 27 charge: 7.3372 magn: 0.6561 constr: 0.0000 atom: 28 charge: 7.3373 magn: 0.6492 constr: 0.0000 atom: 29 charge: 7.3404 magn: 0.6208 constr: 0.0000 atom: 30 charge: 7.3400 magn: 0.6187 constr: 0.0000 atom: 31 charge: 7.3387 magn: 0.6133 constr: 0.0000 atom: 32 charge: 7.3385 magn: 0.6257 constr: 0.0000 atom: 33 charge: 7.3200 magn: 0.6503 constr: 0.0000 atom: 34 charge: 7.2926 magn: 0.6435 constr: 0.0000 atom: 35 charge: 7.2668 magn: 0.6214 constr: 0.0000 atom: 36 charge: 7.3107 magn: 0.6939 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7193 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7227 constr: 0.0000 atom: 39 charge: 7.3373 magn: 0.6518 constr: 0.0000 atom: 40 charge: 7.3373 magn: 0.6503 constr: 0.0000 atom: 41 charge: 7.3401 magn: 0.6243 constr: 0.0000 atom: 42 charge: 7.3405 magn: 0.6178 constr: 0.0000 atom: 43 charge: 7.3361 magn: 0.6175 constr: 0.0000 atom: 44 charge: 7.3384 magn: 0.6285 constr: 0.0000 atom: 45 charge: 7.3287 magn: 0.6395 constr: 0.0000 atom: 46 charge: 7.3171 magn: 0.6383 constr: 0.0000 atom: 47 charge: 7.2850 magn: 0.6983 constr: 0.0000 atom: 48 charge: 7.3098 magn: 0.7085 constr: 0.0000 atom: 49 charge: 1.1240 magn: 0.0067 constr: 0.0000 atom: 50 charge: 1.2268 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.3060 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4013 magn: 0.0007 constr: 0.0000 atom: 53 charge: 0.4935 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4686 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 7869.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0258 -13.8778 -8.0639 -7.4109 -6.4327 -5.9809 -5.4688 -4.1967 -3.6357 -3.5856 -3.5757 -3.5706 -3.4184 -2.8577 -2.8514 -2.8441 -2.8242 -2.6483 -2.3295 -2.3264 -2.3209 -2.3177 -2.1379 -2.1213 -2.1096 -2.0745 -2.0670 -2.0606 -2.0300 -2.0286 -1.9540 -1.9388 -1.9289 -1.8770 -1.6918 -1.6828 -1.6502 -1.6236 -1.6194 -1.5322 -1.4541 -1.4054 -1.4051 -1.3449 -1.2883 -1.2751 -1.2732 -1.2659 -1.2611 -1.2602 -1.1714 -1.1519 -1.1423 -1.1377 -1.1145 -1.1099 -0.9454 -0.8814 -0.8523 -0.8442 -0.8430 -0.8342 -0.8287 -0.8264 -0.8195 -0.7997 -0.6969 -0.6916 -0.6897 -0.6882 -0.6873 -0.6862 -0.6792 -0.6764 -0.6721 -0.6355 -0.6175 -0.6083 -0.5971 -0.5911 -0.5861 -0.5803 -0.5729 -0.5705 -0.4991 -0.4980 -0.4975 -0.4959 -0.4279 -0.3243 -0.3181 -0.3108 -0.3051 -0.2606 -0.2533 -0.2452 -0.2376 -0.1455 -0.1391 -0.1378 -0.1314 -0.0869 -0.0765 -0.0710 -0.0636 -0.0346 0.0120 0.0206 0.0247 0.0256 0.0288 0.0312 0.0358 0.0624 0.1134 0.1174 0.1221 0.1391 0.1441 0.1615 0.1691 0.1762 0.1837 0.2515 0.2570 0.2608 0.2631 0.2689 0.2763 0.2793 0.3051 0.4046 0.4110 0.4209 0.4255 0.4482 0.4540 0.5814 0.6017 0.6126 0.6234 0.6485 0.6803 0.7040 0.7077 0.7084 0.7109 0.7112 0.7276 0.7630 0.7748 0.7815 0.8102 0.8139 0.8167 0.8211 0.8335 0.8457 0.8833 0.8974 0.9037 0.9274 0.9298 0.9477 0.9603 0.9775 0.9831 0.9860 0.9983 1.0133 1.0155 1.0201 1.0239 1.0471 1.0592 1.0723 1.0827 1.0904 1.1044 1.1127 1.1189 1.1224 1.1363 1.1580 1.1838 1.1883 1.1955 1.2032 1.2201 1.2244 1.2364 1.2503 1.2584 1.2670 1.2750 1.2773 1.2882 1.3086 1.3838 1.3882 1.3906 1.4293 1.4433 1.4448 1.4513 1.4544 1.4567 1.4615 1.4632 1.4640 1.4686 1.5750 1.6096 1.6178 1.6308 1.6361 1.6433 1.6469 1.6555 1.6874 1.7188 1.7236 1.7656 1.7727 1.7869 1.7946 1.8014 1.8073 1.8129 1.8166 1.8173 1.8559 1.8559 1.8591 1.8803 1.8996 1.9409 1.9451 1.9485 1.9607 1.9674 1.9701 1.9766 1.9796 1.9814 1.9969 2.0039 2.0691 2.0729 2.0781 2.0796 2.0844 2.0946 2.0983 2.1030 2.1275 2.1411 2.1594 2.3583 2.3649 2.6819 2.7001 2.7044 2.7294 2.7679 2.7784 2.7793 2.8809 3.2503 3.3426 3.3564 3.3621 3.4160 3.4895 3.5199 3.5205 3.5456 3.8033 3.8225 3.8638 4.0581 4.3009 4.9839 5.3529 5.3752 5.4180 5.4339 5.4512 5.6869 5.9415 6.4652 6.5359 6.6572 6.8627 6.9322 6.9671 7.0140 7.0805 7.0903 7.1222 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0257 -13.8777 -8.0661 -7.4105 -6.1090 -5.9352 -5.1504 -5.0387 -4.2102 -3.9173 -3.4590 -3.3256 -3.2966 -2.9372 -2.7153 -2.7053 -2.6988 -2.6846 -2.4533 -2.4480 -2.4215 -2.3708 -2.1706 -2.1653 -2.0979 -2.0351 -2.0203 -1.9407 -1.9375 -1.8526 -1.8239 -1.8148 -1.7995 -1.7670 -1.6282 -1.5665 -1.5382 -1.5252 -1.5060 -1.5000 -1.4834 -1.4711 -1.4456 -1.4043 -1.3597 -1.2792 -1.2545 -1.2452 -1.2346 -1.2259 -1.2194 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1.2754 1.2852 1.3225 1.3394 1.3637 1.3703 1.3759 1.3842 1.3990 1.4065 1.4176 1.4201 1.4330 1.4414 1.4570 1.4690 1.4834 1.4980 1.5035 1.5098 1.5166 1.5308 1.5395 1.5841 1.5975 1.6069 1.6172 1.6244 1.6288 1.6322 1.6409 1.6740 1.6787 1.6931 1.7135 1.7163 1.7198 1.7298 1.7589 1.7837 1.7867 1.7917 1.7928 1.8001 1.8112 1.8175 1.8240 1.8341 1.8401 1.8448 1.8569 1.8713 1.8783 1.8974 1.9009 1.9042 1.9096 1.9129 1.9270 1.9395 1.9528 1.9733 1.9781 1.9834 1.9916 1.9964 2.0240 2.0790 2.0834 2.0929 2.1345 2.1401 2.1961 2.3758 2.3829 2.4259 2.4301 2.5675 2.5749 2.6220 2.6437 2.6841 2.8303 3.0706 3.6030 3.6396 3.8104 3.8259 3.8736 3.9364 4.0868 4.3002 4.8029 4.8792 4.9151 5.1797 5.1960 5.2160 5.2747 5.4140 5.4706 5.6687 5.8682 6.0672 6.2723 6.3201 6.7237 6.7672 6.8439 6.9411 7.0779 7.1661 7.2404 7.3055 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0256 -13.8785 -8.0670 -7.4098 -5.9790 -5.7007 -4.8392 -4.7345 -4.7245 -3.9815 -3.9342 -3.8620 -3.6961 -3.3540 -3.2109 -2.8533 -2.7662 -2.4975 -2.2418 -2.1772 -2.1688 -1.9312 -1.9166 -1.9086 -1.9028 -1.8738 -1.8589 -1.8256 -1.7771 -1.7622 -1.7566 -1.7386 -1.7081 -1.6715 -1.5368 -1.5262 -1.5009 -1.4919 -1.4592 -1.4562 -1.4445 -1.4303 -1.3916 -1.3829 -1.3584 -1.3554 -1.3303 -1.3203 -1.3043 -1.3006 -1.2871 -1.2785 -1.2413 -1.2350 -1.2341 -1.2282 -1.1765 -1.1403 -1.1386 -1.1292 -1.0690 -1.0638 -0.9531 -0.9469 -0.9266 -0.8961 -0.8905 -0.8760 -0.8205 -0.8102 -0.7680 -0.7602 -0.7321 -0.6986 -0.6867 -0.6698 -0.6534 -0.6231 -0.5829 -0.4852 -0.4790 -0.4650 -0.4584 -0.4516 -0.4378 -0.4317 -0.3850 -0.3739 -0.3618 -0.3561 -0.3493 -0.2934 -0.2802 -0.2788 -0.1718 -0.1417 -0.1380 -0.0855 -0.0640 -0.0466 -0.0407 -0.0104 -0.0077 0.0041 0.0148 0.0218 0.0337 0.0587 0.0663 0.0765 0.0846 0.0914 0.0963 0.1058 0.1750 0.1836 0.1936 0.2076 0.2231 0.2298 0.2536 0.2598 0.2684 0.2724 0.2774 0.2908 0.3027 0.3078 0.3155 0.3369 0.3549 0.3574 0.3651 0.3820 0.3909 0.4153 0.4229 0.4261 0.4377 0.4467 0.5080 0.5295 0.5486 0.5558 0.5655 0.5963 0.6000 0.6175 0.6386 0.6648 0.6671 0.6776 0.6849 0.6879 0.6967 0.7056 0.7278 0.7816 0.8088 0.8180 0.8384 0.8625 0.8738 0.8925 0.9023 0.9070 0.9125 0.9149 0.9178 0.9278 0.9374 0.9791 1.0005 1.0057 1.0314 1.0461 1.0750 1.0887 1.0993 1.1036 1.1131 1.1718 1.1742 1.1905 1.2035 1.2145 1.2278 1.2589 1.2663 1.2712 1.3012 1.3077 1.3124 1.3223 1.3299 1.3380 1.3417 1.3472 1.3762 1.3968 1.4195 1.4293 1.4364 1.4843 1.4905 1.4961 1.5051 1.5088 1.5220 1.5488 1.5622 1.5680 1.5722 1.5759 1.5912 1.5998 1.6086 1.6176 1.6373 1.6663 1.6776 1.7034 1.7225 1.7314 1.7499 1.7695 1.8025 1.8245 1.8270 1.8466 1.8482 1.8616 1.8660 1.8681 1.8764 1.8906 1.8943 1.8975 1.9042 1.9122 1.9383 1.9512 1.9611 1.9652 1.9744 1.9791 1.9816 1.9832 1.9914 1.9955 1.9972 2.0003 2.0043 2.0094 2.0161 2.0446 2.0761 2.0893 2.0954 2.1190 2.5773 2.6192 2.6960 2.7118 2.8096 3.0949 3.3483 3.4012 3.8020 3.8058 3.9865 4.0615 4.1111 4.1367 4.3698 4.4022 4.4568 4.4855 4.5238 4.6637 4.6878 4.7265 5.2239 5.4409 5.5795 5.7078 5.7341 5.7602 5.7988 6.0824 6.1689 6.1782 6.2614 6.3458 6.5493 6.6149 6.6556 6.7792 6.9926 7.0326 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0257 -13.8786 -8.0650 -7.4103 -6.1016 -5.9287 -5.1521 -5.0431 -4.2176 -3.9217 -3.4531 -3.3237 -3.3022 -2.9360 -2.7142 -2.7036 -2.6943 -2.6904 -2.4531 -2.4477 -2.4243 -2.3699 -2.1702 -2.1651 -2.0971 -2.0309 -2.0212 -1.9416 -1.9388 -1.8527 -1.8243 -1.8151 -1.8004 -1.7697 -1.6265 -1.5676 -1.5359 -1.5233 -1.5035 -1.5005 -1.4864 -1.4711 -1.4489 -1.4000 -1.3597 -1.2828 -1.2552 -1.2477 -1.2325 -1.2263 -1.2152 -1.1929 -1.1808 -1.1572 -1.1393 -1.1284 -1.0798 -1.0728 -1.0692 -1.0650 -1.0463 -1.0321 -0.9836 -0.9687 -0.9586 -0.8840 -0.8337 -0.7763 -0.7674 -0.7116 -0.6952 -0.6775 -0.6663 -0.6620 -0.6573 -0.6420 -0.6345 -0.6274 -0.6142 -0.5738 -0.4841 -0.4602 -0.4407 -0.4381 -0.4123 -0.3779 -0.3676 -0.3568 -0.3077 -0.3005 -0.2674 -0.2652 -0.2596 -0.2535 -0.2252 -0.2186 -0.2038 -0.1966 -0.1556 -0.1202 -0.1104 -0.0572 -0.0132 -0.0060 0.0136 0.0193 0.0242 0.0293 0.0412 0.0496 0.0578 0.0645 0.1123 0.1189 0.1291 0.1613 0.1685 0.1794 0.2024 0.2055 0.2172 0.2374 0.2433 0.2465 0.2528 0.2588 0.2952 0.3016 0.3469 0.3562 0.3696 0.3787 0.3914 0.3946 0.3991 0.4037 0.4295 0.4496 0.4579 0.5434 0.5567 0.5667 0.5746 0.5909 0.5981 0.6011 0.6130 0.6190 0.6327 0.6452 0.6529 0.6611 0.6850 0.6906 0.7502 0.8090 0.8222 0.8340 0.8418 0.8486 0.8682 0.8741 0.8793 0.8851 0.8909 0.8951 0.9096 0.9333 0.9906 1.0114 1.0253 1.0294 1.0543 1.0676 1.0781 1.0970 1.1327 1.1407 1.1536 1.1602 1.1629 1.1954 1.2232 1.2316 1.2417 1.2628 1.2749 1.2829 1.3212 1.3394 1.3613 1.3733 1.3785 1.3841 1.3983 1.4067 1.4176 1.4209 1.4343 1.4402 1.4525 1.4679 1.4887 1.4963 1.5038 1.5107 1.5166 1.5286 1.5391 1.5876 1.5970 1.6025 1.6171 1.6238 1.6275 1.6325 1.6448 1.6636 1.6778 1.6945 1.7123 1.7149 1.7201 1.7346 1.7585 1.7848 1.7855 1.7913 1.7951 1.8013 1.8135 1.8170 1.8250 1.8343 1.8392 1.8438 1.8560 1.8717 1.8764 1.8961 1.9000 1.9056 1.9115 1.9135 1.9274 1.9355 1.9528 1.9718 1.9760 1.9816 1.9866 2.0058 2.0242 2.0738 2.0827 2.0956 2.1333 2.1408 2.1982 2.3762 2.3845 2.4260 2.4314 2.5663 2.5799 2.6050 2.6403 2.6802 2.8411 3.0694 3.6062 3.6386 3.7850 3.8343 3.8683 3.9178 4.0925 4.2825 4.8285 4.8750 4.9030 5.1632 5.1914 5.2060 5.2314 5.4376 5.5046 5.7020 5.8722 6.1127 6.2835 6.3253 6.6735 6.7895 6.8620 6.9001 7.1497 7.2108 7.3013 7.3384 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0256 -13.8785 -8.0668 -7.4097 -5.9805 -5.6989 -4.8371 -4.7378 -4.7223 -3.9916 -3.9294 -3.8618 -3.6828 -3.3706 -3.2145 -2.8403 -2.7605 -2.5041 -2.2485 -2.1772 -2.1704 -1.9285 -1.9149 -1.9105 -1.9037 -1.8848 -1.8426 -1.8257 -1.7828 -1.7664 -1.7554 -1.7338 -1.7077 -1.6708 -1.5347 -1.5268 -1.5069 -1.4890 -1.4609 -1.4583 -1.4355 -1.4130 -1.3986 -1.3695 -1.3659 -1.3535 -1.3390 -1.3182 -1.3111 -1.3003 -1.2871 -1.2733 -1.2377 -1.2352 -1.2336 -1.2276 -1.1881 -1.1428 -1.1369 -1.1278 -1.0717 -1.0608 -0.9761 -0.9423 -0.9328 -0.8949 -0.8826 -0.8476 -0.8251 -0.8170 -0.7656 -0.7621 -0.7567 -0.6892 -0.6855 -0.6568 -0.6376 -0.6262 -0.5951 -0.4826 -0.4736 -0.4643 -0.4594 -0.4522 -0.4471 -0.4356 -0.3849 -0.3732 -0.3620 -0.3595 -0.3558 -0.2922 -0.2804 -0.2796 -0.1695 -0.1479 -0.1377 -0.0883 -0.0612 -0.0498 -0.0409 -0.0102 -0.0061 0.0045 0.0107 0.0229 0.0323 0.0535 0.0738 0.0772 0.0859 0.0906 0.0973 0.1064 0.1787 0.1820 0.1902 0.1959 0.2253 0.2296 0.2435 0.2571 0.2699 0.2739 0.2811 0.2881 0.3020 0.3107 0.3133 0.3446 0.3537 0.3568 0.3744 0.3822 0.4087 0.4217 0.4243 0.4317 0.4376 0.4420 0.5050 0.5352 0.5499 0.5561 0.5620 0.5909 0.6005 0.6106 0.6548 0.6652 0.6666 0.6731 0.6803 0.6879 0.6899 0.7015 0.7322 0.7651 0.8119 0.8313 0.8444 0.8632 0.8679 0.8963 0.9020 0.9097 0.9115 0.9171 0.9290 0.9342 0.9437 0.9856 0.9984 1.0133 1.0274 1.0430 1.0828 1.0904 1.0969 1.1043 1.1179 1.1701 1.1810 1.1897 1.2001 1.2122 1.2233 1.2558 1.2644 1.2784 1.2988 1.3068 1.3106 1.3162 1.3290 1.3348 1.3448 1.3489 1.3742 1.3883 1.4067 1.4253 1.4360 1.4840 1.4943 1.4959 1.5076 1.5181 1.5275 1.5440 1.5626 1.5699 1.5724 1.5833 1.5883 1.5999 1.6121 1.6171 1.6279 1.6398 1.6766 1.7090 1.7319 1.7360 1.7499 1.7804 1.8012 1.8220 1.8244 1.8473 1.8484 1.8632 1.8666 1.8692 1.8853 1.8897 1.8930 1.9010 1.9023 1.9142 1.9208 1.9537 1.9607 1.9642 1.9760 1.9780 1.9822 1.9849 1.9907 1.9952 1.9977 2.0016 2.0068 2.0122 2.0152 2.0439 2.0662 2.0801 2.0960 2.1089 2.5681 2.6366 2.6869 2.7019 2.8240 3.0683 3.3378 3.3893 3.8056 3.8090 3.9803 4.0784 4.1309 4.1584 4.3547 4.3738 4.4028 4.5093 4.5216 4.6624 4.6905 4.7807 5.2585 5.5158 5.6344 5.7056 5.7352 5.7510 5.8189 6.0718 6.1617 6.1774 6.2057 6.3165 6.4772 6.6319 6.6482 6.6940 7.0172 7.0425 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0159 -13.8683 -8.0619 -7.4012 -6.4821 -5.9806 -5.5128 -4.2245 -3.6327 -3.5939 -3.5845 -3.5788 -3.3842 -2.8364 -2.8300 -2.8218 -2.7978 -2.5722 -1.9853 -1.9814 -1.9738 -1.9693 -1.8776 -1.8465 -1.8275 -1.8159 -1.8054 -1.8036 -1.7971 -1.7596 -1.7579 -1.7539 -1.7498 -1.7261 -1.3061 -1.2911 -1.2747 -1.1425 -1.1014 -1.0735 -1.0734 -1.0700 -1.0682 -0.9867 -0.9594 -0.9523 -0.9377 -0.8241 -0.7788 -0.7729 -0.7604 -0.7349 -0.7066 -0.7007 -0.6881 -0.6247 -0.5884 -0.4690 -0.4598 -0.4456 -0.4340 -0.3298 -0.2339 -0.2296 -0.2283 -0.2188 -0.1641 -0.1577 -0.1550 -0.1464 -0.1328 -0.1105 -0.1093 -0.1000 -0.0983 -0.0886 -0.0733 -0.0659 -0.0487 -0.0365 -0.0052 -0.0005 0.0030 0.0035 0.0525 0.0529 0.0532 0.0537 0.1851 0.1942 0.1997 0.2052 0.2133 0.2270 0.2348 0.2451 0.2500 0.3850 0.3910 0.4122 0.4167 0.4755 0.4904 0.4913 0.5317 0.5493 0.5549 0.5709 0.5738 0.5930 0.5979 0.6144 0.6199 0.6591 0.7145 0.7303 0.7404 0.7426 0.7489 0.7580 0.7906 0.8336 0.8404 0.8452 0.8531 0.8620 0.8638 0.8835 0.8917 0.8935 0.9024 1.0074 1.0222 1.0381 1.0480 1.0592 1.0607 1.0698 1.0723 1.1650 1.1687 1.2177 1.3138 1.3363 1.3619 1.3845 1.3913 1.4002 1.4260 1.4273 1.4274 1.4276 1.4314 1.4480 1.4778 1.4829 1.4979 1.5020 1.5034 1.5115 1.5132 1.5294 1.5644 1.5770 1.5866 1.5884 1.6011 1.6248 1.6280 1.6424 1.6488 1.6677 1.6822 1.7105 1.7156 1.7268 1.7307 1.7330 1.7380 1.7506 1.7797 1.7827 1.7886 1.7914 1.8314 1.8375 1.8392 1.8486 1.8536 1.8599 1.8734 1.8844 1.8909 1.9038 1.9262 1.9298 1.9337 1.9355 1.9700 1.9947 1.9994 2.0506 2.0543 2.0873 2.0974 2.1703 2.1812 2.1866 2.1916 2.1939 2.1965 2.1996 2.2051 2.2076 2.2152 2.2214 2.2478 2.2739 2.2797 2.2982 2.3513 2.3666 2.3863 2.4852 2.5374 2.5430 2.5574 2.5650 2.5785 2.5894 2.5965 2.5990 2.6031 2.6045 2.6113 2.6143 2.6211 2.6249 2.6342 2.6586 2.6606 2.7085 2.7237 2.7262 2.7363 2.7389 2.7412 2.7516 2.8368 2.8618 2.8646 2.8689 2.8718 2.8797 2.8877 2.8898 2.8909 2.9220 3.0408 3.0570 3.0645 3.1066 3.1843 3.2038 3.2548 3.2677 3.2841 3.3260 3.4812 3.7517 3.7703 3.7724 3.8288 3.9928 3.9956 3.9967 4.0099 4.2400 4.2557 4.2686 4.3074 4.4349 5.0055 5.4352 5.4510 5.6046 5.6281 5.6923 5.8397 6.0011 6.4678 6.6034 6.7449 6.9329 7.0031 7.0266 7.0879 7.2119 7.2368 7.2908 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0159 -13.8683 -8.0642 -7.4008 -6.1473 -5.9422 -5.1952 -5.0829 -4.2420 -3.9347 -3.4295 -3.3179 -3.2806 -2.9211 -2.6480 -2.6335 -2.6138 -2.6022 -2.3452 -2.2416 -2.2329 -2.2168 -1.8525 -1.8440 -1.8264 -1.8050 -1.7739 -1.6940 -1.6067 -1.5815 -1.5695 -1.5637 -1.4328 -1.4104 -1.2625 -1.1825 -1.1294 -1.1156 -1.1108 -1.0857 -1.0406 -0.9888 -0.9812 -0.9598 -0.9566 -0.9440 -0.9290 -0.8168 -0.7713 -0.7200 -0.7020 -0.6902 -0.6851 -0.6805 -0.6746 -0.6603 -0.6487 -0.6336 -0.6113 -0.6036 -0.5958 -0.5678 -0.5155 -0.4846 -0.4016 -0.3763 -0.2735 -0.2519 -0.2493 -0.2378 -0.2299 -0.1752 -0.1699 -0.1599 -0.1424 -0.1266 -0.1207 -0.1172 -0.0776 -0.0127 0.0844 0.1023 0.1098 0.1346 0.1388 0.1441 0.1598 0.1682 0.2206 0.2228 0.2315 0.2557 0.2615 0.2658 0.2731 0.2830 0.3714 0.3787 0.3981 0.4202 0.5213 0.5302 0.5417 0.5547 0.5610 0.5676 0.5910 0.6042 0.6085 0.6123 0.6180 0.6293 0.6522 0.7077 0.7218 0.7357 0.7422 0.7537 0.7755 0.7927 0.8214 0.8261 0.8294 0.8323 0.8571 0.8782 0.8858 0.9078 0.9224 0.9280 0.9971 1.0071 1.0182 1.0352 1.0419 1.0564 1.0736 1.0963 1.1555 1.1656 1.1685 1.1917 1.2073 1.2147 1.2274 1.2380 1.2494 1.2603 1.2727 1.2847 1.2974 1.3058 1.3211 1.3455 1.3561 1.4130 1.4290 1.4351 1.4367 1.4494 1.4806 1.4961 1.5012 1.5021 1.5131 1.5291 1.5773 1.5943 1.6065 1.6277 1.6387 1.6415 1.6618 1.6675 1.6955 1.7071 1.7342 1.7732 1.7805 1.7877 1.7939 1.8135 1.8474 1.8624 1.8846 1.8899 1.9117 1.9222 1.9425 1.9501 1.9666 1.9806 2.0060 2.0298 2.0393 2.0739 2.0770 2.0837 2.0904 2.1159 2.1344 2.1480 2.1534 2.1836 2.1914 2.2018 2.2069 2.2187 2.2495 2.2583 2.2687 2.2724 2.2784 2.2814 2.2912 2.2978 2.3208 2.3403 2.3594 2.3975 2.4173 2.4230 2.4288 2.4350 2.4474 2.4636 2.4698 2.4776 2.4861 2.4911 2.4970 2.5132 2.5167 2.5244 2.5405 2.5558 2.5833 2.6001 2.6191 2.6305 2.6357 2.6443 2.6562 2.6605 2.6639 2.6752 2.6843 2.7101 2.7148 2.7355 2.7416 2.7531 2.7559 2.8054 2.8688 2.8811 2.8858 2.9404 2.9879 2.9960 3.0055 3.0146 3.0239 3.0988 3.1294 3.1371 3.1974 3.2364 3.3247 3.5371 3.8793 3.9261 4.0617 4.1381 4.2016 4.2262 4.3669 4.6690 4.9243 5.0661 5.1216 5.3814 5.4272 5.5234 5.5340 5.6013 5.6518 5.8107 6.0772 6.1637 6.2944 6.4340 6.8122 6.8563 6.9413 7.0121 7.1739 7.2748 7.3040 7.3204 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0157 -13.8691 -8.0651 -7.4001 -5.9763 -5.7453 -4.8798 -4.7732 -4.7626 -3.9927 -3.9519 -3.8730 -3.6950 -3.3224 -3.1536 -2.8035 -2.7049 -2.3111 -2.1236 -2.0044 -1.9943 -1.6571 -1.6032 -1.5807 -1.5758 -1.5738 -1.5314 -1.5170 -1.5051 -1.5020 -1.4917 -1.4097 -1.4050 -1.3752 -1.1573 -1.1124 -1.1055 -1.1030 -1.0878 -1.0728 -1.0673 -0.9967 -0.9709 -0.9203 -0.9149 -0.9037 -0.8913 -0.8820 -0.8571 -0.8519 -0.8493 -0.8311 -0.7524 -0.7513 -0.7175 -0.7012 -0.6903 -0.6747 -0.6403 -0.6115 -0.5897 -0.5337 -0.5241 -0.5207 -0.5012 -0.4946 -0.4550 -0.4132 -0.3583 -0.3521 -0.2315 -0.2193 -0.2004 -0.1854 -0.1772 -0.1533 -0.1379 -0.1272 -0.0788 -0.0672 -0.0263 0.0151 0.0246 0.0335 0.0699 0.1064 0.1582 0.1692 0.2280 0.2341 0.2494 0.2632 0.3031 0.3037 0.3843 0.4205 0.4503 0.4647 0.4694 0.4816 0.4925 0.4999 0.5191 0.5322 0.5393 0.5936 0.6032 0.6070 0.6078 0.6108 0.6268 0.6301 0.6389 0.6530 0.6924 0.7065 0.7377 0.8074 0.8288 0.8439 0.8611 0.8672 0.8887 0.8940 0.9044 0.9135 0.9162 0.9235 0.9481 0.9609 0.9992 1.0052 1.0160 1.0362 1.0457 1.0542 1.0652 1.0677 1.0729 1.0766 1.1203 1.1568 1.1893 1.1991 1.2045 1.2151 1.2276 1.2452 1.2475 1.2526 1.2613 1.2755 1.3002 1.3256 1.3317 1.3386 1.3542 1.3715 1.4514 1.4619 1.4835 1.4854 1.4994 1.5313 1.5352 1.5376 1.5598 1.5651 1.5754 1.5875 1.5879 1.6429 1.6513 1.6655 1.6757 1.6852 1.7077 1.7346 1.7457 1.7505 1.7569 1.7990 1.8006 1.8092 1.8180 1.8415 1.8563 1.9015 1.9249 1.9377 1.9463 1.9602 1.9779 1.9911 1.9996 2.0035 2.0208 2.0269 2.0339 2.0568 2.0752 2.0926 2.1176 2.1264 2.1365 2.1606 2.1726 2.1847 2.2124 2.2308 2.2395 2.2414 2.2447 2.2529 2.2771 2.2837 2.2899 2.2928 2.3136 2.3392 2.3534 2.3762 2.3871 2.4116 2.4533 2.4661 2.4836 2.5026 2.5325 2.5524 2.5592 2.5798 2.5863 2.5882 2.5956 2.6081 2.6091 2.6169 2.6220 2.6273 2.6501 2.6968 2.7078 2.7143 2.7246 2.7310 2.7340 2.7414 2.7458 2.7517 2.7557 2.7612 2.7757 2.7791 2.7970 2.8138 2.8202 2.8617 2.8746 2.8825 3.0885 3.1232 3.2027 3.2355 3.2641 3.4612 3.7935 3.8425 4.2480 4.2650 4.2816 4.3548 4.5031 4.5331 4.5964 4.7225 4.7375 4.7508 4.7716 4.8893 4.9503 4.9819 5.3179 5.5788 5.7031 5.9421 5.9726 6.0004 6.0061 6.1972 6.3072 6.4106 6.4418 6.4688 6.6281 6.6830 6.8605 6.9495 7.0992 7.1789 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0158 -13.8691 -8.0631 -7.4006 -6.1418 -5.9329 -5.1970 -5.0876 -4.2492 -3.9396 -3.4243 -3.3158 -3.2872 -2.9191 -2.6455 -2.6315 -2.6107 -2.6077 -2.3473 -2.2404 -2.2346 -2.2157 -1.8505 -1.8437 -1.8220 -1.8072 -1.7732 -1.6954 -1.6129 -1.5814 -1.5694 -1.5657 -1.4298 -1.4111 -1.2596 -1.1785 -1.1295 -1.1152 -1.1111 -1.0860 -1.0379 -0.9874 -0.9827 -0.9596 -0.9587 -0.9430 -0.9306 -0.8146 -0.7723 -0.7181 -0.7017 -0.6904 -0.6849 -0.6796 -0.6697 -0.6603 -0.6501 -0.6369 -0.6107 -0.6047 -0.5923 -0.5659 -0.5193 -0.4905 -0.4028 -0.3771 -0.2736 -0.2532 -0.2467 -0.2378 -0.2317 -0.1764 -0.1684 -0.1606 -0.1395 -0.1290 -0.1199 -0.1151 -0.0791 -0.0124 0.0858 0.1060 0.1084 0.1324 0.1391 0.1469 0.1582 0.1673 0.2210 0.2261 0.2288 0.2566 0.2619 0.2653 0.2730 0.2849 0.3732 0.3773 0.3943 0.4266 0.5134 0.5346 0.5406 0.5542 0.5639 0.5710 0.5885 0.5966 0.6095 0.6150 0.6196 0.6281 0.6750 0.6947 0.7078 0.7355 0.7404 0.7547 0.7803 0.7851 0.8245 0.8256 0.8278 0.8309 0.8570 0.8771 0.8891 0.9018 0.9241 0.9253 0.9870 1.0071 1.0201 1.0297 1.0408 1.0549 1.0937 1.1022 1.1558 1.1673 1.1774 1.1965 1.2098 1.2194 1.2244 1.2362 1.2449 1.2563 1.2689 1.2756 1.2951 1.3018 1.3199 1.3389 1.3587 1.4145 1.4253 1.4332 1.4379 1.4528 1.4736 1.4922 1.5009 1.5034 1.5138 1.5266 1.5707 1.5917 1.6091 1.6281 1.6422 1.6435 1.6554 1.6711 1.6880 1.7069 1.7348 1.7618 1.7789 1.7920 1.7953 1.8153 1.8403 1.8627 1.8846 1.8921 1.9153 1.9213 1.9420 1.9486 1.9625 1.9825 2.0033 2.0315 2.0445 2.0746 2.0770 2.0826 2.0912 2.1126 2.1399 2.1475 2.1568 2.1811 2.1898 2.1940 2.2054 2.2257 2.2510 2.2595 2.2650 2.2738 2.2791 2.2810 2.2925 2.2983 2.3155 2.3416 2.3563 2.3967 2.4189 2.4236 2.4297 2.4362 2.4487 2.4651 2.4675 2.4771 2.4848 2.4901 2.5031 2.5143 2.5163 2.5233 2.5425 2.5557 2.5863 2.5949 2.6179 2.6330 2.6400 2.6433 2.6541 2.6620 2.6641 2.6717 2.6851 2.7033 2.7144 2.7380 2.7417 2.7533 2.7575 2.7956 2.8705 2.8776 2.8891 2.9407 2.9877 2.9949 3.0076 3.0160 3.0271 3.0899 3.1309 3.1357 3.1819 3.2403 3.3388 3.5348 3.8843 3.9239 4.0638 4.1161 4.1652 4.2390 4.3755 4.6544 4.9439 5.0737 5.1079 5.3344 5.4296 5.5222 5.5370 5.5793 5.7153 5.8730 6.0708 6.2020 6.3053 6.4356 6.7640 6.8436 6.9412 6.9961 7.2284 7.2987 7.3477 7.3857 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0157 -13.8690 -8.0650 -7.4001 -5.9781 -5.7432 -4.8775 -4.7760 -4.7611 -4.0052 -3.9467 -3.8719 -3.6795 -3.3379 -3.1639 -2.7894 -2.6909 -2.3236 -2.1352 -2.0042 -1.9974 -1.6278 -1.5981 -1.5821 -1.5750 -1.5703 -1.5476 -1.5294 -1.5066 -1.5038 -1.4948 -1.4132 -1.4047 -1.3767 -1.1247 -1.1084 -1.1074 -1.0984 -1.0864 -1.0737 -1.0255 -1.0072 -0.9770 -0.9325 -0.9146 -0.9056 -0.8992 -0.8913 -0.8596 -0.8536 -0.8462 -0.8325 -0.7612 -0.7514 -0.7308 -0.7152 -0.6887 -0.6503 -0.6383 -0.6268 -0.5844 -0.5322 -0.5272 -0.5195 -0.5000 -0.4935 -0.4453 -0.4143 -0.3645 -0.3524 -0.2379 -0.2356 -0.1980 -0.1845 -0.1768 -0.1430 -0.1411 -0.1022 -0.0800 -0.0659 -0.0121 0.0144 0.0241 0.0319 0.0559 0.0854 0.1584 0.1648 0.2253 0.2300 0.2492 0.2627 0.3029 0.3039 0.3940 0.4164 0.4527 0.4639 0.4722 0.4794 0.4935 0.5005 0.5235 0.5326 0.5361 0.5883 0.5994 0.6040 0.6098 0.6172 0.6255 0.6372 0.6437 0.6510 0.6909 0.7040 0.7364 0.7972 0.8345 0.8421 0.8607 0.8765 0.8837 0.8924 0.9015 0.9116 0.9155 0.9292 0.9525 0.9794 0.9992 1.0118 1.0232 1.0378 1.0456 1.0526 1.0654 1.0672 1.0744 1.0881 1.1162 1.1594 1.1758 1.1889 1.1963 1.2121 1.2223 1.2267 1.2464 1.2546 1.2617 1.2745 1.3112 1.3185 1.3373 1.3456 1.3653 1.3781 1.4513 1.4677 1.4792 1.4861 1.5033 1.5266 1.5370 1.5475 1.5595 1.5648 1.5768 1.5870 1.5908 1.6463 1.6544 1.6683 1.6720 1.6799 1.7153 1.7353 1.7453 1.7504 1.7581 1.7999 1.8049 1.8133 1.8177 1.8325 1.8547 1.8942 1.9276 1.9312 1.9460 1.9668 1.9708 1.9872 1.9991 2.0059 2.0184 2.0232 2.0393 2.0497 2.0654 2.0863 2.1175 2.1227 2.1415 2.1593 2.1753 2.2042 2.2163 2.2334 2.2394 2.2416 2.2433 2.2570 2.2624 2.2861 2.2888 2.2962 2.3139 2.3379 2.3417 2.3775 2.3946 2.3970 2.4602 2.4651 2.4848 2.5152 2.5404 2.5515 2.5628 2.5811 2.5851 2.5883 2.5983 2.6082 2.6099 2.6128 2.6217 2.6262 2.6503 2.6916 2.7038 2.7160 2.7228 2.7301 2.7367 2.7397 2.7451 2.7522 2.7591 2.7606 2.7738 2.7803 2.7943 2.7978 2.8187 2.8617 2.8720 2.8758 3.0974 3.1187 3.2179 3.2317 3.2569 3.4330 3.7834 3.8319 4.2472 4.2647 4.2863 4.3918 4.4978 4.5274 4.5903 4.6889 4.7254 4.7612 4.7683 4.9027 4.9575 5.0188 5.3528 5.6468 5.7487 5.9397 5.9726 5.9880 6.0392 6.1784 6.2672 6.3840 6.4406 6.4449 6.5738 6.6655 6.8533 6.8853 7.1169 7.2340 the Fermi energy is 2.5445 ev ! total energy = -4875.88247056 Ry Harris-Foulkes estimate = -4875.88247056 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70583.72300913 Ry hartree contribution = 35832.62275712 Ry xc contribution = -2022.01197629 Ry ewald contribution = 31899.53521036 Ry Dispersion Correction = -2.24333770 Ry smearing contrib. (-TS) = -0.06211493 Ry total magnetization = 30.15 Bohr mag/cell absolute magnetization = 34.97 Bohr mag/cell convergence has been achieved in 106 iterations negative rho (up, down): 6.322E-04 4.905E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00009862 0.00026751 0.00774820 atom 2 type 1 force = -0.00013594 -0.00007434 0.00774429 atom 3 type 1 force = -0.00017039 0.00000514 0.00668523 atom 4 type 1 force = 0.00012565 -0.00024269 0.00717049 atom 5 type 1 force = 0.00181890 -0.00120309 -0.00927329 atom 6 type 1 force = 0.00115810 -0.00053563 -0.00900744 atom 7 type 1 force = 0.00213655 0.00076675 -0.00158239 atom 8 type 1 force = 0.00351426 0.00068474 -0.00339374 atom 9 type 1 force = 0.00495079 -0.00014686 -0.00585044 atom 10 type 1 force = -0.00194644 -0.00346193 -0.00620451 atom 11 type 1 force = -0.00184066 0.00649321 0.00167147 atom 12 type 1 force = -0.00405482 0.00617005 0.01622610 atom 13 type 1 force = -0.00001074 -0.00011741 0.00776916 atom 14 type 1 force = 0.00019755 -0.00003999 0.00767593 atom 15 type 1 force = 0.00007175 0.00002475 0.00703326 atom 16 type 1 force = 0.00029422 0.00019324 0.00648194 atom 17 type 1 force = -0.00065895 -0.00015147 -0.00824506 atom 18 type 1 force = 0.00060608 0.00019614 -0.00844813 atom 19 type 1 force = 0.00160251 -0.00083955 -0.00499097 atom 20 type 1 force = 0.00091052 -0.00066376 -0.00392907 atom 21 type 1 force = 0.00283113 0.00470013 0.00103558 atom 22 type 1 force = 0.00365345 -0.00356786 -0.00160381 atom 23 type 1 force = 0.00359253 0.00062407 -0.00575223 atom 24 type 1 force = 0.00397103 -0.00500732 -0.00015108 atom 25 type 1 force = -0.00002405 -0.00006959 0.00780351 atom 26 type 1 force = 0.00030586 -0.00019090 0.00766589 atom 27 type 1 force = 0.00030138 0.00021093 0.00669577 atom 28 type 1 force = -0.00004270 -0.00009277 0.00658425 atom 29 type 1 force = -0.00012516 -0.00054585 -0.00826010 atom 30 type 1 force = 0.00046606 0.00099302 -0.00743572 atom 31 type 1 force = 0.00117926 -0.00065666 -0.00459029 atom 32 type 1 force = 0.00128313 -0.00034893 -0.00492561 atom 33 type 1 force = -0.00236002 -0.00088118 -0.00200077 atom 34 type 1 force = -0.00158919 0.00165900 -0.00060503 atom 35 type 1 force = -0.00182055 0.00306640 0.00144027 atom 36 type 1 force = -0.00536659 -0.00005143 -0.00571305 atom 37 type 1 force = -0.00012124 0.00021394 0.00766263 atom 38 type 1 force = -0.00002693 -0.00001308 0.00771463 atom 39 type 1 force = 0.00007148 -0.00020473 0.00633370 atom 40 type 1 force = -0.00022975 0.00001204 0.00677007 atom 41 type 1 force = 0.00110254 0.00034824 -0.00815763 atom 42 type 1 force = -0.00017931 -0.00198868 -0.00834544 atom 43 type 1 force = 0.00212078 0.00090427 -0.00210054 atom 44 type 1 force = 0.00102189 0.00008490 -0.00257921 atom 45 type 1 force = 0.00314940 -0.00012206 -0.00105561 atom 46 type 1 force = 0.00385984 0.00109585 0.00172018 atom 47 type 1 force = 0.00019476 -0.00014207 -0.00037593 atom 48 type 1 force = 0.00038495 -0.00367931 -0.00402328 atom 49 type 2 force = -0.01565684 -0.00989711 -0.00023267 atom 50 type 2 force = -0.00472169 -0.00104427 0.00611288 atom 51 type 3 force = 0.01424666 0.01007539 -0.01137034 atom 52 type 3 force = -0.01279218 0.00370715 -0.00557003 atom 53 type 3 force = -0.00591510 -0.01481106 -0.00161056 atom 54 type 3 force = -0.00123517 0.00829473 0.00363850 Total force = 0.048047 Total SCF correction = 0.000121 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.322E-04 4.905E-04 total stress (Ry/bohr**3) (kbar) P= -30.24 -0.00025859 -0.00000192 -0.00002995 -38.04 -0.28 -4.41 -0.00000192 -0.00026276 -0.00000030 -0.28 -38.65 -0.04 -0.00002995 -0.00000030 -0.00009536 -4.41 -0.04 -14.03 number of scf cycles = 9 number of bfgs steps = 8 energy old = -4875.8765008221 Ry energy new = -4875.8824705633 Ry CASE: energy _new < energy _old new trust radius = 0.0668765900 bohr new conv_thr = 0.0000000016 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.771598285 3.516640044 5.219024844 Ni 3.521809476 1.761098967 5.230405917 Ni 3.522022489 3.522422973 6.957598860 Ni 1.821866479 1.761320943 6.974557111 Ni 1.802413883 3.492572679 8.663488519 Ni 3.659951701 1.696762399 8.640005049 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764725106 7.040547001 5.228912685 Ni 3.513932749 5.270271798 5.219605044 Ni 3.532809668 7.027266016 6.927174562 Ni 1.768031685 5.285780292 6.949618891 Ni 1.773746705 7.039026301 8.658947972 Ni 3.532446867 5.319176370 8.619092216 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.285978624 3.512406405 5.231311749 Ni 7.060492441 1.760618190 5.225218771 Ni 7.101867572 3.514410570 6.940016693 Ni 5.334295711 1.738001756 6.908647825 Ni 5.363578593 3.532241651 8.541954196 Ni 7.093170981 1.741595999 8.639284597 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.280910413 7.026923054 5.210381729 Ni 7.043398380 5.274137048 5.220210124 Ni 7.061269405 7.030778409 6.931608274 Ni 5.285247830 5.265387228 6.911479568 Ni 5.344516194 6.990298741 8.600395196 Ni 7.071986892 5.282454337 8.640506795 N 4.412311000 2.573917639 10.532006752 N 3.219282863 3.204672499 11.063259338 H 5.118158672 3.339360614 10.565775961 H 4.822689504 1.826213522 11.117605577 H 3.420226298 3.780495646 11.891516373 H 2.536975691 2.460403111 11.242135044 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001103 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001092 negative rho (up, down): 6.406E-04 5.180E-04 total cpu time spent up to now is 7902.1 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.9 negative rho (up, down): 7.140E-04 5.664E-04 total cpu time spent up to now is 7925.3 secs total energy = -4875.86778907 Ry Harris-Foulkes estimate = -4875.88539696 Ry estimated scf accuracy < 0.05118559 Ry total magnetization = 30.12 Bohr mag/cell absolute magnetization = 34.94 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 7.0 negative rho (up, down): 7.255E-04 9.669E-04 total cpu time spent up to now is 7939.9 secs total energy = -4875.67826870 Ry Harris-Foulkes estimate = -4876.13051406 Ry estimated scf accuracy < 39.96697929 Ry total magnetization = 29.57 Bohr mag/cell absolute magnetization = 34.45 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 7.5 negative rho (up, down): 7.511E-04 9.804E-04 total cpu time spent up to now is 7952.8 secs total energy = -4875.83918108 Ry Harris-Foulkes estimate = -4875.93062381 Ry estimated scf accuracy < 5.67524471 Ry total magnetization = 29.69 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 4.7 negative rho (up, down): 7.809E-04 9.138E-04 total cpu time spent up to now is 7964.0 secs total energy = -4875.88233095 Ry Harris-Foulkes estimate = -4875.88692243 Ry estimated scf accuracy < 0.14024384 Ry total magnetization = 30.12 Bohr mag/cell absolute magnetization = 34.94 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 1.0 negative rho (up, down): 7.907E-04 8.611E-04 total cpu time spent up to now is 7971.1 secs total energy = -4875.88453049 Ry Harris-Foulkes estimate = -4875.88478398 Ry estimated scf accuracy < 0.00488414 Ry total magnetization = 30.11 Bohr mag/cell absolute magnetization = 34.93 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.89E-07, avg # of iterations = 6.1 negative rho (up, down): 6.743E-04 6.639E-04 total cpu time spent up to now is 7985.1 secs total energy = -4875.88462709 Ry Harris-Foulkes estimate = -4875.88477763 Ry estimated scf accuracy < 0.00230553 Ry total magnetization = 30.11 Bohr mag/cell absolute magnetization = 34.93 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 4.8 negative rho (up, down): 6.564E-04 6.001E-04 total cpu time spent up to now is 7996.6 secs total energy = -4875.88465223 Ry Harris-Foulkes estimate = -4875.88488217 Ry estimated scf accuracy < 0.00727974 Ry total magnetization = 30.11 Bohr mag/cell absolute magnetization = 34.93 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.0 negative rho (up, down): 6.483E-04 5.602E-04 total cpu time spent up to now is 8003.8 secs total energy = -4875.88473373 Ry Harris-Foulkes estimate = -4875.88482425 Ry estimated scf accuracy < 0.00537333 Ry total magnetization = 30.11 Bohr mag/cell absolute magnetization = 34.93 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 5.266E-04 total cpu time spent up to now is 8010.9 secs total energy = -4875.88472865 Ry Harris-Foulkes estimate = -4875.88480102 Ry estimated scf accuracy < 0.00272565 Ry total magnetization = 30.11 Bohr mag/cell absolute magnetization = 34.93 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.0 negative rho (up, down): 6.333E-04 5.120E-04 total cpu time spent up to now is 8018.0 secs total energy = -4875.88476194 Ry Harris-Foulkes estimate = -4875.88480104 Ry estimated scf accuracy < 0.00080963 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 1.0 negative rho (up, down): 6.316E-04 5.036E-04 total cpu time spent up to now is 8025.1 secs total energy = -4875.88478134 Ry Harris-Foulkes estimate = -4875.88479211 Ry estimated scf accuracy < 0.00038850 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.86E-08, avg # of iterations = 1.0 negative rho (up, down): 6.305E-04 4.980E-04 total cpu time spent up to now is 8032.3 secs total energy = -4875.88477602 Ry Harris-Foulkes estimate = -4875.88480389 Ry estimated scf accuracy < 0.00056435 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.93 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.86E-08, avg # of iterations = 1.0 negative rho (up, down): 6.310E-04 4.952E-04 total cpu time spent up to now is 8039.4 secs total energy = -4875.88476302 Ry Harris-Foulkes estimate = -4875.88482097 Ry estimated scf accuracy < 0.00618749 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.86E-08, avg # of iterations = 1.0 negative rho (up, down): 6.317E-04 4.944E-04 total cpu time spent up to now is 8046.5 secs total energy = -4875.88479023 Ry Harris-Foulkes estimate = -4875.88479365 Ry estimated scf accuracy < 0.00003588 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 1.0 negative rho (up, down): 6.293E-04 4.904E-04 total cpu time spent up to now is 8053.7 secs total energy = -4875.88478691 Ry Harris-Foulkes estimate = -4875.88480009 Ry estimated scf accuracy < 0.00053471 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 1.0 negative rho (up, down): 6.284E-04 4.890E-04 total cpu time spent up to now is 8060.9 secs total energy = -4875.88479390 Ry Harris-Foulkes estimate = -4875.88479696 Ry estimated scf accuracy < 0.00007399 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 1.0 negative rho (up, down): 6.284E-04 4.885E-04 total cpu time spent up to now is 8068.0 secs total energy = -4875.88479544 Ry Harris-Foulkes estimate = -4875.88479654 Ry estimated scf accuracy < 0.00001198 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.883E-04 total cpu time spent up to now is 8075.0 secs total energy = -4875.88479491 Ry Harris-Foulkes estimate = -4875.88479753 Ry estimated scf accuracy < 0.00005543 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.886E-04 total cpu time spent up to now is 8082.2 secs total energy = -4875.88479573 Ry Harris-Foulkes estimate = -4875.88479745 Ry estimated scf accuracy < 0.00003101 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.281E-04 4.883E-04 total cpu time spent up to now is 8089.3 secs total energy = -4875.88479640 Ry Harris-Foulkes estimate = -4875.88479704 Ry estimated scf accuracy < 0.00001370 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.281E-04 4.881E-04 total cpu time spent up to now is 8096.4 secs total energy = -4875.88479647 Ry Harris-Foulkes estimate = -4875.88479701 Ry estimated scf accuracy < 0.00000932 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.281E-04 4.880E-04 total cpu time spent up to now is 8103.7 secs total energy = -4875.88479654 Ry Harris-Foulkes estimate = -4875.88479699 Ry estimated scf accuracy < 0.00001332 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.281E-04 4.881E-04 total cpu time spent up to now is 8110.9 secs total energy = -4875.88479575 Ry Harris-Foulkes estimate = -4875.88479766 Ry estimated scf accuracy < 0.00017993 Ry total magnetization = 30.10 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.882E-04 total cpu time spent up to now is 8118.3 secs total energy = -4875.88479646 Ry Harris-Foulkes estimate = -4875.88479714 Ry estimated scf accuracy < 0.00003027 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.281E-04 4.881E-04 total cpu time spent up to now is 8125.5 secs total energy = -4875.88479678 Ry Harris-Foulkes estimate = -4875.88479684 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.281E-04 4.881E-04 total cpu time spent up to now is 8132.7 secs total energy = -4875.88479677 Ry Harris-Foulkes estimate = -4875.88479685 Ry estimated scf accuracy < 0.00000138 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.4 negative rho (up, down): 6.282E-04 4.881E-04 total cpu time spent up to now is 8140.1 secs total energy = -4875.88479669 Ry Harris-Foulkes estimate = -4875.88479695 Ry estimated scf accuracy < 0.00000702 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.881E-04 total cpu time spent up to now is 8147.3 secs total energy = -4875.88479681 Ry Harris-Foulkes estimate = -4875.88479685 Ry estimated scf accuracy < 0.00000091 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.281E-04 4.880E-04 total cpu time spent up to now is 8154.4 secs total energy = -4875.88479683 Ry Harris-Foulkes estimate = -4875.88479684 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.880E-04 total cpu time spent up to now is 8161.5 secs total energy = -4875.88479682 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.879E-04 total cpu time spent up to now is 8168.7 secs total energy = -4875.88479683 Ry Harris-Foulkes estimate = -4875.88479686 Ry estimated scf accuracy < 0.00000065 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.879E-04 total cpu time spent up to now is 8175.9 secs total energy = -4875.88479684 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000093 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.879E-04 total cpu time spent up to now is 8183.1 secs total energy = -4875.88479685 Ry Harris-Foulkes estimate = -4875.88479686 Ry estimated scf accuracy < 0.00000056 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.879E-04 total cpu time spent up to now is 8190.3 secs total energy = -4875.88479685 Ry Harris-Foulkes estimate = -4875.88479686 Ry estimated scf accuracy < 0.00000181 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.879E-04 total cpu time spent up to now is 8197.6 secs total energy = -4875.88479685 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8204.8 secs total energy = -4875.88479686 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8211.9 secs total energy = -4875.88479686 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8219.1 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.92 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8226.2 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8233.4 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8240.5 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479688 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8247.8 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8255.0 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8262.1 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479688 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8269.2 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8276.3 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 5.7E-09 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-12, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8283.5 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.56E-13, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8290.6 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.56E-13, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 total cpu time spent up to now is 8297.9 secs total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.878E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7164 constr: 0.0000 atom: 2 charge: 7.3480 magn: 0.7208 constr: 0.0000 atom: 3 charge: 7.3372 magn: 0.6533 constr: 0.0000 atom: 4 charge: 7.3372 magn: 0.6555 constr: 0.0000 atom: 5 charge: 7.3415 magn: 0.6106 constr: 0.0000 atom: 6 charge: 7.3413 magn: 0.6209 constr: 0.0000 atom: 7 charge: 7.3360 magn: 0.6180 constr: 0.0000 atom: 8 charge: 7.3374 magn: 0.6194 constr: 0.0000 atom: 9 charge: 7.3035 magn: 0.6519 constr: 0.0000 atom: 10 charge: 7.3080 magn: 0.6472 constr: 0.0000 atom: 11 charge: 7.1087 magn: 0.6815 constr: 0.0000 atom: 12 charge: 7.1135 magn: 0.6344 constr: 0.0000 atom: 13 charge: 7.3480 magn: 0.7204 constr: 0.0000 atom: 14 charge: 7.3483 magn: 0.7169 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6512 constr: 0.0000 atom: 16 charge: 7.3374 magn: 0.6487 constr: 0.0000 atom: 17 charge: 7.3410 magn: 0.6219 constr: 0.0000 atom: 18 charge: 7.3412 magn: 0.6135 constr: 0.0000 atom: 19 charge: 7.3387 magn: 0.6266 constr: 0.0000 atom: 20 charge: 7.3360 magn: 0.6155 constr: 0.0000 atom: 21 charge: 7.2956 magn: 0.6309 constr: 0.0000 atom: 22 charge: 7.3122 magn: 0.6380 constr: 0.0000 atom: 23 charge: 7.3122 magn: 0.7041 constr: 0.0000 atom: 24 charge: 7.2826 magn: 0.6892 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7219 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7191 constr: 0.0000 atom: 27 charge: 7.3372 magn: 0.6554 constr: 0.0000 atom: 28 charge: 7.3374 magn: 0.6481 constr: 0.0000 atom: 29 charge: 7.3411 magn: 0.6189 constr: 0.0000 atom: 30 charge: 7.3407 magn: 0.6180 constr: 0.0000 atom: 31 charge: 7.3377 magn: 0.6117 constr: 0.0000 atom: 32 charge: 7.3369 magn: 0.6247 constr: 0.0000 atom: 33 charge: 7.3137 magn: 0.6487 constr: 0.0000 atom: 34 charge: 7.2784 magn: 0.6407 constr: 0.0000 atom: 35 charge: 7.2474 magn: 0.6207 constr: 0.0000 atom: 36 charge: 7.3021 magn: 0.6921 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7187 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7222 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6511 constr: 0.0000 atom: 40 charge: 7.3374 magn: 0.6489 constr: 0.0000 atom: 41 charge: 7.3409 magn: 0.6222 constr: 0.0000 atom: 42 charge: 7.3411 magn: 0.6162 constr: 0.0000 atom: 43 charge: 7.3339 magn: 0.6158 constr: 0.0000 atom: 44 charge: 7.3371 magn: 0.6271 constr: 0.0000 atom: 45 charge: 7.3242 magn: 0.6382 constr: 0.0000 atom: 46 charge: 7.3106 magn: 0.6362 constr: 0.0000 atom: 47 charge: 7.2670 magn: 0.6959 constr: 0.0000 atom: 48 charge: 7.2965 magn: 0.7065 constr: 0.0000 atom: 49 charge: 1.0888 magn: 0.0058 constr: 0.0000 atom: 50 charge: 1.2113 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.2837 magn: -0.0006 constr: 0.0000 atom: 52 charge: 0.3890 magn: 0.0006 constr: 0.0000 atom: 53 charge: 0.5009 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4638 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 8305.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0177 -13.8362 -8.0326 -7.4230 -6.4483 -5.9333 -5.4672 -4.1986 -3.6514 -3.6024 -3.5937 -3.5884 -3.4271 -2.8625 -2.8564 -2.8500 -2.8281 -2.6577 -2.3466 -2.3437 -2.3351 -2.3324 -2.1491 -2.1364 -2.1262 -2.0819 -2.0788 -2.0689 -2.0356 -2.0345 -1.9589 -1.9464 -1.9358 -1.8863 -1.6994 -1.6871 -1.6662 -1.6362 -1.6331 -1.5274 -1.4602 -1.4097 -1.4095 -1.3488 -1.2952 -1.2865 -1.2815 -1.2773 -1.2726 -1.2708 -1.1729 -1.1572 -1.1476 -1.1449 -1.1191 -1.1162 -0.9497 -0.8741 -0.8567 -0.8511 -0.8483 -0.8443 -0.8438 -0.8376 -0.8332 -0.7991 -0.7063 -0.7005 -0.6987 -0.6974 -0.6955 -0.6943 -0.6853 -0.6846 -0.6798 -0.6403 -0.6255 -0.6162 -0.6086 -0.6043 -0.5965 -0.5910 -0.5830 -0.5798 -0.5020 -0.5009 -0.5005 -0.4989 -0.4284 -0.3316 -0.3245 -0.3184 -0.3140 -0.2701 -0.2625 -0.2526 -0.2454 -0.1474 -0.1409 -0.1399 -0.1331 -0.0921 -0.0829 -0.0763 -0.0699 -0.0430 0.0054 0.0159 0.0211 0.0220 0.0250 0.0297 0.0331 0.0556 0.0988 0.1077 0.1133 0.1263 0.1318 0.1554 0.1568 0.1688 0.1776 0.2504 0.2510 0.2548 0.2611 0.2650 0.2701 0.2763 0.2986 0.4006 0.4077 0.4174 0.4236 0.4446 0.4507 0.5775 0.5978 0.6100 0.6208 0.6492 0.6764 0.7002 0.7059 0.7066 0.7090 0.7093 0.7288 0.7603 0.7702 0.7784 0.8016 0.8070 0.8101 0.8135 0.8290 0.8410 0.8797 0.8917 0.8990 0.9246 0.9271 0.9442 0.9589 0.9770 0.9814 0.9854 0.9962 1.0137 1.0156 1.0188 1.0229 1.0453 1.0561 1.0700 1.0787 1.0888 1.0999 1.1102 1.1167 1.1186 1.1329 1.1559 1.1819 1.1863 1.1918 1.2012 1.2197 1.2239 1.2343 1.2404 1.2582 1.2683 1.2745 1.2767 1.2869 1.3093 1.3810 1.3871 1.3891 1.4274 1.4409 1.4438 1.4499 1.4528 1.4553 1.4601 1.4616 1.4626 1.4688 1.5683 1.6057 1.6140 1.6269 1.6351 1.6426 1.6470 1.6547 1.6862 1.7178 1.7222 1.7646 1.7711 1.7862 1.7946 1.8004 1.8058 1.8114 1.8142 1.8157 1.8543 1.8561 1.8613 1.8816 1.9011 1.9410 1.9440 1.9479 1.9593 1.9676 1.9707 1.9770 1.9813 1.9830 1.9948 2.0022 2.0701 2.0746 2.0796 2.0808 2.0822 2.0940 2.0952 2.0992 2.1265 2.1350 2.1607 2.3555 2.3631 2.6829 2.7006 2.7061 2.7286 2.7631 2.7755 2.7790 2.8810 3.2526 3.3380 3.3526 3.3597 3.4136 3.4853 3.5174 3.5180 3.5436 3.8089 3.8281 3.8667 4.0630 4.3142 4.9882 5.3560 5.3858 5.4061 5.4244 5.4616 5.6881 5.9404 6.4751 6.5623 6.6611 6.8672 6.9346 6.9741 7.0153 7.0727 7.0891 7.1275 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0176 -13.8362 -8.0347 -7.4226 -6.1127 -5.8962 -5.1531 -5.0551 -4.2143 -3.9197 -3.4701 -3.3433 -3.3111 -2.9448 -2.7243 -2.7199 -2.7135 -2.6953 -2.4629 -2.4580 -2.4306 -2.3874 -2.1793 -2.1742 -2.1140 -2.0426 -2.0286 -1.9537 -1.9494 -1.8555 -1.8313 -1.8228 -1.8042 -1.7775 -1.6340 -1.5764 -1.5522 -1.5357 -1.5183 -1.5108 -1.4919 -1.4795 -1.4540 -1.4055 -1.3645 -1.2830 -1.2602 -1.2495 -1.2440 -1.2355 -1.2310 -1.1994 -1.1941 -1.1632 -1.1475 -1.1326 -1.0912 -1.0866 -1.0757 -1.0680 -1.0533 -1.0442 -0.9868 -0.9751 -0.9624 -0.8858 -0.8244 -0.7886 -0.7691 -0.7206 -0.7007 -0.6795 -0.6755 -0.6687 -0.6669 -0.6527 -0.6501 -0.6410 -0.6167 -0.5778 -0.4928 -0.4701 -0.4462 -0.4403 -0.4147 -0.3858 -0.3730 -0.3631 -0.3102 -0.3040 -0.2756 -0.2715 -0.2668 -0.2582 -0.2351 -0.2277 -0.2107 -0.2054 -0.1600 -0.1324 -0.1191 -0.0605 -0.0175 -0.0130 0.0089 0.0133 0.0163 0.0234 0.0304 0.0363 0.0519 0.0608 0.0807 0.1228 0.1384 0.1536 0.1584 0.1733 0.1924 0.1951 0.2201 0.2380 0.2410 0.2436 0.2478 0.2541 0.2882 0.2993 0.3412 0.3600 0.3686 0.3771 0.3864 0.3905 0.3971 0.4031 0.4230 0.4295 0.4551 0.5376 0.5439 0.5611 0.5755 0.5868 0.5937 0.6052 0.6110 0.6162 0.6363 0.6451 0.6526 0.6580 0.6853 0.6963 0.7499 0.8047 0.8192 0.8307 0.8374 0.8525 0.8642 0.8702 0.8732 0.8812 0.8833 0.8885 0.9042 0.9314 0.9883 1.0062 1.0213 1.0237 1.0532 1.0670 1.0770 1.0887 1.1368 1.1417 1.1511 1.1584 1.1709 1.1898 1.2170 1.2342 1.2408 1.2508 1.2727 1.2825 1.3236 1.3377 1.3617 1.3692 1.3734 1.3827 1.3971 1.4044 1.4151 1.4183 1.4313 1.4396 1.4555 1.4676 1.4819 1.4964 1.5014 1.5084 1.5139 1.5292 1.5365 1.5829 1.5958 1.6058 1.6158 1.6224 1.6269 1.6303 1.6396 1.6712 1.6781 1.6913 1.7121 1.7146 1.7181 1.7279 1.7588 1.7826 1.7861 1.7904 1.7918 1.7992 1.8110 1.8168 1.8233 1.8323 1.8392 1.8434 1.8549 1.8701 1.8773 1.8954 1.8989 1.9034 1.9084 1.9120 1.9218 1.9384 1.9487 1.9727 1.9783 1.9834 1.9910 1.9945 2.0222 2.0807 2.0847 2.0938 2.1338 2.1380 2.1961 2.3741 2.3812 2.4238 2.4281 2.5673 2.5745 2.6239 2.6461 2.6830 2.8322 3.0724 3.6029 3.6419 3.8137 3.8296 3.8697 3.9411 4.0893 4.3023 4.8031 4.8823 4.9180 5.1772 5.1918 5.2158 5.2843 5.4210 5.4814 5.6750 5.8725 6.0732 6.2721 6.3116 6.7306 6.7769 6.8460 6.9469 7.0861 7.1699 7.2481 7.3122 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0175 -13.8369 -8.0356 -7.4221 -5.9315 -5.7118 -4.8428 -4.7516 -4.7416 -3.9856 -3.9397 -3.8791 -3.6991 -3.3623 -3.2183 -2.8598 -2.7729 -2.5062 -2.2507 -2.1943 -2.1854 -1.9488 -1.9320 -1.9246 -1.9173 -1.8822 -1.8642 -1.8340 -1.7898 -1.7709 -1.7654 -1.7491 -1.7141 -1.6758 -1.5468 -1.5356 -1.5131 -1.5050 -1.4698 -1.4672 -1.4492 -1.4407 -1.3987 -1.3901 -1.3684 -1.3637 -1.3396 -1.3303 -1.3127 -1.3051 -1.2907 -1.2845 -1.2494 -1.2397 -1.2386 -1.2324 -1.1844 -1.1534 -1.1488 -1.1389 -1.0794 -1.0736 -0.9553 -0.9510 -0.9216 -0.9079 -0.8940 -0.8742 -0.8240 -0.8136 -0.7757 -0.7653 -0.7332 -0.7063 -0.6932 -0.6757 -0.6588 -0.6287 -0.5827 -0.4932 -0.4835 -0.4720 -0.4667 -0.4605 -0.4470 -0.4383 -0.3909 -0.3802 -0.3680 -0.3660 -0.3580 -0.3011 -0.2838 -0.2824 -0.1838 -0.1492 -0.1462 -0.0940 -0.0738 -0.0546 -0.0498 -0.0180 -0.0144 -0.0058 0.0094 0.0168 0.0294 0.0529 0.0585 0.0742 0.0829 0.0888 0.0901 0.0986 0.1709 0.1783 0.1889 0.2026 0.2153 0.2247 0.2441 0.2480 0.2588 0.2658 0.2722 0.2887 0.2968 0.3029 0.3109 0.3295 0.3541 0.3565 0.3614 0.3758 0.3845 0.4110 0.4204 0.4238 0.4361 0.4443 0.5054 0.5301 0.5499 0.5563 0.5633 0.5932 0.5961 0.6163 0.6362 0.6627 0.6653 0.6721 0.6785 0.6816 0.6936 0.6995 0.7243 0.7786 0.8066 0.8152 0.8396 0.8607 0.8720 0.8887 0.8993 0.9039 0.9101 0.9121 0.9150 0.9241 0.9338 0.9722 0.9973 1.0044 1.0290 1.0427 1.0739 1.0850 1.0947 1.0976 1.1074 1.1691 1.1713 1.1871 1.2021 1.2036 1.2260 1.2564 1.2649 1.2687 1.2997 1.3099 1.3123 1.3203 1.3281 1.3363 1.3394 1.3451 1.3738 1.3929 1.4164 1.4278 1.4349 1.4844 1.4902 1.4943 1.5038 1.5080 1.5216 1.5473 1.5607 1.5666 1.5703 1.5738 1.5902 1.5985 1.6081 1.6169 1.6347 1.6638 1.6766 1.7020 1.7220 1.7308 1.7484 1.7671 1.8006 1.8240 1.8253 1.8452 1.8472 1.8593 1.8631 1.8655 1.8754 1.8893 1.8927 1.8969 1.9030 1.9125 1.9371 1.9501 1.9599 1.9622 1.9734 1.9769 1.9804 1.9815 1.9910 1.9947 1.9970 2.0001 2.0042 2.0105 2.0168 2.0439 2.0766 2.0886 2.0945 2.1209 2.5781 2.6206 2.6917 2.7085 2.8121 3.0995 3.3491 3.4016 3.7968 3.8006 3.9951 4.0670 4.1100 4.1365 4.3721 4.4042 4.4600 4.4853 4.5232 4.6627 4.6797 4.7246 5.2272 5.4559 5.5847 5.7120 5.7355 5.7609 5.8066 6.0858 6.1622 6.1748 6.2672 6.3476 6.5513 6.6174 6.6567 6.7780 6.9950 7.0340 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0176 -13.8370 -8.0337 -7.4226 -6.1079 -5.8871 -5.1544 -5.0599 -4.2216 -3.9241 -3.4628 -3.3417 -3.3175 -2.9428 -2.7249 -2.7179 -2.7095 -2.6998 -2.4626 -2.4577 -2.4333 -2.3862 -2.1788 -2.1743 -2.1132 -2.0384 -2.0297 -1.9551 -1.9505 -1.8556 -1.8314 -1.8228 -1.8066 -1.7785 -1.6327 -1.5772 -1.5512 -1.5346 -1.5176 -1.5085 -1.4950 -1.4795 -1.4574 -1.4021 -1.3641 -1.2863 -1.2628 -1.2521 -1.2411 -1.2369 -1.2247 -1.2011 -1.1924 -1.1610 -1.1445 -1.1364 -1.0920 -1.0867 -1.0737 -1.0692 -1.0513 -1.0375 -0.9871 -0.9741 -0.9632 -0.8869 -0.8264 -0.7864 -0.7751 -0.7204 -0.7033 -0.6844 -0.6720 -0.6701 -0.6658 -0.6512 -0.6453 -0.6367 -0.6202 -0.5812 -0.4923 -0.4676 -0.4459 -0.4422 -0.4150 -0.3857 -0.3729 -0.3610 -0.3121 -0.3039 -0.2729 -0.2704 -0.2655 -0.2591 -0.2337 -0.2262 -0.2118 -0.2035 -0.1616 -0.1280 -0.1175 -0.0646 -0.0244 -0.0161 0.0085 0.0129 0.0150 0.0225 0.0351 0.0429 0.0503 0.0580 0.1042 0.1121 0.1217 0.1532 0.1594 0.1739 0.1920 0.2035 0.2107 0.2336 0.2392 0.2417 0.2480 0.2534 0.2905 0.2963 0.3426 0.3525 0.3667 0.3724 0.3879 0.3906 0.3976 0.4019 0.4276 0.4480 0.4562 0.5406 0.5536 0.5656 0.5735 0.5896 0.5960 0.5988 0.6135 0.6169 0.6289 0.6431 0.6510 0.6589 0.6839 0.6901 0.7511 0.8049 0.8194 0.8295 0.8391 0.8448 0.8621 0.8677 0.8736 0.8788 0.8838 0.8885 0.9047 0.9292 0.9881 1.0089 1.0205 1.0244 1.0525 1.0636 1.0754 1.0936 1.1299 1.1385 1.1491 1.1585 1.1603 1.1922 1.2217 1.2299 1.2390 1.2608 1.2734 1.2787 1.3217 1.3370 1.3594 1.3720 1.3765 1.3820 1.3965 1.4051 1.4157 1.4196 1.4322 1.4387 1.4501 1.4669 1.4871 1.4947 1.5012 1.5092 1.5140 1.5266 1.5362 1.5864 1.5953 1.6012 1.6159 1.6214 1.6255 1.6311 1.6431 1.6615 1.6774 1.6932 1.7106 1.7137 1.7184 1.7323 1.7584 1.7834 1.7849 1.7902 1.7940 1.8008 1.8132 1.8161 1.8241 1.8327 1.8385 1.8421 1.8553 1.8707 1.8752 1.8944 1.8980 1.9047 1.9102 1.9126 1.9222 1.9339 1.9487 1.9706 1.9768 1.9819 1.9869 2.0038 2.0222 2.0747 2.0836 2.0965 2.1328 2.1389 2.1983 2.3742 2.3829 2.4241 2.4294 2.5661 2.5797 2.6069 2.6434 2.6806 2.8434 3.0707 3.6071 3.6407 3.7916 3.8379 3.8682 3.9160 4.0963 4.2855 4.8299 4.8767 4.9064 5.1679 5.1876 5.2048 5.2341 5.4464 5.5126 5.7047 5.8746 6.1138 6.2794 6.3172 6.6823 6.8021 6.8667 6.9043 7.1467 7.2170 7.3082 7.3401 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0175 -13.8369 -8.0355 -7.4220 -5.9334 -5.7096 -4.8407 -4.7544 -4.7400 -3.9955 -3.9345 -3.8791 -3.6868 -3.3784 -3.2207 -2.8470 -2.7695 -2.5116 -2.2561 -2.1931 -2.1880 -1.9463 -1.9301 -1.9261 -1.9185 -1.8918 -1.8505 -1.8339 -1.7949 -1.7754 -1.7646 -1.7439 -1.7137 -1.6748 -1.5447 -1.5366 -1.5179 -1.5027 -1.4715 -1.4697 -1.4489 -1.4179 -1.4056 -1.3773 -1.3740 -1.3627 -1.3484 -1.3279 -1.3189 -1.3048 -1.2907 -1.2802 -1.2453 -1.2397 -1.2385 -1.2320 -1.1934 -1.1526 -1.1494 -1.1396 -1.0808 -1.0721 -0.9727 -0.9475 -0.9351 -0.9083 -0.8873 -0.8365 -0.8287 -0.8223 -0.7711 -0.7672 -0.7620 -0.6961 -0.6921 -0.6631 -0.6419 -0.6316 -0.5953 -0.4899 -0.4777 -0.4709 -0.4674 -0.4618 -0.4551 -0.4447 -0.3902 -0.3808 -0.3709 -0.3679 -0.3635 -0.2998 -0.2840 -0.2831 -0.1811 -0.1548 -0.1461 -0.0963 -0.0704 -0.0600 -0.0493 -0.0179 -0.0120 -0.0059 0.0061 0.0168 0.0281 0.0457 0.0670 0.0763 0.0833 0.0879 0.0918 0.0998 0.1752 0.1770 0.1863 0.1906 0.2149 0.2271 0.2345 0.2477 0.2584 0.2663 0.2731 0.2874 0.2966 0.3045 0.3090 0.3383 0.3526 0.3557 0.3690 0.3757 0.4058 0.4172 0.4209 0.4300 0.4360 0.4404 0.5021 0.5354 0.5495 0.5560 0.5618 0.5881 0.5983 0.6091 0.6511 0.6630 0.6644 0.6677 0.6745 0.6810 0.6858 0.6976 0.7288 0.7612 0.8086 0.8284 0.8451 0.8610 0.8662 0.8938 0.8990 0.9049 0.9103 0.9149 0.9264 0.9308 0.9405 0.9781 0.9943 1.0122 1.0250 1.0389 1.0813 1.0868 1.0928 1.0986 1.1114 1.1679 1.1777 1.1863 1.1983 1.2011 1.2221 1.2547 1.2607 1.2768 1.2975 1.3086 1.3101 1.3149 1.3271 1.3329 1.3426 1.3463 1.3717 1.3852 1.4036 1.4246 1.4346 1.4842 1.4933 1.4952 1.5069 1.5167 1.5258 1.5428 1.5617 1.5685 1.5698 1.5821 1.5868 1.5985 1.6115 1.6169 1.6264 1.6377 1.6750 1.7067 1.7314 1.7346 1.7487 1.7775 1.7997 1.8206 1.8237 1.8454 1.8475 1.8602 1.8643 1.8679 1.8835 1.8882 1.8917 1.9002 1.9014 1.9134 1.9207 1.9526 1.9584 1.9631 1.9746 1.9766 1.9804 1.9828 1.9900 1.9940 1.9979 2.0014 2.0078 2.0118 2.0160 2.0433 2.0669 2.0811 2.0952 2.1098 2.5700 2.6380 2.6831 2.6972 2.8244 3.0742 3.3394 3.3893 3.8004 3.8041 3.9873 4.0805 4.1311 4.1606 4.3581 4.3758 4.4053 4.5112 4.5221 4.6567 4.6823 4.7811 5.2611 5.5241 5.6464 5.7091 5.7368 5.7522 5.8256 6.0785 6.1559 6.1697 6.2110 6.3255 6.4765 6.6344 6.6489 6.6924 7.0172 7.0433 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0080 -13.8271 -8.0308 -7.4135 -6.4979 -5.9338 -5.5099 -4.2265 -3.6486 -3.6108 -3.6024 -3.5966 -3.3915 -2.8411 -2.8350 -2.8277 -2.8013 -2.5808 -2.0043 -2.0013 -1.9884 -1.9846 -1.8850 -1.8506 -1.8351 -1.8241 -1.8200 -1.8173 -1.8043 -1.7724 -1.7682 -1.7645 -1.7632 -1.7373 -1.3090 -1.2911 -1.2699 -1.1483 -1.1192 -1.0852 -1.0834 -1.0765 -1.0763 -0.9915 -0.9704 -0.9630 -0.9502 -0.8266 -0.7843 -0.7814 -0.7707 -0.7447 -0.7119 -0.7067 -0.6915 -0.6289 -0.5830 -0.4728 -0.4646 -0.4501 -0.4409 -0.3384 -0.2498 -0.2463 -0.2450 -0.2364 -0.1712 -0.1659 -0.1623 -0.1546 -0.1425 -0.1276 -0.1237 -0.1174 -0.1137 -0.1069 -0.0801 -0.0731 -0.0562 -0.0462 -0.0140 -0.0099 -0.0071 -0.0064 0.0497 0.0501 0.0504 0.0509 0.1769 0.1866 0.1905 0.1950 0.2104 0.2164 0.2238 0.2360 0.2409 0.3807 0.3867 0.4102 0.4148 0.4683 0.4809 0.4839 0.5223 0.5451 0.5517 0.5691 0.5710 0.5874 0.5932 0.6092 0.6143 0.6518 0.7016 0.7151 0.7263 0.7310 0.7337 0.7474 0.7870 0.8231 0.8327 0.8362 0.8446 0.8511 0.8549 0.8802 0.8888 0.8904 0.9004 1.0036 1.0181 1.0353 1.0437 1.0551 1.0567 1.0649 1.0693 1.1599 1.1638 1.2150 1.3108 1.3333 1.3592 1.3818 1.3916 1.3942 1.4237 1.4248 1.4250 1.4253 1.4255 1.4387 1.4697 1.4775 1.4924 1.4955 1.4971 1.5080 1.5103 1.5256 1.5610 1.5764 1.5844 1.5877 1.5991 1.6172 1.6210 1.6404 1.6480 1.6652 1.6781 1.7042 1.7109 1.7261 1.7284 1.7307 1.7359 1.7481 1.7764 1.7801 1.7842 1.7883 1.8275 1.8340 1.8360 1.8467 1.8510 1.8572 1.8697 1.8772 1.8886 1.9030 1.9244 1.9282 1.9319 1.9341 1.9717 1.9929 1.9966 2.0432 2.0496 2.0827 2.0917 2.1665 2.1781 2.1844 2.1883 2.1913 2.1941 2.1974 2.2035 2.2050 2.2137 2.2203 2.2417 2.2723 2.2784 2.2957 2.3485 2.3647 2.3851 2.4817 2.5346 2.5404 2.5555 2.5648 2.5774 2.5878 2.5944 2.5960 2.6004 2.6033 2.6089 2.6126 2.6189 2.6259 2.6324 2.6558 2.6578 2.7058 2.7233 2.7254 2.7361 2.7384 2.7399 2.7510 2.8313 2.8624 2.8659 2.8677 2.8699 2.8721 2.8866 2.8891 2.8895 2.9142 3.0365 3.0562 3.0596 3.1051 3.1832 3.2014 3.2569 3.2677 3.2846 3.3249 3.4814 3.7473 3.7659 3.7700 3.8264 3.9880 3.9915 3.9920 4.0061 4.2454 4.2600 4.2777 4.3138 4.4412 5.0051 5.4234 5.4388 5.6141 5.6357 5.7011 5.8433 5.9980 6.4689 6.6319 6.7514 6.9376 7.0058 7.0291 7.0945 7.1999 7.2406 7.2883 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0080 -13.8271 -8.0330 -7.4131 -6.1559 -5.8983 -5.1977 -5.0991 -4.2460 -3.9371 -3.4406 -3.3356 -3.2939 -2.9286 -2.6545 -2.6419 -2.6321 -2.6168 -2.3528 -2.2510 -2.2418 -2.2336 -1.8610 -1.8542 -1.8339 -1.8132 -1.7913 -1.6993 -1.6138 -1.5909 -1.5827 -1.5737 -1.4404 -1.4210 -1.2684 -1.1775 -1.1372 -1.1302 -1.1225 -1.0960 -1.0402 -1.0051 -0.9872 -0.9738 -0.9710 -0.9513 -0.9358 -0.8178 -0.7806 -0.7302 -0.7072 -0.7054 -0.6960 -0.6882 -0.6804 -0.6699 -0.6614 -0.6478 -0.6173 -0.6088 -0.6004 -0.5747 -0.5178 -0.4886 -0.4075 -0.3830 -0.2826 -0.2597 -0.2567 -0.2448 -0.2389 -0.1862 -0.1828 -0.1699 -0.1520 -0.1373 -0.1322 -0.1293 -0.0883 -0.0239 0.0762 0.0953 0.1030 0.1260 0.1319 0.1370 0.1540 0.1634 0.2147 0.2165 0.2242 0.2472 0.2566 0.2602 0.2676 0.2775 0.3602 0.3678 0.3908 0.4117 0.5138 0.5243 0.5348 0.5456 0.5512 0.5606 0.5811 0.5937 0.6011 0.6043 0.6124 0.6224 0.6442 0.6975 0.7121 0.7268 0.7333 0.7421 0.7695 0.7852 0.8147 0.8190 0.8237 0.8254 0.8496 0.8715 0.8806 0.9003 0.9143 0.9201 0.9947 1.0049 1.0139 1.0318 1.0399 1.0532 1.0704 1.0940 1.1528 1.1623 1.1645 1.1887 1.2060 1.2117 1.2238 1.2363 1.2486 1.2580 1.2688 1.2803 1.2945 1.3041 1.3208 1.3422 1.3535 1.4070 1.4239 1.4291 1.4337 1.4437 1.4715 1.4910 1.4951 1.4973 1.5087 1.5251 1.5736 1.5891 1.6005 1.6215 1.6324 1.6354 1.6562 1.6620 1.6924 1.7033 1.7294 1.7702 1.7764 1.7829 1.7900 1.8099 1.8431 1.8604 1.8823 1.8867 1.9084 1.9194 1.9388 1.9488 1.9627 1.9770 2.0037 2.0267 2.0368 2.0724 2.0746 2.0815 2.0888 2.1132 2.1323 2.1445 2.1505 2.1805 2.1887 2.1983 2.2042 2.2175 2.2455 2.2552 2.2656 2.2694 2.2759 2.2783 2.2885 2.2941 2.3168 2.3366 2.3571 2.3953 2.4154 2.4213 2.4272 2.4336 2.4442 2.4619 2.4681 2.4757 2.4839 2.4897 2.4958 2.5100 2.5143 2.5227 2.5379 2.5534 2.5809 2.5983 2.6151 2.6271 2.6328 2.6412 2.6538 2.6579 2.6616 2.6720 2.6782 2.7078 2.7101 2.7340 2.7393 2.7518 2.7557 2.8041 2.8688 2.8817 2.8852 2.9375 2.9855 2.9937 3.0044 3.0133 3.0222 3.0990 3.1272 3.1356 3.1968 3.2349 3.3250 3.5383 3.8784 3.9271 4.0547 4.1431 4.2043 4.2302 4.3704 4.6710 4.9265 5.0657 5.1235 5.3913 5.4302 5.5198 5.5290 5.6069 5.6596 5.8170 6.0851 6.1657 6.2947 6.4238 6.8192 6.8666 6.9414 7.0160 7.1842 7.2787 7.3055 7.3264 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0079 -13.8279 -8.0339 -7.4126 -5.9320 -5.7529 -4.8832 -4.7902 -4.7794 -3.9966 -3.9573 -3.8900 -3.6978 -3.3299 -3.1606 -2.8096 -2.7111 -2.3195 -2.1313 -2.0223 -2.0118 -1.6581 -1.6110 -1.6003 -1.5935 -1.5918 -1.5449 -1.5265 -1.5208 -1.5094 -1.4998 -1.4226 -1.4107 -1.3800 -1.1480 -1.1219 -1.1191 -1.1119 -1.0990 -1.0843 -1.0782 -1.0062 -0.9807 -0.9286 -0.9212 -0.9196 -0.8940 -0.8901 -0.8675 -0.8649 -0.8606 -0.8421 -0.7580 -0.7572 -0.7278 -0.7059 -0.6959 -0.6806 -0.6570 -0.6141 -0.5909 -0.5464 -0.5360 -0.5338 -0.5074 -0.5025 -0.4614 -0.4176 -0.3629 -0.3581 -0.2382 -0.2244 -0.2094 -0.1930 -0.1847 -0.1621 -0.1437 -0.1336 -0.0853 -0.0719 -0.0367 0.0070 0.0147 0.0248 0.0595 0.0985 0.1531 0.1635 0.2163 0.2232 0.2438 0.2540 0.2977 0.2982 0.3720 0.4117 0.4425 0.4548 0.4588 0.4715 0.4831 0.4904 0.5072 0.5205 0.5331 0.5875 0.5975 0.5985 0.6034 0.6067 0.6243 0.6268 0.6314 0.6445 0.6831 0.6993 0.7341 0.8038 0.8209 0.8362 0.8489 0.8583 0.8785 0.8861 0.9007 0.9032 0.9124 0.9185 0.9373 0.9522 0.9940 1.0009 1.0163 1.0324 1.0391 1.0489 1.0624 1.0649 1.0700 1.0766 1.1135 1.1549 1.1874 1.1957 1.2009 1.2127 1.2230 1.2403 1.2441 1.2451 1.2560 1.2712 1.2966 1.3229 1.3282 1.3356 1.3488 1.3651 1.4482 1.4578 1.4808 1.4847 1.4967 1.5275 1.5317 1.5355 1.5540 1.5596 1.5692 1.5852 1.5856 1.6392 1.6469 1.6612 1.6711 1.6812 1.7058 1.7297 1.7402 1.7449 1.7513 1.7942 1.7972 1.8048 1.8156 1.8383 1.8446 1.8991 1.9247 1.9383 1.9442 1.9572 1.9741 1.9873 1.9964 2.0008 2.0176 2.0239 2.0307 2.0517 2.0719 2.0898 2.1151 2.1257 2.1351 2.1591 2.1709 2.1819 2.2109 2.2278 2.2370 2.2380 2.2422 2.2505 2.2750 2.2810 2.2881 2.2907 2.3123 2.3366 2.3478 2.3747 2.3841 2.4072 2.4512 2.4636 2.4816 2.5005 2.5296 2.5504 2.5570 2.5763 2.5823 2.5852 2.5936 2.6060 2.6068 2.6151 2.6204 2.6257 2.6479 2.6947 2.7044 2.7103 2.7214 2.7292 2.7318 2.7387 2.7429 2.7500 2.7545 2.7608 2.7751 2.7782 2.7956 2.8118 2.8187 2.8605 2.8722 2.8819 3.0879 3.1228 3.2016 3.2316 3.2631 3.4637 3.7938 3.8423 4.2446 4.2604 4.2871 4.3588 4.5007 4.5315 4.6017 4.7242 4.7351 4.7530 4.7717 4.8927 4.9428 4.9758 5.3180 5.5923 5.7072 5.9470 5.9739 6.0038 6.0111 6.2016 6.3134 6.4092 6.4353 6.4655 6.6295 6.6838 6.8617 6.9481 7.1051 7.1801 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0079 -13.8279 -8.0319 -7.4132 -6.1522 -5.8873 -5.1990 -5.1041 -4.2531 -3.9421 -3.4338 -3.3337 -3.3014 -2.9256 -2.6527 -2.6397 -2.6285 -2.6232 -2.3545 -2.2497 -2.2444 -2.2317 -1.8595 -1.8540 -1.8291 -1.8159 -1.7904 -1.7002 -1.6212 -1.5901 -1.5833 -1.5736 -1.4380 -1.4220 -1.2661 -1.1749 -1.1375 -1.1303 -1.1221 -1.0965 -1.0384 -1.0045 -0.9871 -0.9737 -0.9718 -0.9509 -0.9375 -0.8160 -0.7815 -0.7294 -0.7091 -0.7004 -0.6981 -0.6877 -0.6754 -0.6673 -0.6642 -0.6509 -0.6170 -0.6102 -0.5969 -0.5725 -0.5207 -0.4943 -0.4084 -0.3838 -0.2827 -0.2605 -0.2541 -0.2468 -0.2396 -0.1877 -0.1810 -0.1699 -0.1499 -0.1397 -0.1329 -0.1268 -0.0890 -0.0234 0.0778 0.0986 0.1019 0.1239 0.1321 0.1391 0.1526 0.1630 0.2154 0.2184 0.2222 0.2482 0.2569 0.2606 0.2677 0.2792 0.3619 0.3669 0.3870 0.4178 0.5055 0.5281 0.5338 0.5436 0.5567 0.5634 0.5780 0.5857 0.6030 0.6091 0.6115 0.6205 0.6673 0.6849 0.6985 0.7249 0.7302 0.7427 0.7742 0.7795 0.8175 0.8196 0.8211 0.8247 0.8510 0.8697 0.8867 0.8922 0.9137 0.9191 0.9846 1.0048 1.0157 1.0261 1.0368 1.0520 1.0912 1.0998 1.1526 1.1648 1.1737 1.1937 1.2078 1.2177 1.2212 1.2351 1.2437 1.2534 1.2642 1.2727 1.2931 1.2987 1.3195 1.3360 1.3563 1.4098 1.4204 1.4293 1.4325 1.4461 1.4657 1.4873 1.4946 1.4982 1.5087 1.5226 1.5672 1.5875 1.6028 1.6223 1.6364 1.6371 1.6493 1.6675 1.6840 1.7035 1.7290 1.7592 1.7744 1.7877 1.7913 1.8127 1.8349 1.8615 1.8823 1.8892 1.9126 1.9179 1.9367 1.9470 1.9585 1.9793 2.0006 2.0295 2.0427 2.0720 2.0747 2.0797 2.0894 2.1096 2.1373 2.1447 2.1550 2.1781 2.1868 2.1915 2.2022 2.2236 2.2470 2.2567 2.2617 2.2699 2.2764 2.2784 2.2889 2.2948 2.3122 2.3386 2.3550 2.3940 2.4170 2.4219 2.4285 2.4346 2.4454 2.4628 2.4661 2.4753 2.4835 2.4885 2.5010 2.5121 2.5143 2.5215 2.5391 2.5536 2.5841 2.5924 2.6147 2.6301 2.6371 2.6406 2.6514 2.6592 2.6617 2.6691 2.6784 2.7009 2.7096 2.7360 2.7399 2.7524 2.7570 2.7942 2.8708 2.8774 2.8887 2.9380 2.9850 2.9924 3.0068 3.0147 3.0261 3.0904 3.1283 3.1347 3.1824 3.2395 3.3398 3.5355 3.8844 3.9257 4.0565 4.1208 4.1703 4.2411 4.3800 4.6567 4.9471 5.0734 5.1088 5.3436 5.4319 5.5184 5.5316 5.5868 5.7218 5.8712 6.0772 6.2009 6.3041 6.4251 6.7773 6.8464 6.9509 7.0004 7.2252 7.2991 7.3510 7.3944 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0079 -13.8278 -8.0338 -7.4126 -5.9343 -5.7504 -4.8809 -4.7924 -4.7785 -4.0088 -3.9516 -3.8892 -3.6832 -3.3449 -3.1695 -2.7959 -2.6997 -2.3304 -2.1412 -2.0209 -2.0158 -1.6345 -1.6063 -1.6020 -1.5924 -1.5872 -1.5526 -1.5428 -1.5215 -1.5111 -1.5040 -1.4252 -1.4104 -1.3814 -1.1307 -1.1203 -1.1174 -1.1079 -1.0980 -1.0856 -1.0278 -1.0144 -0.9857 -0.9425 -0.9215 -0.9158 -0.9102 -0.8939 -0.8713 -0.8642 -0.8562 -0.8447 -0.7645 -0.7573 -0.7345 -0.7247 -0.6935 -0.6657 -0.6551 -0.6265 -0.5868 -0.5435 -0.5400 -0.5327 -0.5063 -0.5011 -0.4496 -0.4188 -0.3691 -0.3585 -0.2440 -0.2418 -0.2072 -0.1921 -0.1844 -0.1490 -0.1469 -0.1118 -0.0865 -0.0704 -0.0222 0.0065 0.0148 0.0215 0.0497 0.0730 0.1536 0.1586 0.2138 0.2193 0.2442 0.2532 0.2975 0.2983 0.3817 0.4076 0.4448 0.4550 0.4613 0.4682 0.4845 0.4908 0.5127 0.5201 0.5302 0.5802 0.5938 0.5994 0.6076 0.6099 0.6239 0.6315 0.6372 0.6429 0.6820 0.6960 0.7332 0.7938 0.8274 0.8338 0.8472 0.8693 0.8767 0.8811 0.8945 0.9059 0.9116 0.9223 0.9412 0.9697 0.9948 1.0096 1.0220 1.0330 1.0396 1.0501 1.0627 1.0645 1.0719 1.0871 1.1090 1.1585 1.1738 1.1870 1.1918 1.2083 1.2170 1.2215 1.2438 1.2476 1.2566 1.2684 1.3060 1.3153 1.3341 1.3421 1.3601 1.3719 1.4474 1.4637 1.4775 1.4829 1.5017 1.5250 1.5345 1.5445 1.5540 1.5591 1.5722 1.5848 1.5882 1.6427 1.6496 1.6637 1.6676 1.6756 1.7132 1.7302 1.7408 1.7444 1.7516 1.7954 1.8010 1.8099 1.8132 1.8299 1.8430 1.8923 1.9269 1.9327 1.9432 1.9643 1.9666 1.9838 1.9966 2.0025 2.0152 2.0196 2.0354 2.0466 2.0613 2.0842 2.1151 2.1221 2.1397 2.1583 2.1731 2.2015 2.2141 2.2307 2.2365 2.2384 2.2408 2.2548 2.2597 2.2835 2.2872 2.2940 2.3135 2.3331 2.3389 2.3751 2.3916 2.3931 2.4578 2.4628 2.4826 2.5128 2.5382 2.5492 2.5594 2.5787 2.5816 2.5870 2.5940 2.6060 2.6075 2.6104 2.6207 2.6243 2.6483 2.6887 2.6996 2.7122 2.7194 2.7280 2.7348 2.7372 2.7423 2.7503 2.7586 2.7597 2.7732 2.7800 2.7929 2.7965 2.8174 2.8607 2.8712 2.8737 3.0968 3.1184 3.2162 3.2282 3.2545 3.4363 3.7844 3.8314 4.2445 4.2598 4.2898 4.3952 4.4976 4.5266 4.5935 4.6925 4.7268 4.7604 4.7689 4.8996 4.9500 5.0169 5.3519 5.6532 5.7625 5.9423 5.9744 5.9895 6.0448 6.1844 6.2740 6.3905 6.4331 6.4394 6.5699 6.6664 6.8540 6.8861 7.1188 7.2367 the Fermi energy is 2.5425 ev ! total energy = -4875.88479687 Ry Harris-Foulkes estimate = -4875.88479687 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70709.73582709 Ry hartree contribution = 35895.57147955 Ry xc contribution = -2022.05521098 Ry ewald contribution = 31962.64465962 Ry Dispersion Correction = -2.24782981 Ry smearing contrib. (-TS) = -0.06206817 Ry total magnetization = 30.09 Bohr mag/cell absolute magnetization = 34.91 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.282E-04 4.878E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00008531 0.00026987 0.00778503 atom 2 type 1 force = -0.00013405 -0.00007370 0.00778209 atom 3 type 1 force = -0.00013012 -0.00001164 0.00652971 atom 4 type 1 force = 0.00013073 -0.00021901 0.00705702 atom 5 type 1 force = 0.00207276 -0.00135523 -0.01121695 atom 6 type 1 force = 0.00167874 -0.00042684 -0.01100563 atom 7 type 1 force = 0.00203687 0.00055361 -0.00098050 atom 8 type 1 force = 0.00342196 0.00050753 -0.00295358 atom 9 type 1 force = 0.00421834 -0.00102827 -0.00474188 atom 10 type 1 force = -0.00168461 -0.00220088 -0.00459941 atom 11 type 1 force = -0.00304418 0.00725366 0.00246615 atom 12 type 1 force = -0.00508160 0.00553301 0.01743784 atom 13 type 1 force = -0.00000828 -0.00012725 0.00779014 atom 14 type 1 force = 0.00020087 -0.00003579 0.00771514 atom 15 type 1 force = 0.00009694 0.00003478 0.00690646 atom 16 type 1 force = 0.00028918 0.00016979 0.00635512 atom 17 type 1 force = -0.00048836 -0.00010599 -0.01009562 atom 18 type 1 force = 0.00062378 0.00017450 -0.01045091 atom 19 type 1 force = 0.00208912 -0.00130078 -0.00426230 atom 20 type 1 force = 0.00156022 -0.00002966 -0.00278445 atom 21 type 1 force = 0.00288085 0.00522475 0.00272635 atom 22 type 1 force = 0.00428806 -0.00368050 -0.00125501 atom 23 type 1 force = 0.00353734 0.00038049 -0.00543050 atom 24 type 1 force = 0.00419798 -0.00514695 0.00043860 atom 25 type 1 force = -0.00002732 -0.00007960 0.00783281 atom 26 type 1 force = 0.00032698 -0.00019308 0.00768958 atom 27 type 1 force = 0.00030162 0.00019130 0.00654481 atom 28 type 1 force = -0.00002968 -0.00009017 0.00646679 atom 29 type 1 force = 0.00014458 -0.00049976 -0.01014435 atom 30 type 1 force = 0.00077283 0.00092871 -0.00938005 atom 31 type 1 force = 0.00152545 -0.00020728 -0.00399264 atom 32 type 1 force = 0.00086309 -0.00032986 -0.00422506 atom 33 type 1 force = -0.00271898 -0.00107475 -0.00161945 atom 34 type 1 force = -0.00313169 0.00185900 0.00079441 atom 35 type 1 force = -0.00129443 0.00388641 0.00244036 atom 36 type 1 force = -0.00542706 0.00001168 -0.00575285 atom 37 type 1 force = -0.00011567 0.00022373 0.00769302 atom 38 type 1 force = -0.00003440 -0.00001767 0.00773260 atom 39 type 1 force = 0.00006994 -0.00018124 0.00621740 atom 40 type 1 force = -0.00020992 0.00000163 0.00668000 atom 41 type 1 force = 0.00130788 0.00023920 -0.01022751 atom 42 type 1 force = 0.00000639 -0.00216793 -0.01026730 atom 43 type 1 force = 0.00214482 0.00088567 -0.00101242 atom 44 type 1 force = 0.00117766 0.00008348 -0.00181331 atom 45 type 1 force = 0.00297958 -0.00032064 -0.00092146 atom 46 type 1 force = 0.00352204 0.00128372 0.00179998 atom 47 type 1 force = -0.00057142 0.00028620 0.00075193 atom 48 type 1 force = -0.00010306 -0.00327003 -0.00333279 atom 49 type 2 force = -0.00673533 0.00651822 0.00055593 atom 50 type 2 force = -0.01208450 -0.00493793 0.00037448 atom 51 type 3 force = 0.00758428 -0.00298181 -0.01519658 atom 52 type 3 force = -0.00990742 -0.00024429 -0.00204206 atom 53 type 3 force = -0.00310093 -0.01138047 0.00273385 atom 54 type 3 force = 0.00009745 0.00721804 0.00240695 Total force = 0.042350 Total SCF correction = 0.000078 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.282E-04 4.878E-04 total stress (Ry/bohr**3) (kbar) P= -29.28 -0.00025293 -0.00000344 -0.00003085 -37.21 -0.51 -4.54 -0.00000344 -0.00025881 -0.00000135 -0.51 -38.07 -0.20 -0.00003085 -0.00000135 -0.00008540 -4.54 -0.20 -12.56 number of scf cycles = 10 number of bfgs steps = 9 energy old = -4875.8824705633 Ry energy new = -4875.8847968742 Ry CASE: energy _new < energy _old new trust radius = 0.0735642490 bohr new conv_thr = 0.0000000017 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.774888259 3.517628279 5.210682658 Ni 3.527506195 1.761700377 5.220542034 Ni 3.531557368 3.524005388 6.937280647 Ni 1.824610774 1.755567015 6.954512141 Ni 1.811618431 3.490643747 8.642360961 Ni 3.665212155 1.707918595 8.638299209 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.767117527 7.039826399 5.216988252 Ni 3.515486600 5.269333229 5.208202634 Ni 3.539525463 7.030910396 6.914787125 Ni 1.773240711 5.284408483 6.936399788 Ni 1.782713326 7.041975052 8.641385753 Ni 3.537352560 5.315537499 8.604073024 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.289332174 3.511149725 5.220103605 Ni 7.064999942 1.760084905 5.213182817 Ni 7.104326094 3.512825921 6.926619746 Ni 5.341382609 1.737821551 6.895438477 Ni 5.365677130 3.534361715 8.527926209 Ni 7.094617352 1.742594976 8.624398018 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.284773450 7.026881711 5.200737309 Ni 7.045346370 5.274055843 5.211118426 Ni 7.068277379 7.030284514 6.920869398 Ni 5.292286817 5.266535902 6.900957746 Ni 5.350064336 6.988981255 8.584815897 Ni 7.080258713 5.275972944 8.624064042 N 4.379228921 2.575367683 10.519562510 N 3.202542532 3.204146412 11.082326823 H 5.088447876 3.349046872 10.547118288 H 4.798721204 1.825027657 11.097188974 H 3.422552548 3.759530377 11.914080060 H 2.509150490 2.481044145 11.259887122 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001092 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001083 negative rho (up, down): 6.347E-04 5.666E-04 total cpu time spent up to now is 8337.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 1.321E-03 1.194E-03 total cpu time spent up to now is 8360.9 secs total energy = -4875.86830722 Ry Harris-Foulkes estimate = -4875.88858364 Ry estimated scf accuracy < 0.05908911 Ry total magnetization = 30.07 Bohr mag/cell absolute magnetization = 34.88 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 7.2 negative rho (up, down): 1.170E-03 1.393E-03 total cpu time spent up to now is 8375.7 secs total energy = -4875.65912682 Ry Harris-Foulkes estimate = -4876.16515294 Ry estimated scf accuracy < 43.56179465 Ry total magnetization = 29.52 Bohr mag/cell absolute magnetization = 34.39 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 7.6 negative rho (up, down): 1.088E-03 1.317E-03 total cpu time spent up to now is 8389.0 secs total energy = -4875.83542181 Ry Harris-Foulkes estimate = -4875.94077448 Ry estimated scf accuracy < 6.55927334 Ry total magnetization = 29.58 Bohr mag/cell absolute magnetization = 34.52 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 5.1 negative rho (up, down): 1.050E-03 1.193E-03 total cpu time spent up to now is 8400.8 secs total energy = -4875.88510347 Ry Harris-Foulkes estimate = -4875.89018954 Ry estimated scf accuracy < 0.15914288 Ry total magnetization = 30.06 Bohr mag/cell absolute magnetization = 34.88 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.0 negative rho (up, down): 1.007E-03 1.093E-03 total cpu time spent up to now is 8408.0 secs total energy = -4875.88751244 Ry Harris-Foulkes estimate = -4875.88782284 Ry estimated scf accuracy < 0.00594490 Ry total magnetization = 30.05 Bohr mag/cell absolute magnetization = 34.87 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 7.1 negative rho (up, down): 7.947E-04 7.954E-04 total cpu time spent up to now is 8423.5 secs total energy = -4875.88759721 Ry Harris-Foulkes estimate = -4875.88783509 Ry estimated scf accuracy < 0.00338678 Ry total magnetization = 30.06 Bohr mag/cell absolute magnetization = 34.87 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 6.1 negative rho (up, down): 7.403E-04 6.929E-04 total cpu time spent up to now is 8436.4 secs total energy = -4875.88766530 Ry Harris-Foulkes estimate = -4875.88792959 Ry estimated scf accuracy < 0.00971204 Ry total magnetization = 30.05 Bohr mag/cell absolute magnetization = 34.87 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 1.0 negative rho (up, down): 7.092E-04 6.297E-04 total cpu time spent up to now is 8443.8 secs total energy = -4875.88774756 Ry Harris-Foulkes estimate = -4875.88786399 Ry estimated scf accuracy < 0.00776313 Ry total magnetization = 30.06 Bohr mag/cell absolute magnetization = 34.87 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 1.0 negative rho (up, down): 6.794E-04 5.759E-04 total cpu time spent up to now is 8450.9 secs total energy = -4875.88773861 Ry Harris-Foulkes estimate = -4875.88783536 Ry estimated scf accuracy < 0.00362935 Ry total magnetization = 30.05 Bohr mag/cell absolute magnetization = 34.87 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 1.0 negative rho (up, down): 6.621E-04 5.453E-04 total cpu time spent up to now is 8458.0 secs total energy = -4875.88778667 Ry Harris-Foulkes estimate = -4875.88782269 Ry estimated scf accuracy < 0.00067217 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 negative rho (up, down): 6.501E-04 5.258E-04 total cpu time spent up to now is 8465.2 secs total energy = -4875.88780971 Ry Harris-Foulkes estimate = -4875.88781921 Ry estimated scf accuracy < 0.00052136 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 1.0 negative rho (up, down): 6.430E-04 5.137E-04 total cpu time spent up to now is 8472.4 secs total energy = -4875.88781006 Ry Harris-Foulkes estimate = -4875.88782653 Ry estimated scf accuracy < 0.00028750 Ry total magnetization = 30.05 Bohr mag/cell absolute magnetization = 34.87 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.82E-08, avg # of iterations = 1.0 negative rho (up, down): 6.400E-04 5.083E-04 total cpu time spent up to now is 8479.7 secs total energy = -4875.88779361 Ry Harris-Foulkes estimate = -4875.88784647 Ry estimated scf accuracy < 0.00537402 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.82E-08, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 5.047E-04 total cpu time spent up to now is 8486.8 secs total energy = -4875.88781838 Ry Harris-Foulkes estimate = -4875.88782260 Ry estimated scf accuracy < 0.00007502 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 negative rho (up, down): 6.313E-04 4.953E-04 total cpu time spent up to now is 8494.0 secs total energy = -4875.88781479 Ry Harris-Foulkes estimate = -4875.88783049 Ry estimated scf accuracy < 0.00062816 Ry total magnetization = 30.05 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 negative rho (up, down): 6.285E-04 4.912E-04 total cpu time spent up to now is 8501.1 secs total energy = -4875.88782310 Ry Harris-Foulkes estimate = -4875.88782778 Ry estimated scf accuracy < 0.00013142 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 negative rho (up, down): 6.275E-04 4.898E-04 total cpu time spent up to now is 8508.3 secs total energy = -4875.88782527 Ry Harris-Foulkes estimate = -4875.88782705 Ry estimated scf accuracy < 0.00001858 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.265E-04 4.882E-04 total cpu time spent up to now is 8515.6 secs total energy = -4875.88782452 Ry Harris-Foulkes estimate = -4875.88782834 Ry estimated scf accuracy < 0.00008521 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.265E-04 4.880E-04 total cpu time spent up to now is 8522.7 secs total energy = -4875.88782559 Ry Harris-Foulkes estimate = -4875.88782858 Ry estimated scf accuracy < 0.00005964 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.259E-04 4.872E-04 total cpu time spent up to now is 8529.9 secs total energy = -4875.88782690 Ry Harris-Foulkes estimate = -4875.88782778 Ry estimated scf accuracy < 0.00001975 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.865E-04 total cpu time spent up to now is 8537.1 secs total energy = -4875.88782682 Ry Harris-Foulkes estimate = -4875.88782779 Ry estimated scf accuracy < 0.00001563 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.863E-04 total cpu time spent up to now is 8544.4 secs total energy = -4875.88782701 Ry Harris-Foulkes estimate = -4875.88782782 Ry estimated scf accuracy < 0.00002866 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.861E-04 total cpu time spent up to now is 8551.6 secs total energy = -4875.88782601 Ry Harris-Foulkes estimate = -4875.88782861 Ry estimated scf accuracy < 0.00024681 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.863E-04 total cpu time spent up to now is 8558.6 secs total energy = -4875.88782686 Ry Harris-Foulkes estimate = -4875.88782809 Ry estimated scf accuracy < 0.00004829 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.250E-04 4.860E-04 total cpu time spent up to now is 8565.8 secs total energy = -4875.88782738 Ry Harris-Foulkes estimate = -4875.88782759 Ry estimated scf accuracy < 0.00000357 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.24E-10, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.859E-04 total cpu time spent up to now is 8573.0 secs total energy = -4875.88782730 Ry Harris-Foulkes estimate = -4875.88782767 Ry estimated scf accuracy < 0.00000987 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.24E-10, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.859E-04 total cpu time spent up to now is 8580.1 secs total energy = -4875.88782739 Ry Harris-Foulkes estimate = -4875.88782765 Ry estimated scf accuracy < 0.00000485 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.24E-10, avg # of iterations = 1.0 negative rho (up, down): 6.250E-04 4.860E-04 total cpu time spent up to now is 8587.3 secs total energy = -4875.88782747 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000328 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.859E-04 total cpu time spent up to now is 8594.4 secs total energy = -4875.88782749 Ry Harris-Foulkes estimate = -4875.88782759 Ry estimated scf accuracy < 0.00000157 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.859E-04 total cpu time spent up to now is 8601.5 secs total energy = -4875.88782752 Ry Harris-Foulkes estimate = -4875.88782759 Ry estimated scf accuracy < 0.00000169 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.859E-04 total cpu time spent up to now is 8608.6 secs total energy = -4875.88782753 Ry Harris-Foulkes estimate = -4875.88782759 Ry estimated scf accuracy < 0.00000102 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.858E-04 total cpu time spent up to now is 8615.8 secs total energy = -4875.88782748 Ry Harris-Foulkes estimate = -4875.88782765 Ry estimated scf accuracy < 0.00000727 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.858E-04 total cpu time spent up to now is 8622.9 secs total energy = -4875.88782747 Ry Harris-Foulkes estimate = -4875.88782767 Ry estimated scf accuracy < 0.00001789 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.858E-04 total cpu time spent up to now is 8630.2 secs total energy = -4875.88782755 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000253 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.858E-04 total cpu time spent up to now is 8637.4 secs total energy = -4875.88782757 Ry Harris-Foulkes estimate = -4875.88782759 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8644.5 secs total energy = -4875.88782755 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000252 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8651.9 secs total energy = -4875.88782758 Ry Harris-Foulkes estimate = -4875.88782760 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8659.1 secs total energy = -4875.88782759 Ry Harris-Foulkes estimate = -4875.88782760 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8666.3 secs total energy = -4875.88782759 Ry Harris-Foulkes estimate = -4875.88782760 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8673.4 secs total energy = -4875.88782759 Ry Harris-Foulkes estimate = -4875.88782760 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8680.6 secs total energy = -4875.88782760 Ry Harris-Foulkes estimate = -4875.88782760 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8687.7 secs total energy = -4875.88782760 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000042 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8694.8 secs total energy = -4875.88782760 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000088 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8702.0 secs total energy = -4875.88782759 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000061 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8709.2 secs total energy = -4875.88782759 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000061 Ry total magnetization = 30.04 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8716.5 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8723.7 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8730.8 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8738.0 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8745.1 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8752.3 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8759.4 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8766.6 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8773.8 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8780.9 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8788.1 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782761 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8795.2 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8802.4 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8809.5 secs total energy = -4875.88782761 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8816.8 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8824.0 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8831.1 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8838.2 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8845.4 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8852.5 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8859.7 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 5.6E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8866.8 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 9.1E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8873.9 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 7.7E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8881.1 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8888.2 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8895.3 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 9.8E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8902.5 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8909.7 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8916.9 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.86 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8924.0 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 6.2E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8931.4 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8938.6 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 8.3E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8945.7 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 total cpu time spent up to now is 8952.8 secs total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.858E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7164 constr: 0.0000 atom: 2 charge: 7.3480 magn: 0.7203 constr: 0.0000 atom: 3 charge: 7.3373 magn: 0.6525 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6545 constr: 0.0000 atom: 5 charge: 7.3423 magn: 0.6105 constr: 0.0000 atom: 6 charge: 7.3421 magn: 0.6202 constr: 0.0000 atom: 7 charge: 7.3338 magn: 0.6163 constr: 0.0000 atom: 8 charge: 7.3353 magn: 0.6185 constr: 0.0000 atom: 9 charge: 7.2864 magn: 0.6479 constr: 0.0000 atom: 10 charge: 7.2938 magn: 0.6424 constr: 0.0000 atom: 11 charge: 7.0615 magn: 0.6771 constr: 0.0000 atom: 12 charge: 7.1059 magn: 0.6273 constr: 0.0000 atom: 13 charge: 7.3480 magn: 0.7199 constr: 0.0000 atom: 14 charge: 7.3483 magn: 0.7165 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6504 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6477 constr: 0.0000 atom: 17 charge: 7.3418 magn: 0.6208 constr: 0.0000 atom: 18 charge: 7.3421 magn: 0.6116 constr: 0.0000 atom: 19 charge: 7.3362 magn: 0.6241 constr: 0.0000 atom: 20 charge: 7.3326 magn: 0.6145 constr: 0.0000 atom: 21 charge: 7.2850 magn: 0.6270 constr: 0.0000 atom: 22 charge: 7.3044 magn: 0.6362 constr: 0.0000 atom: 23 charge: 7.2962 magn: 0.7026 constr: 0.0000 atom: 24 charge: 7.2676 magn: 0.6879 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7216 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7190 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6547 constr: 0.0000 atom: 28 charge: 7.3375 magn: 0.6470 constr: 0.0000 atom: 29 charge: 7.3419 magn: 0.6172 constr: 0.0000 atom: 30 charge: 7.3415 magn: 0.6178 constr: 0.0000 atom: 31 charge: 7.3354 magn: 0.6099 constr: 0.0000 atom: 32 charge: 7.3334 magn: 0.6234 constr: 0.0000 atom: 33 charge: 7.3059 magn: 0.6465 constr: 0.0000 atom: 34 charge: 7.2633 magn: 0.6383 constr: 0.0000 atom: 35 charge: 7.2283 magn: 0.6188 constr: 0.0000 atom: 36 charge: 7.2919 magn: 0.6901 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7181 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7217 constr: 0.0000 atom: 39 charge: 7.3375 magn: 0.6505 constr: 0.0000 atom: 40 charge: 7.3375 magn: 0.6477 constr: 0.0000 atom: 41 charge: 7.3418 magn: 0.6199 constr: 0.0000 atom: 42 charge: 7.3419 magn: 0.6148 constr: 0.0000 atom: 43 charge: 7.3307 magn: 0.6139 constr: 0.0000 atom: 44 charge: 7.3350 magn: 0.6255 constr: 0.0000 atom: 45 charge: 7.3178 magn: 0.6367 constr: 0.0000 atom: 46 charge: 7.3034 magn: 0.6343 constr: 0.0000 atom: 47 charge: 7.2467 magn: 0.6936 constr: 0.0000 atom: 48 charge: 7.2783 magn: 0.7038 constr: 0.0000 atom: 49 charge: 1.0425 magn: 0.0049 constr: 0.0000 atom: 50 charge: 1.1872 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.2617 magn: -0.0006 constr: 0.0000 atom: 52 charge: 0.3712 magn: 0.0006 constr: 0.0000 atom: 53 charge: 0.5056 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4609 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 8959.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0192 -13.8267 -8.0083 -7.4227 -6.4670 -5.9619 -5.4716 -4.2009 -3.6658 -3.6194 -3.6127 -3.6078 -3.4318 -2.8656 -2.8599 -2.8556 -2.8309 -2.6664 -2.3649 -2.3624 -2.3492 -2.3471 -2.1598 -2.1507 -2.1442 -2.0918 -2.0904 -2.0741 -2.0410 -2.0401 -1.9639 -1.9541 -1.9440 -1.8948 -1.7063 -1.6906 -1.6830 -1.6496 -1.6472 -1.5233 -1.4636 -1.4143 -1.4140 -1.3515 -1.3049 -1.2990 -1.2931 -1.2909 -1.2805 -1.2776 -1.1749 -1.1607 -1.1524 -1.1508 -1.1237 -1.1208 -0.9562 -0.8700 -0.8631 -0.8612 -0.8594 -0.8545 -0.8501 -0.8494 -0.8425 -0.7980 -0.7178 -0.7128 -0.7097 -0.7073 -0.7048 -0.7002 -0.6938 -0.6905 -0.6884 -0.6465 -0.6320 -0.6260 -0.6185 -0.6150 -0.6044 -0.6013 -0.5902 -0.5839 -0.5049 -0.5039 -0.5036 -0.5018 -0.4273 -0.3385 -0.3304 -0.3274 -0.3218 -0.2804 -0.2729 -0.2616 -0.2545 -0.1474 -0.1412 -0.1406 -0.1333 -0.0960 -0.0888 -0.0835 -0.0727 -0.0518 -0.0003 0.0110 0.0168 0.0191 0.0209 0.0287 0.0318 0.0503 0.0842 0.0936 0.1067 0.1143 0.1190 0.1429 0.1512 0.1635 0.1726 0.2438 0.2470 0.2504 0.2594 0.2616 0.2634 0.2749 0.2935 0.3977 0.4054 0.4146 0.4233 0.4424 0.4482 0.5741 0.5944 0.6085 0.6189 0.6505 0.6735 0.6979 0.7043 0.7050 0.7072 0.7075 0.7314 0.7565 0.7666 0.7746 0.7935 0.7993 0.8026 0.8066 0.8227 0.8366 0.8745 0.8852 0.8967 0.9226 0.9245 0.9400 0.9567 0.9777 0.9802 0.9856 0.9939 1.0149 1.0160 1.0178 1.0218 1.0421 1.0524 1.0689 1.0749 1.0877 1.0965 1.1074 1.1141 1.1154 1.1282 1.1549 1.1791 1.1848 1.1887 1.2003 1.2184 1.2238 1.2287 1.2344 1.2577 1.2702 1.2748 1.2770 1.2861 1.3113 1.3784 1.3860 1.3876 1.4256 1.4387 1.4440 1.4487 1.4518 1.4545 1.4589 1.4600 1.4618 1.4692 1.5612 1.6015 1.6102 1.6226 1.6334 1.6426 1.6474 1.6542 1.6854 1.7166 1.7210 1.7635 1.7694 1.7856 1.7948 1.7988 1.8039 1.8105 1.8118 1.8142 1.8528 1.8545 1.8660 1.8832 1.9035 1.9415 1.9431 1.9477 1.9583 1.9685 1.9716 1.9770 1.9836 1.9848 1.9930 2.0010 2.0714 2.0770 2.0793 2.0822 2.0840 2.0853 2.0960 2.1000 2.1258 2.1276 2.1636 2.3539 2.3614 2.6841 2.7022 2.7079 2.7273 2.7570 2.7736 2.7797 2.8821 3.2553 3.3342 3.3489 3.3568 3.4118 3.4815 3.5149 3.5157 3.5438 3.8155 3.8340 3.8698 4.0688 4.3303 4.9936 5.3577 5.3876 5.4017 5.4165 5.4710 5.6907 5.9395 6.4836 6.5902 6.6692 6.8747 6.9373 6.9819 7.0177 7.0652 7.0881 7.1325 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0191 -13.8267 -8.0104 -7.4223 -6.1331 -5.9244 -5.1563 -5.0733 -4.2170 -3.9214 -3.4772 -3.3620 -3.3252 -2.9523 -2.7391 -2.7369 -2.7233 -2.7027 -2.4726 -2.4682 -2.4402 -2.4045 -2.1876 -2.1827 -2.1308 -2.0503 -2.0365 -1.9696 -1.9578 -1.8583 -1.8392 -1.8309 -1.8080 -1.7873 -1.6390 -1.5865 -1.5682 -1.5478 -1.5341 -1.5180 -1.5002 -1.4872 -1.4618 -1.4057 -1.3682 -1.2862 -1.2649 -1.2574 -1.2525 -1.2434 -1.2415 -1.2124 -1.2002 -1.1682 -1.1530 -1.1404 -1.1067 -1.1011 -1.0774 -1.0695 -1.0571 -1.0490 -0.9904 -0.9794 -0.9661 -0.8919 -0.8228 -0.8002 -0.7741 -0.7295 -0.7080 -0.6851 -0.6813 -0.6751 -0.6729 -0.6644 -0.6604 -0.6491 -0.6242 -0.5860 -0.4998 -0.4780 -0.4503 -0.4436 -0.4161 -0.3942 -0.3771 -0.3670 -0.3139 -0.3064 -0.2805 -0.2770 -0.2722 -0.2641 -0.2441 -0.2349 -0.2191 -0.2128 -0.1652 -0.1380 -0.1270 -0.0675 -0.0272 -0.0235 0.0014 0.0079 0.0106 0.0140 0.0235 0.0286 0.0466 0.0552 0.0749 0.1166 0.1309 0.1471 0.1521 0.1674 0.1817 0.1902 0.2188 0.2333 0.2376 0.2395 0.2424 0.2492 0.2820 0.2947 0.3353 0.3543 0.3642 0.3733 0.3840 0.3892 0.3970 0.4036 0.4223 0.4268 0.4535 0.5363 0.5429 0.5603 0.5756 0.5855 0.5932 0.6030 0.6091 0.6140 0.6330 0.6425 0.6514 0.6561 0.6850 0.6960 0.7509 0.8012 0.8158 0.8285 0.8345 0.8480 0.8581 0.8638 0.8664 0.8736 0.8761 0.8809 0.8978 0.9277 0.9849 1.0041 1.0160 1.0193 1.0521 1.0643 1.0732 1.0852 1.1328 1.1393 1.1477 1.1568 1.1698 1.1870 1.2154 1.2316 1.2379 1.2494 1.2702 1.2805 1.3254 1.3362 1.3595 1.3686 1.3710 1.3815 1.3955 1.4025 1.4129 1.4172 1.4299 1.4376 1.4548 1.4663 1.4808 1.4953 1.4997 1.5074 1.5112 1.5285 1.5331 1.5824 1.5939 1.6045 1.6148 1.6204 1.6243 1.6291 1.6382 1.6679 1.6786 1.6903 1.7106 1.7131 1.7172 1.7265 1.7591 1.7817 1.7859 1.7893 1.7910 1.7982 1.8108 1.8163 1.8226 1.8305 1.8386 1.8421 1.8539 1.8691 1.8763 1.8936 1.8970 1.9029 1.9072 1.9112 1.9167 1.9375 1.9439 1.9725 1.9787 1.9839 1.9902 1.9933 2.0213 2.0820 2.0871 2.0956 2.1346 2.1363 2.1963 2.3730 2.3799 2.4218 2.4262 2.5675 2.5747 2.6259 2.6488 2.6827 2.8357 3.0752 3.6036 3.6454 3.8157 3.8345 3.8658 3.9478 4.0922 4.3041 4.8037 4.8858 4.9229 5.1739 5.1874 5.2175 5.2960 5.4267 5.4933 5.6826 5.8760 6.0804 6.2694 6.3042 6.7349 6.7872 6.8491 6.9556 7.0956 7.1762 7.2560 7.3190 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0190 -13.8274 -8.0113 -7.4219 -5.9621 -5.7309 -4.8456 -4.7692 -4.7602 -3.9874 -3.9438 -3.8971 -3.7004 -3.3682 -3.2240 -2.8661 -2.7796 -2.5144 -2.2601 -2.2119 -2.2032 -1.9673 -1.9471 -1.9421 -1.9322 -1.8912 -1.8706 -1.8424 -1.8027 -1.7790 -1.7741 -1.7590 -1.7207 -1.6795 -1.5567 -1.5456 -1.5250 -1.5191 -1.4812 -1.4792 -1.4638 -1.4405 -1.4041 -1.3950 -1.3772 -1.3715 -1.3472 -1.3400 -1.3194 -1.3096 -1.2941 -1.2898 -1.2574 -1.2444 -1.2435 -1.2359 -1.1922 -1.1680 -1.1636 -1.1430 -1.0900 -1.0845 -0.9584 -0.9544 -0.9234 -0.9201 -0.8965 -0.8688 -0.8266 -0.8154 -0.7835 -0.7692 -0.7332 -0.7135 -0.6992 -0.6819 -0.6646 -0.6338 -0.5822 -0.5008 -0.4862 -0.4791 -0.4760 -0.4699 -0.4562 -0.4446 -0.3966 -0.3867 -0.3762 -0.3729 -0.3645 -0.3090 -0.2874 -0.2859 -0.1952 -0.1572 -0.1542 -0.1020 -0.0837 -0.0642 -0.0563 -0.0275 -0.0199 -0.0150 0.0039 0.0112 0.0246 0.0473 0.0511 0.0726 0.0809 0.0832 0.0877 0.0927 0.1669 0.1734 0.1848 0.1968 0.2086 0.2196 0.2334 0.2383 0.2485 0.2591 0.2660 0.2857 0.2935 0.2984 0.3081 0.3216 0.3510 0.3579 0.3591 0.3702 0.3784 0.4064 0.4187 0.4227 0.4346 0.4416 0.5035 0.5315 0.5506 0.5585 0.5638 0.5904 0.5929 0.6167 0.6346 0.6602 0.6636 0.6656 0.6714 0.6752 0.6872 0.6966 0.7217 0.7769 0.8053 0.8121 0.8430 0.8596 0.8702 0.8853 0.8953 0.9011 0.9068 0.9091 0.9141 0.9218 0.9306 0.9648 0.9950 1.0041 1.0265 1.0380 1.0724 1.0816 1.0900 1.0917 1.1007 1.1668 1.1685 1.1833 1.1902 1.2017 1.2242 1.2542 1.2633 1.2666 1.2991 1.3118 1.3131 1.3190 1.3268 1.3346 1.3372 1.3429 1.3723 1.3885 1.4135 1.4267 1.4339 1.4846 1.4904 1.4927 1.5030 1.5074 1.5212 1.5463 1.5596 1.5651 1.5692 1.5720 1.5892 1.5977 1.6078 1.6166 1.6326 1.6614 1.6755 1.7016 1.7219 1.7308 1.7474 1.7646 1.7990 1.8234 1.8239 1.8436 1.8464 1.8566 1.8602 1.8630 1.8749 1.8880 1.8912 1.8966 1.9019 1.9127 1.9362 1.9488 1.9578 1.9605 1.9724 1.9749 1.9790 1.9804 1.9898 1.9946 1.9975 2.0005 2.0043 2.0120 2.0177 2.0435 2.0776 2.0884 2.0939 2.1247 2.5796 2.6216 2.6876 2.7054 2.8150 3.1063 3.3510 3.4029 3.7915 3.7957 4.0048 4.0735 4.1099 4.1368 4.3746 4.4069 4.4632 4.4859 4.5227 4.6595 4.6714 4.7242 5.2342 5.4707 5.5928 5.7165 5.7388 5.7619 5.8160 6.0897 6.1556 6.1717 6.2730 6.3494 6.5535 6.6199 6.6591 6.7779 6.9962 7.0362 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0191 -13.8274 -8.0094 -7.4224 -6.1283 -5.9163 -5.1574 -5.0778 -4.2239 -3.9257 -3.4684 -3.3608 -3.3324 -2.9495 -2.7407 -2.7355 -2.7202 -2.7055 -2.4724 -2.4677 -2.4426 -2.4031 -2.1873 -2.1828 -2.1299 -2.0461 -2.0380 -1.9712 -1.9590 -1.8585 -1.8393 -1.8305 -1.8123 -1.7861 -1.6379 -1.5872 -1.5673 -1.5474 -1.5340 -1.5149 -1.5033 -1.4873 -1.4648 -1.4026 -1.3672 -1.2896 -1.2707 -1.2582 -1.2518 -1.2429 -1.2334 -1.2147 -1.1982 -1.1658 -1.1497 -1.1436 -1.1069 -1.1016 -1.0763 -1.0714 -1.0550 -1.0422 -0.9905 -0.9786 -0.9672 -0.8926 -0.8226 -0.7976 -0.7811 -0.7291 -0.7112 -0.6912 -0.6801 -0.6767 -0.6715 -0.6618 -0.6571 -0.6447 -0.6269 -0.5879 -0.4988 -0.4751 -0.4505 -0.4449 -0.4167 -0.3939 -0.3776 -0.3646 -0.3159 -0.3065 -0.2788 -0.2760 -0.2707 -0.2644 -0.2428 -0.2343 -0.2197 -0.2101 -0.1665 -0.1352 -0.1245 -0.0723 -0.0353 -0.0259 0.0013 0.0039 0.0074 0.0186 0.0290 0.0362 0.0431 0.0515 0.0957 0.1063 0.1162 0.1458 0.1508 0.1699 0.1808 0.1983 0.2089 0.2296 0.2354 0.2380 0.2434 0.2495 0.2854 0.2911 0.3375 0.3513 0.3629 0.3680 0.3831 0.3888 0.3973 0.4010 0.4258 0.4446 0.4550 0.5386 0.5512 0.5653 0.5731 0.5891 0.5944 0.5981 0.6125 0.6167 0.6246 0.6407 0.6491 0.6568 0.6834 0.6910 0.7526 0.8017 0.8173 0.8251 0.8362 0.8419 0.8557 0.8609 0.8676 0.8723 0.8765 0.8806 0.8990 0.9252 0.9852 1.0062 1.0152 1.0192 1.0514 1.0600 1.0729 1.0903 1.1266 1.1361 1.1446 1.1569 1.1592 1.1894 1.2209 1.2285 1.2361 1.2591 1.2721 1.2756 1.3229 1.3346 1.3577 1.3711 1.3748 1.3803 1.3946 1.4039 1.4140 1.4187 1.4304 1.4372 1.4485 1.4660 1.4858 1.4934 1.4992 1.5079 1.5115 1.5252 1.5330 1.5857 1.5936 1.5997 1.6148 1.6193 1.6230 1.6303 1.6411 1.6592 1.6780 1.6924 1.7091 1.7125 1.7174 1.7307 1.7586 1.7822 1.7847 1.7893 1.7933 1.8006 1.8125 1.8153 1.8237 1.8308 1.8381 1.8405 1.8552 1.8703 1.8741 1.8928 1.8962 1.9041 1.9086 1.9117 1.9169 1.9328 1.9439 1.9696 1.9778 1.9826 1.9878 2.0016 2.0210 2.0761 2.0854 2.0978 2.1340 2.1369 2.1984 2.3725 2.3819 2.4223 2.4276 2.5659 2.5800 2.6090 2.6472 2.6808 2.8477 3.0730 3.6086 3.6440 3.7987 3.8416 3.8647 3.9176 4.1023 4.2886 4.8319 4.8791 4.9117 5.1709 5.1830 5.2064 5.2388 5.4562 5.5216 5.7072 5.8777 6.1169 6.2734 6.3109 6.6887 6.8157 6.8717 6.9122 7.1428 7.2237 7.3148 7.3426 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0190 -13.8273 -8.0111 -7.4219 -5.9639 -5.7289 -4.8435 -4.7713 -4.7593 -3.9969 -3.9387 -3.8972 -3.6889 -3.3831 -3.2259 -2.8543 -2.7776 -2.5188 -2.2644 -2.2093 -2.2069 -1.9649 -1.9454 -1.9432 -1.9339 -1.8995 -1.8590 -1.8423 -1.8073 -1.7837 -1.7728 -1.7539 -1.7203 -1.6783 -1.5546 -1.5466 -1.5286 -1.5174 -1.4831 -1.4815 -1.4640 -1.4216 -1.4096 -1.3831 -1.3810 -1.3700 -1.3574 -1.3373 -1.3258 -1.3094 -1.2942 -1.2857 -1.2529 -1.2442 -1.2435 -1.2358 -1.1996 -1.1673 -1.1633 -1.1453 -1.0901 -1.0843 -0.9713 -0.9519 -0.9374 -0.9228 -0.8923 -0.8324 -0.8266 -0.8254 -0.7750 -0.7714 -0.7654 -0.7029 -0.6987 -0.6699 -0.6459 -0.6362 -0.5955 -0.4969 -0.4823 -0.4777 -0.4752 -0.4707 -0.4637 -0.4537 -0.3953 -0.3885 -0.3803 -0.3752 -0.3677 -0.3076 -0.2877 -0.2865 -0.1919 -0.1611 -0.1549 -0.1033 -0.0802 -0.0708 -0.0564 -0.0265 -0.0192 -0.0143 0.0012 0.0101 0.0236 0.0387 0.0598 0.0754 0.0800 0.0857 0.0870 0.0945 0.1692 0.1731 0.1829 0.1859 0.2059 0.2215 0.2282 0.2386 0.2461 0.2578 0.2659 0.2878 0.2923 0.2974 0.3057 0.3307 0.3506 0.3571 0.3650 0.3702 0.4044 0.4105 0.4206 0.4287 0.4345 0.4387 0.5003 0.5362 0.5492 0.5562 0.5646 0.5855 0.5964 0.6103 0.6461 0.6594 0.6625 0.6634 0.6686 0.6743 0.6809 0.6941 0.7254 0.7583 0.8051 0.8264 0.8459 0.8592 0.8653 0.8900 0.8954 0.9015 0.9094 0.9129 0.9242 0.9270 0.9397 0.9710 0.9916 1.0105 1.0225 1.0343 1.0783 1.0841 1.0887 1.0919 1.1058 1.1661 1.1743 1.1823 1.1884 1.1969 1.2205 1.2538 1.2577 1.2751 1.2960 1.3094 1.3111 1.3156 1.3261 1.3313 1.3405 1.3435 1.3697 1.3824 1.4013 1.4246 1.4337 1.4844 1.4924 1.4953 1.5065 1.5151 1.5244 1.5422 1.5613 1.5667 1.5676 1.5807 1.5858 1.5976 1.6107 1.6176 1.6247 1.6358 1.6734 1.7048 1.7311 1.7337 1.7480 1.7746 1.7983 1.8193 1.8232 1.8434 1.8466 1.8566 1.8620 1.8667 1.8817 1.8870 1.8907 1.8990 1.9015 1.9129 1.9212 1.9514 1.9559 1.9624 1.9734 1.9752 1.9785 1.9811 1.9890 1.9934 1.9983 2.0013 2.0094 2.0114 2.0169 2.0428 2.0697 2.0827 2.0948 2.1113 2.5720 2.6400 2.6795 2.6926 2.8253 3.0820 3.3420 3.3903 3.7953 3.7991 3.9949 4.0839 4.1318 4.1643 4.3622 4.3783 4.4083 4.5121 4.5243 4.6498 4.6736 4.7831 5.2649 5.5343 5.6570 5.7133 5.7396 5.7544 5.8333 6.0862 6.1495 6.1620 6.2186 6.3362 6.4758 6.6367 6.6501 6.6917 7.0176 7.0435 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0096 -13.8178 -8.0065 -7.4135 -6.5164 -5.9618 -5.5148 -4.2290 -3.6637 -3.6277 -3.6213 -3.6159 -3.3937 -2.8443 -2.8384 -2.8332 -2.8034 -2.5884 -2.0248 -2.0229 -2.0020 -1.9994 -1.8917 -1.8550 -1.8435 -1.8369 -1.8352 -1.8274 -1.8117 -1.7885 -1.7879 -1.7707 -1.7697 -1.7473 -1.3155 -1.2931 -1.2610 -1.1527 -1.1359 -1.1005 -1.0990 -1.0796 -1.0794 -0.9985 -0.9819 -0.9750 -0.9632 -0.8288 -0.7900 -0.7876 -0.7803 -0.7527 -0.7169 -0.7117 -0.6933 -0.6333 -0.5786 -0.4762 -0.4688 -0.4524 -0.4484 -0.3477 -0.2668 -0.2639 -0.2613 -0.2555 -0.1781 -0.1741 -0.1698 -0.1647 -0.1525 -0.1468 -0.1397 -0.1362 -0.1323 -0.1242 -0.0844 -0.0784 -0.0621 -0.0489 -0.0220 -0.0197 -0.0172 -0.0137 0.0472 0.0475 0.0478 0.0483 0.1689 0.1788 0.1811 0.1854 0.2026 0.2099 0.2127 0.2251 0.2306 0.3783 0.3838 0.4097 0.4145 0.4630 0.4723 0.4768 0.5123 0.5412 0.5492 0.5673 0.5692 0.5818 0.5902 0.6048 0.6101 0.6455 0.6870 0.6984 0.7117 0.7177 0.7211 0.7397 0.7819 0.8114 0.8242 0.8281 0.8362 0.8410 0.8462 0.8763 0.8854 0.8877 0.8992 0.9999 1.0142 1.0336 1.0405 1.0506 1.0547 1.0610 1.0677 1.1563 1.1598 1.2120 1.3062 1.3300 1.3601 1.3802 1.3848 1.3964 1.4167 1.4217 1.4229 1.4230 1.4234 1.4306 1.4615 1.4719 1.4876 1.4882 1.4902 1.5051 1.5079 1.5211 1.5575 1.5772 1.5831 1.5880 1.5970 1.6088 1.6125 1.6373 1.6482 1.6635 1.6744 1.6977 1.7058 1.7261 1.7267 1.7292 1.7338 1.7467 1.7724 1.7778 1.7805 1.7860 1.8227 1.8300 1.8330 1.8420 1.8455 1.8536 1.8653 1.8753 1.8867 1.9024 1.9228 1.9268 1.9303 1.9337 1.9730 1.9911 1.9938 2.0364 2.0453 2.0778 2.0857 2.1616 2.1745 2.1831 2.1854 2.1899 2.1930 2.1962 2.2022 2.2043 2.2125 2.2198 2.2353 2.2715 2.2770 2.2931 2.3456 2.3629 2.3852 2.4785 2.5310 2.5379 2.5530 2.5651 2.5766 2.5858 2.5914 2.5926 2.5983 2.6023 2.6067 2.6111 2.6167 2.6271 2.6310 2.6531 2.6553 2.7031 2.7231 2.7248 2.7362 2.7369 2.7402 2.7515 2.8276 2.8566 2.8632 2.8675 2.8695 2.8733 2.8861 2.8885 2.8886 2.9051 3.0314 3.0538 3.0583 3.1043 3.1821 3.1993 3.2590 3.2678 3.2853 3.3239 3.4837 3.7433 3.7614 3.7677 3.8258 3.9832 3.9872 3.9880 4.0027 4.2512 4.2643 4.2869 4.3234 4.4482 5.0061 5.4110 5.4263 5.6220 5.6456 5.7092 5.8477 5.9956 6.4714 6.6594 6.7619 6.9462 7.0086 7.0324 7.1022 7.1872 7.2441 7.2862 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0096 -13.8178 -8.0087 -7.4131 -6.1755 -5.9270 -5.2009 -5.1170 -4.2486 -3.9390 -3.4477 -3.3542 -3.3062 -2.9356 -2.6605 -2.6536 -2.6499 -2.6285 -2.3604 -2.2610 -2.2528 -2.2476 -1.8699 -1.8640 -1.8416 -1.8211 -1.8093 -1.7041 -1.6214 -1.6006 -1.5978 -1.5797 -1.4493 -1.4319 -1.2734 -1.1763 -1.1480 -1.1439 -1.1323 -1.1059 -1.0397 -1.0227 -0.9917 -0.9886 -0.9851 -0.9592 -0.9403 -0.8209 -0.7896 -0.7409 -0.7233 -0.7174 -0.7028 -0.6944 -0.6863 -0.6818 -0.6746 -0.6556 -0.6223 -0.6131 -0.6043 -0.5807 -0.5198 -0.4935 -0.4123 -0.3889 -0.2926 -0.2688 -0.2629 -0.2517 -0.2460 -0.1988 -0.1961 -0.1794 -0.1616 -0.1481 -0.1437 -0.1405 -0.0995 -0.0351 0.0680 0.0895 0.0971 0.1186 0.1259 0.1308 0.1488 0.1596 0.2068 0.2119 0.2186 0.2382 0.2521 0.2551 0.2616 0.2718 0.3487 0.3562 0.3846 0.4051 0.5057 0.5176 0.5283 0.5373 0.5427 0.5544 0.5716 0.5822 0.5927 0.5965 0.6073 0.6157 0.6375 0.6896 0.7019 0.7179 0.7238 0.7301 0.7646 0.7781 0.8071 0.8129 0.8171 0.8199 0.8433 0.8645 0.8742 0.8921 0.9056 0.9152 0.9914 1.0029 1.0118 1.0290 1.0398 1.0502 1.0668 1.0919 1.1517 1.1600 1.1625 1.1862 1.2051 1.2096 1.2210 1.2342 1.2483 1.2561 1.2651 1.2755 1.2902 1.3023 1.3214 1.3394 1.3507 1.4010 1.4189 1.4237 1.4313 1.4381 1.4615 1.4849 1.4878 1.4947 1.5046 1.5212 1.5693 1.5840 1.5954 1.6143 1.6262 1.6289 1.6504 1.6565 1.6897 1.6996 1.7239 1.7668 1.7723 1.7785 1.7865 1.8077 1.8396 1.8578 1.8803 1.8838 1.9053 1.9169 1.9348 1.9472 1.9591 1.9735 2.0010 2.0235 2.0346 2.0713 2.0727 2.0799 2.0873 2.1107 2.1304 2.1408 2.1479 2.1779 2.1865 2.1953 2.2023 2.2166 2.2421 2.2514 2.2625 2.2663 2.2737 2.2754 2.2854 2.2901 2.3124 2.3332 2.3557 2.3935 2.4138 2.4202 2.4262 2.4328 2.4412 2.4601 2.4671 2.4742 2.4819 2.4886 2.4947 2.5073 2.5120 2.5214 2.5357 2.5512 2.5785 2.5965 2.6104 2.6237 2.6299 2.6385 2.6514 2.6554 2.6590 2.6683 2.6729 2.7038 2.7067 2.7332 2.7379 2.7507 2.7565 2.8047 2.8686 2.8827 2.8861 2.9344 2.9834 2.9917 3.0036 3.0123 3.0208 3.0999 3.1254 3.1354 3.1957 3.2339 3.3269 3.5405 3.8781 3.9290 4.0477 4.1492 4.2073 4.2352 4.3743 4.6728 4.9301 5.0649 5.1268 5.4027 5.4345 5.5153 5.5244 5.6115 5.6686 5.8251 6.0918 6.1689 6.2945 6.4133 6.8248 6.8762 6.9434 7.0228 7.1968 7.2813 7.3101 7.3317 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0095 -13.8185 -8.0096 -7.4127 -5.9619 -5.7726 -4.8859 -4.8077 -4.7978 -3.9983 -3.9611 -3.9078 -3.6991 -3.3341 -3.1657 -2.8156 -2.7170 -2.3277 -2.1389 -2.0407 -2.0305 -1.6607 -1.6225 -1.6188 -1.6113 -1.6094 -1.5573 -1.5401 -1.5347 -1.5158 -1.5069 -1.4349 -1.4171 -1.3848 -1.1463 -1.1357 -1.1311 -1.1196 -1.1050 -1.0954 -1.0882 -1.0139 -0.9892 -0.9394 -0.9341 -0.9269 -0.8986 -0.8956 -0.8795 -0.8764 -0.8701 -0.8515 -0.7640 -0.7633 -0.7382 -0.7140 -0.7002 -0.6909 -0.6744 -0.6159 -0.5894 -0.5593 -0.5498 -0.5461 -0.5128 -0.5084 -0.4674 -0.4222 -0.3665 -0.3628 -0.2436 -0.2295 -0.2183 -0.2006 -0.1918 -0.1702 -0.1491 -0.1397 -0.0921 -0.0754 -0.0457 -0.0015 0.0044 0.0152 0.0503 0.0914 0.1479 0.1579 0.2063 0.2127 0.2387 0.2453 0.2920 0.2926 0.3609 0.4041 0.4336 0.4446 0.4477 0.4622 0.4754 0.4809 0.4955 0.5078 0.5275 0.5817 0.5881 0.5924 0.5966 0.6072 0.6193 0.6242 0.6266 0.6364 0.6734 0.6922 0.7297 0.8000 0.8132 0.8285 0.8364 0.8495 0.8704 0.8757 0.8915 0.9007 0.9087 0.9154 0.9268 0.9435 0.9883 0.9959 1.0170 1.0289 1.0325 1.0443 1.0595 1.0627 1.0665 1.0804 1.1070 1.1546 1.1859 1.1932 1.1984 1.2107 1.2178 1.2335 1.2370 1.2418 1.2526 1.2693 1.2914 1.3208 1.3252 1.3328 1.3438 1.3597 1.4462 1.4536 1.4784 1.4859 1.4940 1.5233 1.5300 1.5337 1.5473 1.5543 1.5632 1.5832 1.5835 1.6343 1.6442 1.6563 1.6668 1.6768 1.7035 1.7249 1.7348 1.7391 1.7447 1.7892 1.7942 1.8000 1.8135 1.8311 1.8352 1.8966 1.9247 1.9387 1.9433 1.9547 1.9704 1.9835 1.9936 1.9979 2.0145 2.0213 2.0285 2.0463 2.0684 2.0872 2.1127 2.1256 2.1335 2.1576 2.1691 2.1794 2.2097 2.2248 2.2343 2.2350 2.2403 2.2478 2.2732 2.2781 2.2867 2.2889 2.3111 2.3342 2.3423 2.3736 2.3813 2.4029 2.4494 2.4614 2.4798 2.4992 2.5273 2.5484 2.5553 2.5722 2.5777 2.5825 2.5923 2.6045 2.6051 2.6132 2.6192 2.6242 2.6458 2.6924 2.7019 2.7066 2.7181 2.7273 2.7301 2.7355 2.7405 2.7487 2.7532 2.7612 2.7748 2.7782 2.7943 2.8102 2.8175 2.8595 2.8701 2.8817 3.0881 3.1221 3.2000 3.2281 3.2632 3.4690 3.7950 3.8431 4.2411 4.2559 4.2947 4.3640 4.4994 4.5299 4.6084 4.7253 4.7337 4.7552 4.7721 4.8949 4.9351 4.9700 5.3213 5.6061 5.7146 5.9522 5.9770 6.0048 6.0200 6.2072 6.3202 6.4065 6.4287 6.4621 6.6307 6.6849 6.8643 6.9480 7.1117 7.1805 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0095 -13.8186 -8.0076 -7.4132 -6.1718 -5.9170 -5.2021 -5.1218 -4.2554 -3.9438 -3.4393 -3.3528 -3.3146 -2.9318 -2.6609 -2.6524 -2.6456 -2.6333 -2.3615 -2.2593 -2.2557 -2.2457 -1.8688 -1.8641 -1.8365 -1.8243 -1.8083 -1.7054 -1.6287 -1.6024 -1.5955 -1.5787 -1.4474 -1.4329 -1.2717 -1.1740 -1.1501 -1.1427 -1.1314 -1.1063 -1.0398 -1.0219 -0.9908 -0.9889 -0.9841 -0.9592 -0.9420 -0.8196 -0.7902 -0.7412 -0.7241 -0.7165 -0.7012 -0.6939 -0.6853 -0.6785 -0.6733 -0.6589 -0.6220 -0.6151 -0.6003 -0.5784 -0.5221 -0.4989 -0.4132 -0.3894 -0.2920 -0.2682 -0.2623 -0.2555 -0.2452 -0.2004 -0.1946 -0.1784 -0.1601 -0.1506 -0.1456 -0.1386 -0.0993 -0.0342 0.0702 0.0913 0.0970 0.1168 0.1257 0.1320 0.1475 0.1600 0.2074 0.2115 0.2181 0.2392 0.2529 0.2564 0.2622 0.2726 0.3499 0.3558 0.3812 0.4104 0.4972 0.5201 0.5278 0.5334 0.5505 0.5562 0.5672 0.5747 0.5966 0.6023 0.6042 0.6134 0.6595 0.6766 0.6906 0.7142 0.7201 0.7298 0.7688 0.7754 0.8102 0.8127 0.8151 0.8197 0.8461 0.8618 0.8793 0.8871 0.9030 0.9140 0.9855 1.0014 1.0123 1.0245 1.0331 1.0494 1.0881 1.0960 1.1503 1.1638 1.1709 1.1913 1.2069 1.2162 1.2187 1.2334 1.2432 1.2509 1.2596 1.2701 1.2896 1.2964 1.3199 1.3337 1.3536 1.4051 1.4164 1.4244 1.4291 1.4394 1.4570 1.4822 1.4877 1.4924 1.5050 1.5190 1.5639 1.5834 1.5964 1.6158 1.6295 1.6304 1.6439 1.6639 1.6811 1.7002 1.7221 1.7572 1.7698 1.7837 1.7880 1.8114 1.8293 1.8593 1.8803 1.8877 1.9100 1.9146 1.9310 1.9454 1.9548 1.9763 1.9973 2.0277 2.0409 2.0697 2.0731 2.0773 2.0877 2.1071 2.1345 2.1420 2.1535 2.1756 2.1841 2.1901 2.1995 2.2209 2.2430 2.2544 2.2581 2.2658 2.2736 2.2762 2.2852 2.2906 2.3085 2.3359 2.3543 2.3921 2.4154 2.4208 2.4279 2.4330 2.4424 2.4603 2.4652 2.4735 2.4828 2.4873 2.4989 2.5100 2.5122 2.5200 2.5363 2.5516 2.5819 2.5896 2.6114 2.6268 2.6343 2.6381 2.6487 2.6562 2.6592 2.6662 2.6723 2.6988 2.7039 2.7346 2.7390 2.7519 2.7574 2.7945 2.8717 2.8777 2.8890 2.9352 2.9822 2.9904 3.0060 3.0134 3.0255 3.0919 3.1258 3.1345 3.1829 3.2387 3.3426 3.5371 3.8849 3.9284 4.0486 4.1269 4.1764 4.2431 4.3863 4.6590 4.9517 5.0733 5.1107 5.3547 5.4352 5.5141 5.5259 5.5963 5.7290 5.8693 6.0837 6.2017 6.3025 6.4150 6.7904 6.8479 6.9628 7.0064 7.2238 7.2987 7.3530 7.4062 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0095 -13.8185 -8.0094 -7.4127 -5.9640 -5.7702 -4.8837 -4.8092 -4.7976 -4.0100 -3.9555 -3.9072 -3.6854 -3.3481 -3.1739 -2.8028 -2.7072 -2.3372 -2.1473 -2.0379 -2.0356 -1.6414 -1.6231 -1.6164 -1.6112 -1.6033 -1.5599 -1.5537 -1.5393 -1.5166 -1.5115 -1.4366 -1.4168 -1.3861 -1.1397 -1.1330 -1.1309 -1.1162 -1.1071 -1.0971 -1.0309 -1.0194 -0.9918 -0.9518 -0.9352 -0.9252 -0.9149 -0.8962 -0.8825 -0.8744 -0.8646 -0.8574 -0.7691 -0.7634 -0.7411 -0.7331 -0.6978 -0.6823 -0.6728 -0.6267 -0.5878 -0.5563 -0.5524 -0.5461 -0.5117 -0.5073 -0.4528 -0.4234 -0.3733 -0.3627 -0.2497 -0.2460 -0.2165 -0.1993 -0.1922 -0.1551 -0.1517 -0.1215 -0.0934 -0.0740 -0.0318 -0.0017 0.0037 0.0118 0.0452 0.0627 0.1487 0.1527 0.2026 0.2111 0.2401 0.2436 0.2920 0.2924 0.3702 0.4005 0.4356 0.4461 0.4479 0.4592 0.4761 0.4810 0.5021 0.5070 0.5246 0.5729 0.5875 0.5941 0.5999 0.6096 0.6226 0.6252 0.6303 0.6374 0.6726 0.6879 0.7295 0.7892 0.8202 0.8253 0.8337 0.8598 0.8692 0.8723 0.8859 0.9053 0.9078 0.9132 0.9316 0.9596 0.9903 1.0074 1.0208 1.0282 1.0352 1.0489 1.0610 1.0622 1.0697 1.0864 1.1037 1.1573 1.1748 1.1858 1.1886 1.2050 1.2108 1.2177 1.2397 1.2420 1.2531 1.2630 1.3003 1.3115 1.3312 1.3381 1.3547 1.3657 1.4435 1.4608 1.4758 1.4803 1.5003 1.5246 1.5323 1.5422 1.5469 1.5532 1.5693 1.5828 1.5861 1.6378 1.6445 1.6587 1.6639 1.6715 1.7117 1.7246 1.7359 1.7380 1.7453 1.7903 1.7974 1.8051 1.8101 1.8267 1.8301 1.8902 1.9267 1.9352 1.9421 1.9599 1.9641 1.9811 1.9944 1.9990 2.0120 2.0163 2.0320 2.0436 2.0577 2.0830 2.1129 2.1218 2.1379 2.1574 2.1716 2.1981 2.2124 2.2281 2.2331 2.2348 2.2388 2.2521 2.2573 2.2808 2.2859 2.2924 2.3131 2.3281 2.3365 2.3731 2.3883 2.3901 2.4554 2.4611 2.4806 2.5107 2.5360 2.5472 2.5562 2.5750 2.5790 2.5863 2.5895 2.6043 2.6060 2.6085 2.6199 2.6225 2.6464 2.6870 2.6956 2.7083 2.7164 2.7257 2.7327 2.7348 2.7398 2.7484 2.7577 2.7600 2.7733 2.7806 2.7914 2.7961 2.8163 2.8599 2.8701 2.8721 3.0963 3.1184 3.2147 3.2254 3.2530 3.4421 3.7863 3.8317 4.2425 4.2548 4.2942 4.3999 4.4987 4.5261 4.5981 4.6973 4.7280 4.7595 4.7700 4.8952 4.9421 5.0162 5.3523 5.6623 5.7741 5.9460 5.9775 5.9917 6.0512 6.1925 6.2825 6.3970 6.4252 6.4351 6.5667 6.6669 6.8554 6.8877 7.1211 7.2358 the Fermi energy is 2.5407 ev ! total energy = -4875.88782762 Ry Harris-Foulkes estimate = -4875.88782762 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70841.76302556 Ry hartree contribution = 35961.52555496 Ry xc contribution = -2022.10507211 Ry ewald contribution = 32028.76926994 Ry Dispersion Correction = -2.25250938 Ry smearing contrib. (-TS) = -0.06204547 Ry total magnetization = 30.03 Bohr mag/cell absolute magnetization = 34.85 Bohr mag/cell convergence has been achieved in 80 iterations negative rho (up, down): 6.247E-04 4.858E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00007625 0.00028544 0.00784404 atom 2 type 1 force = -0.00013219 -0.00008239 0.00783329 atom 3 type 1 force = -0.00008558 -0.00002726 0.00633844 atom 4 type 1 force = 0.00012449 -0.00018495 0.00693851 atom 5 type 1 force = 0.00233306 -0.00147263 -0.01370468 atom 6 type 1 force = 0.00240831 -0.00023311 -0.01346200 atom 7 type 1 force = 0.00149442 0.00007164 -0.00017370 atom 8 type 1 force = 0.00262794 0.00004955 -0.00197964 atom 9 type 1 force = 0.00254564 -0.00227779 -0.00231865 atom 10 type 1 force = -0.00075590 0.00032446 -0.00184984 atom 11 type 1 force = -0.00394825 0.00672556 0.00212423 atom 12 type 1 force = -0.00530519 0.00430005 0.01540076 atom 13 type 1 force = -0.00001482 -0.00014667 0.00782888 atom 14 type 1 force = 0.00020811 -0.00002569 0.00778311 atom 15 type 1 force = 0.00012599 0.00003921 0.00673712 atom 16 type 1 force = 0.00027519 0.00013693 0.00618261 atom 17 type 1 force = -0.00004547 -0.00008334 -0.01239468 atom 18 type 1 force = 0.00068296 0.00004743 -0.01298908 atom 19 type 1 force = 0.00257060 -0.00170104 -0.00245204 atom 20 type 1 force = 0.00244889 0.00107350 -0.00067945 atom 21 type 1 force = 0.00265014 0.00502896 0.00423275 atom 22 type 1 force = 0.00458256 -0.00301415 -0.00099954 atom 23 type 1 force = 0.00303769 -0.00009470 -0.00447554 atom 24 type 1 force = 0.00399300 -0.00442528 0.00046648 atom 25 type 1 force = -0.00002377 -0.00008624 0.00788168 atom 26 type 1 force = 0.00035378 -0.00019234 0.00773220 atom 27 type 1 force = 0.00030189 0.00017969 0.00635456 atom 28 type 1 force = -0.00000649 -0.00008385 0.00631148 atom 29 type 1 force = 0.00070318 -0.00036132 -0.01251963 atom 30 type 1 force = 0.00126667 0.00073515 -0.01198785 atom 31 type 1 force = 0.00188550 0.00056289 -0.00258164 atom 32 type 1 force = 0.00005607 -0.00032626 -0.00240675 atom 33 type 1 force = -0.00242117 -0.00120935 -0.00145977 atom 34 type 1 force = -0.00468609 0.00182141 0.00248620 atom 35 type 1 force = -0.00052987 0.00420101 0.00234937 atom 36 type 1 force = -0.00454933 0.00016716 -0.00515324 atom 37 type 1 force = -0.00009629 0.00023103 0.00774341 atom 38 type 1 force = -0.00004810 -0.00002258 0.00777311 atom 39 type 1 force = 0.00006783 -0.00015785 0.00610143 atom 40 type 1 force = -0.00017119 -0.00001493 0.00657641 atom 41 type 1 force = 0.00159362 0.00000330 -0.01287440 atom 42 type 1 force = 0.00037514 -0.00221009 -0.01259690 atom 43 type 1 force = 0.00186112 0.00068722 0.00056467 atom 44 type 1 force = 0.00132870 0.00004595 -0.00056750 atom 45 type 1 force = 0.00230934 -0.00052474 -0.00091003 atom 46 type 1 force = 0.00253241 0.00152130 0.00086822 atom 47 type 1 force = -0.00133128 0.00108735 0.00190216 atom 48 type 1 force = -0.00032141 -0.00198752 -0.00233715 atom 49 type 2 force = 0.00010698 0.00848403 0.00373580 atom 50 type 2 force = -0.00740839 0.00387159 -0.00555714 atom 51 type 3 force = 0.00117855 -0.01113620 -0.01649803 atom 52 type 3 force = -0.00876969 0.00110627 -0.00254200 atom 53 type 3 force = -0.00139286 -0.00702711 0.00703561 atom 54 type 3 force = -0.00591017 -0.00367870 0.00234435 Total force = 0.039280 Total SCF correction = 0.000153 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.247E-04 4.858E-04 total stress (Ry/bohr**3) (kbar) P= -28.25 -0.00024760 -0.00000328 -0.00003184 -36.42 -0.48 -4.68 -0.00000328 -0.00025331 -0.00000200 -0.48 -37.26 -0.29 -0.00003184 -0.00000200 -0.00007520 -4.68 -0.29 -11.06 number of scf cycles = 11 number of bfgs steps = 10 energy old = -4875.8847968743 Ry energy new = -4875.8878276176 Ry CASE: energy _new < energy _old new trust radius = 0.1103463735 bohr new conv_thr = 0.0000000016 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.781254902 3.519174980 5.198906389 Ni 3.538571063 1.762680476 5.204474633 Ni 3.548170787 3.523760301 6.906491046 Ni 1.827097777 1.747445409 6.924167484 Ni 1.819639445 3.496283469 8.616373850 Ni 3.666187725 1.728945770 8.655332394 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.773325693 7.036996459 5.197384538 Ni 3.520324767 5.269057513 5.191317523 Ni 3.551908341 7.041921847 6.902561253 Ni 1.785691914 5.278747358 6.917244895 Ni 1.798635689 7.045893732 8.611902568 Ni 3.548970749 5.305014445 8.584153829 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.296007589 3.509910049 5.201342376 Ni 7.071419854 1.758943009 5.193513766 Ni 7.104794049 3.509258440 6.906533575 Ni 5.345826558 1.739845904 6.880240142 Ni 5.367194082 3.541867463 8.511552572 Ni 7.090450497 1.744135865 8.597905593 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.292315385 7.027698354 5.187829669 Ni 7.049560861 5.273989267 5.197708188 Ni 7.080774932 7.029086373 6.905298775 Ni 5.305181471 5.269968464 6.887906821 Ni 5.356272044 6.988481218 8.565758422 Ni 7.091304258 5.264511368 8.598574693 N 4.328500106 2.578614844 10.503928643 N 3.176251613 3.208104015 11.104656317 H 5.054784283 3.356751594 10.503612846 H 4.753291023 1.826094761 11.066036524 H 3.421098037 3.720699462 11.951384313 H 2.464372342 2.506532802 11.287363731 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001083 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001075 negative rho (up, down): 6.374E-04 5.571E-04 total cpu time spent up to now is 9004.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 1.071E-03 9.767E-04 total cpu time spent up to now is 9029.1 secs total energy = -4875.85212586 Ry Harris-Foulkes estimate = -4875.89366787 Ry estimated scf accuracy < 0.12181780 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 34.80 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 6.7 negative rho (up, down): 1.019E-03 1.423E-03 total cpu time spent up to now is 9043.1 secs total energy = -4875.51186974 Ry Harris-Foulkes estimate = -4876.41828700 Ry estimated scf accuracy < 70.29952094 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 8.0 negative rho (up, down): 1.039E-03 1.478E-03 total cpu time spent up to now is 9057.0 secs total energy = -4875.78837852 Ry Harris-Foulkes estimate = -4875.99930392 Ry estimated scf accuracy < 12.17072180 Ry total magnetization = 29.15 Bohr mag/cell absolute magnetization = 34.15 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 4.5 negative rho (up, down): 1.084E-03 1.379E-03 total cpu time spent up to now is 9068.4 secs total energy = -4875.88577152 Ry Harris-Foulkes estimate = -4875.89779098 Ry estimated scf accuracy < 0.40212720 Ry total magnetization = 29.98 Bohr mag/cell absolute magnetization = 34.79 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 1.0 negative rho (up, down): 1.098E-03 1.311E-03 total cpu time spent up to now is 9075.7 secs total energy = -4875.89124802 Ry Harris-Foulkes estimate = -4875.89214055 Ry estimated scf accuracy < 0.02121278 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-06, avg # of iterations = 4.5 negative rho (up, down): 8.091E-04 9.165E-04 total cpu time spent up to now is 9086.9 secs total energy = -4875.89133450 Ry Harris-Foulkes estimate = -4875.89203657 Ry estimated scf accuracy < 0.01109847 Ry total magnetization = 29.99 Bohr mag/cell absolute magnetization = 34.80 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 10.0 negative rho (up, down): 7.244E-04 7.552E-04 total cpu time spent up to now is 9104.1 secs total energy = -4875.89155323 Ry Harris-Foulkes estimate = -4875.89249025 Ry estimated scf accuracy < 0.04646004 Ry total magnetization = 29.99 Bohr mag/cell absolute magnetization = 34.80 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 1.1 negative rho (up, down): 6.919E-04 6.650E-04 total cpu time spent up to now is 9111.7 secs total energy = -4875.89178598 Ry Harris-Foulkes estimate = -4875.89222288 Ry estimated scf accuracy < 0.04016376 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 34.81 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 1.0 negative rho (up, down): 6.704E-04 6.040E-04 total cpu time spent up to now is 9118.9 secs total energy = -4875.89175096 Ry Harris-Foulkes estimate = -4875.89205448 Ry estimated scf accuracy < 0.01681268 Ry total magnetization = 29.98 Bohr mag/cell absolute magnetization = 34.79 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 1.0 negative rho (up, down): 6.535E-04 5.598E-04 total cpu time spent up to now is 9126.1 secs total energy = -4875.89183324 Ry Harris-Foulkes estimate = -4875.89193306 Ry estimated scf accuracy < 0.00161219 Ry total magnetization = 29.97 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 1.0 negative rho (up, down): 6.419E-04 5.346E-04 total cpu time spent up to now is 9133.3 secs total energy = -4875.89187369 Ry Harris-Foulkes estimate = -4875.89197847 Ry estimated scf accuracy < 0.00518573 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 5.204E-04 total cpu time spent up to now is 9140.4 secs total energy = -4875.89189499 Ry Harris-Foulkes estimate = -4875.89196938 Ry estimated scf accuracy < 0.00144439 Ry total magnetization = 29.97 Bohr mag/cell absolute magnetization = 34.79 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.92E-07, avg # of iterations = 1.0 negative rho (up, down): 6.365E-04 5.141E-04 total cpu time spent up to now is 9147.5 secs total energy = -4875.89181299 Ry Harris-Foulkes estimate = -4875.89206762 Ry estimated scf accuracy < 0.02424253 Ry total magnetization = 29.97 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.92E-07, avg # of iterations = 1.0 negative rho (up, down): 6.391E-04 5.162E-04 total cpu time spent up to now is 9154.6 secs total energy = -4875.89193474 Ry Harris-Foulkes estimate = -4875.89194923 Ry estimated scf accuracy < 0.00026997 Ry total magnetization = 29.97 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.943E-04 total cpu time spent up to now is 9161.8 secs total energy = -4875.89194649 Ry Harris-Foulkes estimate = -4875.89195004 Ry estimated scf accuracy < 0.00029537 Ry total magnetization = 29.97 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.906E-04 total cpu time spent up to now is 9168.9 secs total energy = -4875.89195117 Ry Harris-Foulkes estimate = -4875.89195859 Ry estimated scf accuracy < 0.00014587 Ry total magnetization = 29.97 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.885E-04 total cpu time spent up to now is 9176.1 secs total energy = -4875.89195460 Ry Harris-Foulkes estimate = -4875.89195852 Ry estimated scf accuracy < 0.00006246 Ry total magnetization = 29.97 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.872E-04 total cpu time spent up to now is 9183.2 secs total energy = -4875.89195456 Ry Harris-Foulkes estimate = -4875.89196027 Ry estimated scf accuracy < 0.00009785 Ry total magnetization = 29.97 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.881E-04 total cpu time spent up to now is 9190.6 secs total energy = -4875.89195560 Ry Harris-Foulkes estimate = -4875.89196065 Ry estimated scf accuracy < 0.00021123 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 1.0 negative rho (up, down): 6.235E-04 4.869E-04 total cpu time spent up to now is 9197.9 secs total energy = -4875.89195804 Ry Harris-Foulkes estimate = -4875.89195920 Ry estimated scf accuracy < 0.00002174 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.858E-04 total cpu time spent up to now is 9205.0 secs total energy = -4875.89195790 Ry Harris-Foulkes estimate = -4875.89195940 Ry estimated scf accuracy < 0.00003800 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 6.232E-04 4.860E-04 total cpu time spent up to now is 9212.1 secs total energy = -4875.89195786 Ry Harris-Foulkes estimate = -4875.89195947 Ry estimated scf accuracy < 0.00004973 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 6.232E-04 4.860E-04 total cpu time spent up to now is 9219.2 secs total energy = -4875.89195809 Ry Harris-Foulkes estimate = -4875.89195927 Ry estimated scf accuracy < 0.00005354 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.861E-04 total cpu time spent up to now is 9226.4 secs total energy = -4875.89195768 Ry Harris-Foulkes estimate = -4875.89195988 Ry estimated scf accuracy < 0.00017747 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.853E-04 total cpu time spent up to now is 9233.6 secs total energy = -4875.89195866 Ry Harris-Foulkes estimate = -4875.89195894 Ry estimated scf accuracy < 0.00000408 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.26E-10, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.855E-04 total cpu time spent up to now is 9240.7 secs total energy = -4875.89195865 Ry Harris-Foulkes estimate = -4875.89195899 Ry estimated scf accuracy < 0.00000856 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.26E-10, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.854E-04 total cpu time spent up to now is 9247.8 secs total energy = -4875.89195868 Ry Harris-Foulkes estimate = -4875.89195899 Ry estimated scf accuracy < 0.00000502 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.26E-10, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.853E-04 total cpu time spent up to now is 9254.9 secs total energy = -4875.89195875 Ry Harris-Foulkes estimate = -4875.89195894 Ry estimated scf accuracy < 0.00000370 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.48E-10, avg # of iterations = 1.0 negative rho (up, down): 6.227E-04 4.851E-04 total cpu time spent up to now is 9261.9 secs total energy = -4875.89195880 Ry Harris-Foulkes estimate = -4875.89195889 Ry estimated scf accuracy < 0.00000085 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.851E-04 total cpu time spent up to now is 9269.0 secs total energy = -4875.89195868 Ry Harris-Foulkes estimate = -4875.89195906 Ry estimated scf accuracy < 0.00001859 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 2.0 negative rho (up, down): 6.228E-04 4.850E-04 total cpu time spent up to now is 9276.9 secs total energy = -4875.89195884 Ry Harris-Foulkes estimate = -4875.89195894 Ry estimated scf accuracy < 0.00000259 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 1.0 negative rho (up, down): 6.227E-04 4.850E-04 total cpu time spent up to now is 9284.1 secs total energy = -4875.89195888 Ry Harris-Foulkes estimate = -4875.89195891 Ry estimated scf accuracy < 0.00000042 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 1.0 negative rho (up, down): 6.227E-04 4.849E-04 total cpu time spent up to now is 9291.3 secs total energy = -4875.89195882 Ry Harris-Foulkes estimate = -4875.89195898 Ry estimated scf accuracy < 0.00000693 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 1.0 negative rho (up, down): 6.227E-04 4.849E-04 total cpu time spent up to now is 9298.4 secs total energy = -4875.89195888 Ry Harris-Foulkes estimate = -4875.89195894 Ry estimated scf accuracy < 0.00000490 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.849E-04 total cpu time spent up to now is 9305.6 secs total energy = -4875.89195888 Ry Harris-Foulkes estimate = -4875.89195896 Ry estimated scf accuracy < 0.00000334 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.848E-04 total cpu time spent up to now is 9312.8 secs total energy = -4875.89195892 Ry Harris-Foulkes estimate = -4875.89195893 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.848E-04 total cpu time spent up to now is 9320.0 secs total energy = -4875.89195892 Ry Harris-Foulkes estimate = -4875.89195894 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.848E-04 total cpu time spent up to now is 9327.0 secs total energy = -4875.89195892 Ry Harris-Foulkes estimate = -4875.89195894 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.848E-04 total cpu time spent up to now is 9334.2 secs total energy = -4875.89195893 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.848E-04 total cpu time spent up to now is 9341.3 secs total energy = -4875.89195894 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.848E-04 total cpu time spent up to now is 9348.5 secs total energy = -4875.89195893 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9355.6 secs total energy = -4875.89195894 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000070 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9362.7 secs total energy = -4875.89195894 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9369.8 secs total energy = -4875.89195893 Ry Harris-Foulkes estimate = -4875.89195897 Ry estimated scf accuracy < 0.00000377 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9376.9 secs total energy = -4875.89195894 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9384.1 secs total energy = -4875.89195894 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9391.3 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9398.5 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.64E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9405.6 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9412.7 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9420.0 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9427.1 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9434.3 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9441.5 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 9.2E-09 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9448.6 secs total energy = -4875.89195894 Ry Harris-Foulkes estimate = -4875.89195896 Ry estimated scf accuracy < 0.00000236 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9455.8 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9463.1 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.86E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9470.3 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9477.5 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9484.7 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9491.8 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9499.0 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 total cpu time spent up to now is 9506.2 secs total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 7.1E-09 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.847E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 2 charge: 7.3480 magn: 0.7196 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6517 constr: 0.0000 atom: 4 charge: 7.3376 magn: 0.6529 constr: 0.0000 atom: 5 charge: 7.3435 magn: 0.6114 constr: 0.0000 atom: 6 charge: 7.3433 magn: 0.6197 constr: 0.0000 atom: 7 charge: 7.3297 magn: 0.6138 constr: 0.0000 atom: 8 charge: 7.3295 magn: 0.6165 constr: 0.0000 atom: 9 charge: 7.2522 magn: 0.6415 constr: 0.0000 atom: 10 charge: 7.2661 magn: 0.6340 constr: 0.0000 atom: 11 charge: 7.0054 magn: 0.6720 constr: 0.0000 atom: 12 charge: 7.1322 magn: 0.6133 constr: 0.0000 atom: 13 charge: 7.3480 magn: 0.7191 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7163 constr: 0.0000 atom: 15 charge: 7.3375 magn: 0.6497 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6467 constr: 0.0000 atom: 17 charge: 7.3430 magn: 0.6198 constr: 0.0000 atom: 18 charge: 7.3434 magn: 0.6093 constr: 0.0000 atom: 19 charge: 7.3292 magn: 0.6202 constr: 0.0000 atom: 20 charge: 7.3255 magn: 0.6139 constr: 0.0000 atom: 21 charge: 7.2718 magn: 0.6219 constr: 0.0000 atom: 22 charge: 7.2908 magn: 0.6335 constr: 0.0000 atom: 23 charge: 7.2621 magn: 0.6995 constr: 0.0000 atom: 24 charge: 7.2454 magn: 0.6868 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7215 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7189 constr: 0.0000 atom: 27 charge: 7.3375 magn: 0.6540 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6456 constr: 0.0000 atom: 29 charge: 7.3433 magn: 0.6151 constr: 0.0000 atom: 30 charge: 7.3429 magn: 0.6180 constr: 0.0000 atom: 31 charge: 7.3291 magn: 0.6071 constr: 0.0000 atom: 32 charge: 7.3250 magn: 0.6213 constr: 0.0000 atom: 33 charge: 7.2929 magn: 0.6423 constr: 0.0000 atom: 34 charge: 7.2458 magn: 0.6359 constr: 0.0000 atom: 35 charge: 7.2055 magn: 0.6138 constr: 0.0000 atom: 36 charge: 7.2741 magn: 0.6868 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7213 constr: 0.0000 atom: 39 charge: 7.3376 magn: 0.6499 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6465 constr: 0.0000 atom: 41 charge: 7.3432 magn: 0.6166 constr: 0.0000 atom: 42 charge: 7.3432 magn: 0.6135 constr: 0.0000 atom: 43 charge: 7.3250 magn: 0.6114 constr: 0.0000 atom: 44 charge: 7.3307 magn: 0.6232 constr: 0.0000 atom: 45 charge: 7.3057 magn: 0.6345 constr: 0.0000 atom: 46 charge: 7.2924 magn: 0.6316 constr: 0.0000 atom: 47 charge: 7.2188 magn: 0.6909 constr: 0.0000 atom: 48 charge: 7.2449 magn: 0.6991 constr: 0.0000 atom: 49 charge: 0.9691 magn: 0.0034 constr: 0.0000 atom: 50 charge: 1.1474 magn: -0.0004 constr: 0.0000 atom: 51 charge: 0.2322 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.3426 magn: 0.0005 constr: 0.0000 atom: 53 charge: 0.5074 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4482 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 9513.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0255 -13.8150 -7.9460 -7.4565 -6.4940 -6.0166 -5.4746 -4.1998 -3.6835 -3.6433 -3.6386 -3.6352 -3.4286 -2.8690 -2.8633 -2.8625 -2.8336 -2.6793 -2.3917 -2.3890 -2.3686 -2.3673 -2.1766 -2.1705 -2.1670 -2.1071 -2.1056 -2.0800 -2.0487 -2.0482 -1.9719 -1.9643 -1.9575 -1.9049 -1.7150 -1.7072 -1.6950 -1.6691 -1.6672 -1.5199 -1.4651 -1.4212 -1.4209 -1.3543 -1.3227 -1.3185 -1.3154 -1.3088 -1.2865 -1.2830 -1.1797 -1.1677 -1.1609 -1.1523 -1.1308 -1.1255 -0.9680 -0.8844 -0.8810 -0.8775 -0.8744 -0.8671 -0.8635 -0.8539 -0.8441 -0.8039 -0.7374 -0.7331 -0.7307 -0.7226 -0.7194 -0.7081 -0.7058 -0.7011 -0.6982 -0.6575 -0.6424 -0.6397 -0.6335 -0.6287 -0.6138 -0.6103 -0.5959 -0.5778 -0.5099 -0.5091 -0.5086 -0.5067 -0.4243 -0.3480 -0.3422 -0.3386 -0.3306 -0.2957 -0.2886 -0.2770 -0.2697 -0.1458 -0.1429 -0.1378 -0.1321 -0.1054 -0.0940 -0.0921 -0.0762 -0.0640 -0.0065 0.0021 0.0093 0.0123 0.0150 0.0262 0.0286 0.0446 0.0664 0.0757 0.0911 0.1007 0.1013 0.1233 0.1466 0.1595 0.1664 0.2318 0.2355 0.2470 0.2517 0.2586 0.2606 0.2716 0.2893 0.3945 0.4022 0.4109 0.4239 0.4407 0.4449 0.5686 0.5891 0.6068 0.6166 0.6484 0.6714 0.6997 0.7015 0.7022 0.7040 0.7044 0.7346 0.7492 0.7603 0.7673 0.7822 0.7867 0.7905 0.8010 0.8114 0.8305 0.8643 0.8747 0.8965 0.9204 0.9204 0.9322 0.9518 0.9766 0.9817 0.9853 0.9911 1.0140 1.0161 1.0172 1.0195 1.0340 1.0457 1.0649 1.0731 1.0869 1.0924 1.1017 1.1093 1.1119 1.1195 1.1540 1.1730 1.1830 1.1849 1.2003 1.2080 1.2190 1.2246 1.2322 1.2559 1.2710 1.2755 1.2784 1.2842 1.3161 1.3746 1.3833 1.3855 1.4221 1.4359 1.4440 1.4468 1.4504 1.4529 1.4565 1.4582 1.4619 1.4689 1.5507 1.5947 1.6040 1.6157 1.6288 1.6428 1.6473 1.6532 1.6836 1.7140 1.7187 1.7607 1.7662 1.7843 1.7948 1.7951 1.7998 1.8077 1.8092 1.8118 1.8498 1.8514 1.8717 1.8843 1.9068 1.9408 1.9422 1.9471 1.9570 1.9695 1.9721 1.9755 1.9861 1.9867 1.9899 1.9994 2.0712 2.0729 2.0777 2.0807 2.0847 2.0881 2.0967 2.1000 2.1150 2.1239 2.1706 2.3525 2.3583 2.6854 2.7045 2.7091 2.7233 2.7472 2.7722 2.7802 2.8840 3.2566 3.3287 3.3420 3.3524 3.4098 3.4765 3.5111 3.5122 3.5480 3.8249 3.8404 3.8729 4.0779 4.3532 4.9995 5.3541 5.3706 5.4096 5.4147 5.4788 5.6966 5.9381 6.4914 6.6304 6.6852 6.8756 6.9428 6.9930 7.0164 7.0588 7.0861 7.1404 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0255 -13.8150 -7.9481 -7.4562 -6.1662 -5.9747 -5.1581 -5.0984 -4.2177 -3.9182 -3.4808 -3.3884 -3.3414 -2.9638 -2.7667 -2.7603 -2.7320 -2.7091 -2.4867 -2.4827 -2.4551 -2.4279 -2.1989 -2.1936 -2.1545 -2.0612 -2.0469 -1.9918 -1.9684 -1.8633 -1.8517 -1.8426 -1.8146 -1.7981 -1.6453 -1.6009 -1.5918 -1.5666 -1.5573 -1.5277 -1.5118 -1.4969 -1.4721 -1.4059 -1.3723 -1.2912 -1.2777 -1.2730 -1.2614 -1.2553 -1.2470 -1.2353 -1.2046 -1.1768 -1.1617 -1.1496 -1.1291 -1.1216 -1.0798 -1.0714 -1.0626 -1.0535 -0.9960 -0.9850 -0.9707 -0.9028 -0.8315 -0.8181 -0.7836 -0.7424 -0.7186 -0.6940 -0.6907 -0.6863 -0.6814 -0.6782 -0.6714 -0.6596 -0.6371 -0.6002 -0.5073 -0.4896 -0.4559 -0.4475 -0.4168 -0.4065 -0.3820 -0.3721 -0.3192 -0.3102 -0.2877 -0.2853 -0.2804 -0.2719 -0.2563 -0.2459 -0.2315 -0.2227 -0.1720 -0.1445 -0.1382 -0.0779 -0.0411 -0.0378 -0.0111 -0.0054 0.0020 0.0058 0.0126 0.0182 0.0403 0.0478 0.0676 0.1089 0.1202 0.1391 0.1436 0.1611 0.1655 0.1811 0.2183 0.2264 0.2321 0.2341 0.2368 0.2433 0.2728 0.2882 0.3268 0.3437 0.3591 0.3668 0.3811 0.3871 0.3976 0.4038 0.4186 0.4262 0.4517 0.5341 0.5428 0.5598 0.5753 0.5838 0.5937 0.5995 0.6030 0.6131 0.6263 0.6389 0.6485 0.6531 0.6842 0.6961 0.7525 0.7968 0.8103 0.8258 0.8306 0.8410 0.8487 0.8523 0.8570 0.8618 0.8648 0.8704 0.8870 0.9237 0.9780 1.0008 1.0075 1.0131 1.0508 1.0598 1.0670 1.0807 1.1252 1.1350 1.1441 1.1540 1.1681 1.1837 1.2121 1.2269 1.2346 1.2476 1.2662 1.2781 1.3275 1.3336 1.3554 1.3668 1.3676 1.3791 1.3930 1.3989 1.4096 1.4157 1.4271 1.4342 1.4538 1.4642 1.4790 1.4933 1.4969 1.5059 1.5070 1.5269 1.5281 1.5820 1.5905 1.6015 1.6128 1.6168 1.6190 1.6275 1.6348 1.6627 1.6796 1.6892 1.7076 1.7103 1.7164 1.7248 1.7592 1.7799 1.7852 1.7869 1.7897 1.7960 1.8091 1.8154 1.8206 1.8270 1.8370 1.8406 1.8530 1.8672 1.8740 1.8904 1.8935 1.9012 1.9049 1.9082 1.9102 1.9356 1.9359 1.9721 1.9777 1.9841 1.9884 1.9924 2.0203 2.0818 2.0903 2.0986 2.1322 2.1396 2.1961 2.3713 2.3777 2.4185 2.4231 2.5674 2.5747 2.6278 2.6523 2.6825 2.8431 3.0797 3.6039 3.6508 3.8145 3.8412 3.8613 3.9574 4.0959 4.3061 4.8017 4.8910 4.9298 5.1672 5.1805 5.2216 5.3143 5.4297 5.5106 5.6923 5.8803 6.0930 6.2608 6.2982 6.7344 6.7976 6.8538 6.9664 7.1050 7.1848 7.2674 7.3273 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0253 -13.8156 -7.9489 -7.4561 -6.0196 -5.7582 -4.8471 -4.7934 -4.7862 -3.9844 -3.9477 -3.9224 -3.6956 -3.3723 -3.2291 -2.8752 -2.7898 -2.5251 -2.2746 -2.2358 -2.2287 -1.9935 -1.9680 -1.9674 -1.9534 -1.9050 -1.8819 -1.8548 -1.8203 -1.7900 -1.7858 -1.7720 -1.7313 -1.6849 -1.5707 -1.5614 -1.5411 -1.5395 -1.4981 -1.4970 -1.4872 -1.4390 -1.4102 -1.3997 -1.3872 -1.3822 -1.3558 -1.3511 -1.3250 -1.3166 -1.2990 -1.2973 -1.2674 -1.2519 -1.2512 -1.2405 -1.2034 -1.1888 -1.1858 -1.1461 -1.1046 -1.1006 -0.9622 -0.9591 -0.9449 -0.9231 -0.9030 -0.8661 -0.8305 -0.8185 -0.7941 -0.7733 -0.7360 -0.7235 -0.7059 -0.6923 -0.6746 -0.6405 -0.5877 -0.5107 -0.4940 -0.4911 -0.4873 -0.4809 -0.4688 -0.4535 -0.4046 -0.3967 -0.3871 -0.3817 -0.3698 -0.3203 -0.2928 -0.2913 -0.2092 -0.1695 -0.1649 -0.1119 -0.0972 -0.0792 -0.0635 -0.0401 -0.0341 -0.0218 -0.0055 0.0018 0.0172 0.0376 0.0431 0.0680 0.0738 0.0783 0.0834 0.0886 0.1589 0.1643 0.1804 0.1874 0.2009 0.2077 0.2180 0.2299 0.2349 0.2494 0.2554 0.2772 0.2880 0.2966 0.3057 0.3106 0.3459 0.3541 0.3606 0.3647 0.3698 0.3989 0.4174 0.4224 0.4318 0.4382 0.5009 0.5320 0.5494 0.5584 0.5699 0.5857 0.5893 0.6180 0.6331 0.6499 0.6580 0.6600 0.6625 0.6670 0.6752 0.6950 0.7191 0.7739 0.8042 0.8084 0.8497 0.8578 0.8669 0.8794 0.8879 0.8974 0.9011 0.9061 0.9130 0.9205 0.9265 0.9542 0.9928 1.0047 1.0214 1.0296 1.0679 1.0768 1.0825 1.0834 1.0906 1.1625 1.1634 1.1706 1.1770 1.2000 1.2210 1.2509 1.2603 1.2628 1.2994 1.3114 1.3124 1.3207 1.3251 1.3312 1.3337 1.3391 1.3708 1.3817 1.4097 1.4249 1.4320 1.4836 1.4893 1.4910 1.5026 1.5058 1.5194 1.5446 1.5575 1.5623 1.5670 1.5693 1.5874 1.5962 1.6066 1.6156 1.6302 1.6572 1.6730 1.7010 1.7212 1.7310 1.7457 1.7598 1.7964 1.8205 1.8222 1.8401 1.8445 1.8512 1.8549 1.8601 1.8742 1.8855 1.8884 1.8959 1.8994 1.9119 1.9347 1.9449 1.9533 1.9589 1.9692 1.9721 1.9758 1.9790 1.9856 1.9947 1.9980 2.0010 2.0040 2.0133 2.0183 2.0424 2.0787 2.0881 2.0928 2.1330 2.5816 2.6212 2.6819 2.7008 2.8184 3.1186 3.3539 3.4054 3.7831 3.7892 4.0178 4.0807 4.1100 4.1375 4.3769 4.4094 4.4665 4.4876 4.5215 4.6520 4.6597 4.7276 5.2434 5.4916 5.6030 5.7214 5.7456 5.7626 5.8301 6.0919 6.1464 6.1665 6.2804 6.3552 6.5551 6.6214 6.6627 6.7800 6.9967 7.0359 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0254 -13.8157 -7.9470 -7.4566 -6.1608 -5.9684 -5.1592 -5.1022 -4.2242 -3.9226 -3.4694 -3.3876 -3.3502 -2.9592 -2.7671 -2.7615 -2.7301 -2.7112 -2.4866 -2.4817 -2.4566 -2.4267 -2.1987 -2.1940 -2.1534 -2.0577 -2.0491 -1.9937 -1.9694 -1.8636 -1.8521 -1.8419 -1.8202 -1.7945 -1.6441 -1.6020 -1.5906 -1.5663 -1.5573 -1.5250 -1.5146 -1.4977 -1.4734 -1.4021 -1.3709 -1.2960 -1.2821 -1.2766 -1.2593 -1.2523 -1.2413 -1.2354 -1.2036 -1.1744 -1.1586 -1.1510 -1.1288 -1.1232 -1.0798 -1.0742 -1.0592 -1.0485 -0.9959 -0.9843 -0.9722 -0.9031 -0.8308 -0.8145 -0.7899 -0.7415 -0.7232 -0.7005 -0.6916 -0.6886 -0.6794 -0.6767 -0.6713 -0.6541 -0.6394 -0.5989 -0.5057 -0.4859 -0.4566 -0.4479 -0.4185 -0.4059 -0.3832 -0.3697 -0.3212 -0.3105 -0.2891 -0.2845 -0.2777 -0.2717 -0.2556 -0.2466 -0.2308 -0.2185 -0.1727 -0.1453 -0.1337 -0.0839 -0.0506 -0.0391 -0.0136 -0.0123 0.0003 0.0141 0.0205 0.0257 0.0348 0.0427 0.0852 0.0954 0.1131 0.1365 0.1399 0.1636 0.1666 0.1872 0.2101 0.2230 0.2296 0.2330 0.2386 0.2450 0.2775 0.2842 0.3288 0.3485 0.3571 0.3649 0.3791 0.3863 0.3964 0.3990 0.4222 0.4353 0.4545 0.5356 0.5471 0.5656 0.5725 0.5887 0.5923 0.5973 0.6102 0.6151 0.6195 0.6360 0.6462 0.6533 0.6827 0.6930 0.7542 0.7980 0.8136 0.8196 0.8298 0.8388 0.8452 0.8523 0.8580 0.8622 0.8673 0.8691 0.8894 0.9192 0.9792 1.0013 1.0067 1.0120 1.0502 1.0553 1.0681 1.0854 1.1191 1.1329 1.1380 1.1540 1.1604 1.1859 1.2194 1.2260 1.2317 1.2553 1.2700 1.2723 1.3241 1.3309 1.3545 1.3686 1.3730 1.3775 1.3916 1.4012 1.4115 1.4170 1.4270 1.4348 1.4471 1.4633 1.4835 1.4918 1.4968 1.5048 1.5079 1.5228 1.5280 1.5841 1.5903 1.5965 1.6119 1.6166 1.6182 1.6285 1.6371 1.6556 1.6794 1.6910 1.7064 1.7099 1.7163 1.7288 1.7585 1.7794 1.7843 1.7872 1.7915 1.7993 1.8096 1.8135 1.8230 1.8271 1.8362 1.8387 1.8548 1.8696 1.8721 1.8903 1.8933 1.9025 1.9050 1.9088 1.9104 1.9310 1.9356 1.9680 1.9784 1.9834 1.9886 1.9977 2.0201 2.0770 2.0879 2.0996 2.1332 2.1380 2.1977 2.3696 2.3804 2.4191 2.4245 2.5644 2.5803 2.6110 2.6522 2.6806 2.8572 3.0762 3.6100 3.6487 3.8073 3.8452 3.8557 3.9225 4.1125 4.2925 4.8324 4.8824 4.9200 5.1696 5.1753 5.2115 5.2473 5.4681 5.5333 5.7098 5.8827 6.1200 6.2617 6.3042 6.6959 6.8366 6.8782 6.9232 7.1306 7.2296 7.3229 7.3507 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0254 -13.8156 -7.9488 -7.4561 -6.0212 -5.7562 -4.8451 -4.7944 -4.7865 -3.9932 -3.9436 -3.9223 -3.6847 -3.3845 -3.2321 -2.8655 -2.7876 -2.5287 -2.2778 -2.2340 -2.2316 -1.9912 -1.9684 -1.9662 -1.9552 -1.9118 -1.8721 -1.8555 -1.8243 -1.7943 -1.7834 -1.7678 -1.7310 -1.6832 -1.5683 -1.5613 -1.5439 -1.5385 -1.5004 -1.4985 -1.4866 -1.4267 -1.4139 -1.3898 -1.3886 -1.3778 -1.3690 -1.3498 -1.3324 -1.3163 -1.2994 -1.2918 -1.2621 -1.2516 -1.2513 -1.2408 -1.2101 -1.1895 -1.1844 -1.1496 -1.1037 -1.1015 -0.9724 -0.9570 -0.9472 -0.9381 -0.9001 -0.8378 -0.8292 -0.8244 -0.7823 -0.7756 -0.7660 -0.7128 -0.7081 -0.6805 -0.6537 -0.6408 -0.6035 -0.5068 -0.4981 -0.4892 -0.4853 -0.4765 -0.4748 -0.4648 -0.4036 -0.3979 -0.3932 -0.3820 -0.3716 -0.3187 -0.2932 -0.2915 -0.2059 -0.1708 -0.1667 -0.1114 -0.0947 -0.0852 -0.0659 -0.0393 -0.0328 -0.0221 -0.0074 0.0001 0.0160 0.0304 0.0492 0.0705 0.0738 0.0788 0.0848 0.0907 0.1585 0.1642 0.1784 0.1802 0.1942 0.2066 0.2202 0.2279 0.2318 0.2473 0.2559 0.2810 0.2857 0.2937 0.3014 0.3188 0.3472 0.3585 0.3618 0.3643 0.4003 0.4046 0.4193 0.4279 0.4318 0.4356 0.4991 0.5352 0.5482 0.5571 0.5708 0.5822 0.5927 0.6150 0.6346 0.6502 0.6584 0.6598 0.6622 0.6662 0.6736 0.6901 0.7199 0.7552 0.7988 0.8240 0.8458 0.8558 0.8639 0.8780 0.8928 0.8977 0.9041 0.9125 0.9203 0.9221 0.9412 0.9625 0.9894 1.0057 1.0186 1.0276 1.0700 1.0798 1.0817 1.0830 1.1013 1.1627 1.1662 1.1703 1.1763 1.1947 1.2173 1.2517 1.2540 1.2717 1.2926 1.3082 1.3134 1.3175 1.3259 1.3289 1.3366 1.3384 1.3678 1.3782 1.3989 1.4247 1.4330 1.4836 1.4903 1.4953 1.5056 1.5119 1.5220 1.5415 1.5603 1.5631 1.5645 1.5766 1.5847 1.5960 1.6086 1.6184 1.6220 1.6329 1.6705 1.7020 1.7300 1.7325 1.7469 1.7694 1.7959 1.8165 1.8217 1.8395 1.8445 1.8501 1.8579 1.8647 1.8792 1.8848 1.8886 1.8968 1.9018 1.9114 1.9221 1.9479 1.9521 1.9608 1.9699 1.9727 1.9756 1.9784 1.9854 1.9926 1.9980 2.0005 2.0103 2.0114 2.0176 2.0414 2.0747 2.0859 2.0941 2.1146 2.5735 2.6430 2.6746 2.6861 2.8264 3.0944 3.3455 3.3917 3.7871 3.7922 4.0042 4.0889 4.1320 4.1711 4.3651 4.3808 4.4120 4.5112 4.5277 4.6384 4.6610 4.7893 5.2680 5.5478 5.6715 5.7188 5.7439 5.7570 5.8449 6.0973 6.1395 6.1515 6.2297 6.3490 6.4727 6.6396 6.6517 6.6910 7.0188 7.0438 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -19.0160 -13.8066 -7.9441 -7.4479 -6.5428 -6.0161 -5.5184 -4.2283 -3.6827 -3.6517 -3.6467 -3.6431 -3.3856 -2.8476 -2.8409 -2.8404 -2.8047 -2.5995 -2.0551 -2.0534 -2.0201 -2.0187 -1.9005 -1.8638 -1.8623 -1.8555 -1.8494 -1.8404 -1.8228 -1.8161 -1.8105 -1.7793 -1.7789 -1.7592 -1.3244 -1.2975 -1.2529 -1.1699 -1.1449 -1.1220 -1.1210 -1.0844 -1.0842 -1.0124 -0.9987 -0.9942 -0.9804 -0.8341 -0.8019 -0.7948 -0.7891 -0.7606 -0.7243 -0.7180 -0.6956 -0.6401 -0.5858 -0.4824 -0.4734 -0.4606 -0.4534 -0.3625 -0.2942 -0.2888 -0.2870 -0.2835 -0.1929 -0.1861 -0.1832 -0.1804 -0.1730 -0.1671 -0.1635 -0.1614 -0.1565 -0.1437 -0.0922 -0.0822 -0.0678 -0.0479 -0.0332 -0.0325 -0.0298 -0.0134 0.0431 0.0434 0.0436 0.0443 0.1577 0.1636 0.1688 0.1747 0.1856 0.1930 0.2069 0.2085 0.2166 0.3766 0.3816 0.4102 0.4152 0.4568 0.4606 0.4673 0.4977 0.5351 0.5452 0.5617 0.5668 0.5757 0.5860 0.5983 0.6060 0.6378 0.6645 0.6744 0.6899 0.6951 0.7116 0.7320 0.7709 0.7935 0.8103 0.8168 0.8222 0.8324 0.8356 0.8689 0.8796 0.8835 0.8981 0.9936 1.0081 1.0321 1.0375 1.0441 1.0522 1.0568 1.0659 1.1526 1.1547 1.2062 1.2952 1.3232 1.3640 1.3725 1.3822 1.3971 1.4061 1.4183 1.4190 1.4196 1.4198 1.4202 1.4499 1.4624 1.4767 1.4792 1.4820 1.5009 1.5053 1.5127 1.5509 1.5789 1.5823 1.5878 1.5918 1.5983 1.5988 1.6288 1.6485 1.6624 1.6693 1.6877 1.6972 1.7243 1.7258 1.7266 1.7306 1.7439 1.7646 1.7742 1.7758 1.7849 1.8128 1.8234 1.8277 1.8286 1.8334 1.8481 1.8622 1.8762 1.8832 1.9011 1.9201 1.9247 1.9275 1.9339 1.9726 1.9883 1.9894 2.0279 2.0393 2.0697 2.0765 2.1513 2.1679 2.1806 2.1815 2.1875 2.1923 2.1956 2.2000 2.2057 2.2110 2.2180 2.2260 2.2707 2.2740 2.2885 2.3407 2.3598 2.3873 2.4739 2.5232 2.5330 2.5478 2.5652 2.5752 2.5808 2.5856 2.5871 2.5955 2.5995 2.6031 2.6090 2.6131 2.6275 2.6292 2.6487 2.6511 2.6989 2.7224 2.7230 2.7334 2.7367 2.7401 2.7536 2.8245 2.8398 2.8629 2.8670 2.8709 2.8756 2.8852 2.8868 2.8871 2.8902 3.0217 3.0496 3.0603 3.1027 3.1785 3.1959 3.2610 3.2671 3.2851 3.3212 3.4900 3.7372 3.7539 3.7645 3.8272 3.9758 3.9800 3.9836 3.9980 4.2584 4.2689 4.2956 4.3406 4.4583 5.0077 5.3937 5.4089 5.6287 5.6612 5.7152 5.8539 5.9940 6.4739 6.6980 6.7819 6.9515 7.0092 7.0368 7.1131 7.1681 7.2494 7.2830 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -19.0160 -13.8065 -7.9463 -7.4475 -6.2059 -5.9797 -5.2027 -5.1417 -4.2493 -3.9367 -3.4523 -3.3805 -3.3177 -2.9460 -2.6804 -2.6747 -2.6637 -2.6368 -2.3721 -2.2813 -2.2691 -2.2591 -1.8828 -1.8768 -1.8523 -1.8374 -1.8283 -1.7115 -1.6349 -1.6243 -1.6055 -1.5877 -1.4634 -1.4475 -1.2795 -1.1828 -1.1705 -1.1541 -1.1450 -1.1196 -1.0515 -1.0386 -1.0101 -1.0041 -0.9968 -0.9717 -0.9437 -0.8296 -0.8020 -0.7565 -0.7479 -0.7384 -0.7119 -0.7090 -0.7028 -0.6960 -0.6871 -0.6604 -0.6285 -0.6184 -0.6089 -0.5878 -0.5246 -0.5077 -0.4183 -0.3968 -0.3087 -0.2839 -0.2720 -0.2634 -0.2507 -0.2190 -0.2142 -0.1910 -0.1751 -0.1630 -0.1591 -0.1541 -0.1159 -0.0507 0.0561 0.0820 0.0899 0.1100 0.1184 0.1231 0.1419 0.1556 0.1951 0.2032 0.2140 0.2250 0.2452 0.2483 0.2525 0.2624 0.3326 0.3394 0.3773 0.3982 0.4934 0.5065 0.5184 0.5244 0.5348 0.5462 0.5577 0.5651 0.5795 0.5857 0.6007 0.6066 0.6293 0.6819 0.6869 0.7048 0.7094 0.7142 0.7584 0.7685 0.7955 0.8044 0.8070 0.8136 0.8350 0.8536 0.8611 0.8817 0.8951 0.9105 0.9830 1.0008 1.0100 1.0248 1.0395 1.0455 1.0619 1.0884 1.1497 1.1578 1.1622 1.1822 1.1996 1.2100 1.2182 1.2291 1.2472 1.2511 1.2600 1.2686 1.2823 1.2992 1.3226 1.3352 1.3457 1.3916 1.4104 1.4180 1.4273 1.4311 1.4467 1.4743 1.4764 1.4922 1.4990 1.5156 1.5607 1.5760 1.5893 1.6028 1.6176 1.6191 1.6417 1.6484 1.6858 1.6940 1.7147 1.7605 1.7662 1.7725 1.7813 1.8059 1.8354 1.8524 1.8771 1.8794 1.9002 1.9119 1.9287 1.9436 1.9539 1.9686 1.9957 2.0179 2.0311 2.0692 2.0698 2.0777 2.0845 2.1065 2.1265 2.1341 2.1442 2.1736 2.1829 2.1906 2.1997 2.2147 2.2373 2.2446 2.2570 2.2612 2.2688 2.2718 2.2796 2.2838 2.3059 2.3280 2.3535 2.3904 2.4110 2.4184 2.4244 2.4314 2.4374 2.4564 2.4654 2.4721 2.4784 2.4863 2.4918 2.5038 2.5087 2.5189 2.5320 2.5475 2.5745 2.5928 2.6014 2.6183 2.6255 2.6346 2.6471 2.6514 2.6545 2.6603 2.6680 2.6945 2.7029 2.7322 2.7366 2.7488 2.7577 2.8084 2.8665 2.8830 2.8887 2.9293 2.9800 2.9883 3.0018 3.0107 3.0181 3.1006 3.1226 3.1370 3.1928 3.2322 3.3321 3.5439 3.8769 3.9316 4.0381 4.1585 4.2098 4.2412 4.3799 4.6741 4.9332 5.0621 5.1325 5.4195 5.4413 5.5072 5.5181 5.6137 5.6816 5.8372 6.0988 6.1756 6.2944 6.3986 6.8275 6.8856 6.9464 7.0321 7.2114 7.2792 7.3183 7.3410 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -19.0159 -13.8072 -7.9472 -7.4475 -6.0181 -5.8009 -4.8873 -4.8315 -4.8234 -3.9955 -3.9646 -3.9328 -3.6948 -3.3346 -3.1697 -2.8243 -2.7259 -2.3385 -2.1504 -2.0658 -2.0571 -1.6678 -1.6531 -1.6389 -1.6357 -1.6265 -1.5764 -1.5628 -1.5496 -1.5229 -1.5158 -1.4510 -1.4274 -1.3921 -1.1613 -1.1567 -1.1458 -1.1273 -1.1149 -1.1106 -1.0938 -1.0226 -1.0000 -0.9622 -0.9463 -0.9362 -0.9095 -0.8997 -0.8984 -0.8896 -0.8799 -0.8616 -0.7732 -0.7726 -0.7521 -0.7269 -0.7143 -0.7037 -0.6992 -0.6225 -0.5969 -0.5769 -0.5716 -0.5626 -0.5189 -0.5147 -0.4749 -0.4294 -0.3713 -0.3675 -0.2502 -0.2392 -0.2289 -0.2120 -0.2025 -0.1793 -0.1562 -0.1486 -0.1024 -0.0793 -0.0564 -0.0147 -0.0104 0.0012 0.0402 0.0809 0.1402 0.1491 0.1946 0.1992 0.2281 0.2378 0.2836 0.2844 0.3477 0.3951 0.4188 0.4277 0.4340 0.4505 0.4659 0.4678 0.4799 0.4898 0.5192 0.5733 0.5757 0.5807 0.5873 0.6069 0.6104 0.6173 0.6244 0.6276 0.6597 0.6822 0.7215 0.7922 0.8029 0.8157 0.8193 0.8351 0.8592 0.8634 0.8762 0.8954 0.9041 0.9112 0.9174 0.9312 0.9781 0.9865 1.0149 1.0230 1.0257 1.0402 1.0554 1.0596 1.0631 1.0842 1.1003 1.1539 1.1834 1.1893 1.1958 1.2072 1.2096 1.2212 1.2256 1.2381 1.2482 1.2693 1.2806 1.3175 1.3224 1.3284 1.3388 1.3525 1.4436 1.4473 1.4749 1.4853 1.4933 1.5178 1.5280 1.5293 1.5356 1.5465 1.5569 1.5797 1.5803 1.6258 1.6398 1.6482 1.6612 1.6700 1.6985 1.7179 1.7272 1.7298 1.7344 1.7815 1.7894 1.7923 1.8098 1.8107 1.8303 1.8923 1.9233 1.9371 1.9438 1.9500 1.9660 1.9777 1.9896 1.9927 2.0090 2.0181 2.0259 2.0387 2.0624 2.0824 2.1089 2.1247 2.1300 2.1539 2.1659 2.1757 2.2072 2.2197 2.2294 2.2306 2.2375 2.2431 2.2688 2.2736 2.2841 2.2859 2.3088 2.3296 2.3350 2.3717 2.3765 2.3963 2.4461 2.4579 2.4767 2.4984 2.5237 2.5448 2.5523 2.5645 2.5697 2.5781 2.5911 2.6016 2.6034 2.6095 2.6175 2.6217 2.6421 2.6865 2.6973 2.7027 2.7123 2.7234 2.7273 2.7297 2.7376 2.7467 2.7505 2.7618 2.7738 2.7786 2.7911 2.8084 2.8155 2.8576 2.8669 2.8809 3.0884 3.1198 3.1964 3.2233 3.2637 3.4811 3.7969 3.8446 4.2354 4.2494 4.3055 4.3697 4.4983 4.5268 4.6168 4.7237 4.7342 4.7571 4.7722 4.8962 4.9243 4.9641 5.3264 5.6259 5.7243 5.9575 5.9837 6.0049 6.0336 6.2123 6.3284 6.4025 6.4195 6.4594 6.6300 6.6861 6.8681 6.9495 7.1179 7.1823 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -19.0159 -13.8073 -7.9452 -7.4480 -6.2017 -5.9713 -5.2039 -5.1457 -4.2556 -3.9414 -3.4415 -3.3796 -3.3278 -2.9401 -2.6817 -2.6760 -2.6605 -2.6394 -2.3722 -2.2797 -2.2701 -2.2589 -1.8818 -1.8777 -1.8477 -1.8383 -1.8300 -1.7135 -1.6400 -1.6257 -1.6037 -1.5862 -1.4623 -1.4480 -1.2782 -1.1792 -1.1734 -1.1538 -1.1435 -1.1195 -1.0534 -1.0389 -1.0103 -1.0037 -0.9918 -0.9722 -0.9448 -0.8289 -0.8021 -0.7580 -0.7479 -0.7396 -0.7126 -0.7065 -0.7043 -0.6929 -0.6798 -0.6654 -0.6279 -0.6221 -0.6040 -0.5858 -0.5263 -0.5116 -0.4193 -0.3969 -0.3065 -0.2832 -0.2748 -0.2658 -0.2499 -0.2196 -0.2143 -0.1900 -0.1738 -0.1655 -0.1614 -0.1544 -0.1147 -0.0488 0.0592 0.0810 0.0909 0.1094 0.1180 0.1230 0.1410 0.1570 0.1945 0.2015 0.2145 0.2260 0.2472 0.2503 0.2539 0.2618 0.3329 0.3393 0.3749 0.4016 0.4842 0.5079 0.5166 0.5204 0.5413 0.5455 0.5532 0.5593 0.5874 0.5909 0.5964 0.6040 0.6482 0.6644 0.6828 0.6995 0.7069 0.7125 0.7615 0.7713 0.7991 0.8019 0.8076 0.8139 0.8396 0.8490 0.8623 0.8846 0.8896 0.9075 0.9869 0.9961 1.0092 1.0243 1.0278 1.0457 1.0787 1.0895 1.1473 1.1621 1.1679 1.1870 1.2063 1.2121 1.2176 1.2283 1.2406 1.2480 1.2539 1.2666 1.2817 1.2938 1.3202 1.3304 1.3488 1.3974 1.4108 1.4174 1.4251 1.4313 1.4439 1.4732 1.4769 1.4843 1.5016 1.5133 1.5584 1.5774 1.5871 1.6051 1.6177 1.6207 1.6372 1.6578 1.6784 1.6946 1.7101 1.7542 1.7626 1.7780 1.7838 1.8106 1.8218 1.8536 1.8771 1.8865 1.9054 1.9086 1.9229 1.9424 1.9499 1.9719 1.9909 2.0240 2.0373 2.0657 2.0705 2.0735 2.0851 2.1032 2.1294 2.1360 2.1513 2.1716 2.1796 2.1894 2.1958 2.2149 2.2363 2.2502 2.2536 2.2593 2.2689 2.2727 2.2797 2.2834 2.3025 2.3315 2.3530 2.3896 2.4122 2.4193 2.4269 2.4299 2.4379 2.4557 2.4633 2.4703 2.4813 2.4857 2.4952 2.5057 2.5087 2.5178 2.5324 2.5481 2.5782 2.5845 2.6056 2.6207 2.6295 2.6343 2.6438 2.6518 2.6546 2.6589 2.6671 2.6945 2.6951 2.7330 2.7375 2.7508 2.7583 2.7975 2.8718 2.8780 2.8893 2.9304 2.9774 2.9877 3.0038 3.0109 3.0239 3.0937 3.1220 3.1348 3.1826 3.2370 3.3494 3.5393 3.8851 3.9320 4.0366 4.1358 4.1838 4.2443 4.3973 4.6615 4.9569 5.0715 5.1145 5.3696 5.4400 5.5064 5.5176 5.6107 5.7367 5.8670 6.0918 6.2019 6.2985 6.4018 6.8093 6.8502 6.9804 7.0145 7.2167 7.2945 7.3552 7.4219 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -19.0159 -13.8072 -7.9471 -7.4475 -6.0200 -5.7986 -4.8852 -4.8319 -4.8244 -4.0063 -3.9599 -3.9321 -3.6820 -3.3459 -3.1787 -2.8135 -2.7162 -2.3470 -2.1570 -2.0642 -2.0610 -1.6542 -1.6507 -1.6389 -1.6347 -1.6220 -1.5771 -1.5661 -1.5619 -1.5241 -1.5194 -1.4517 -1.4272 -1.3929 -1.1588 -1.1572 -1.1426 -1.1259 -1.1202 -1.1125 -1.0369 -1.0286 -0.9964 -0.9664 -0.9567 -0.9345 -0.9212 -0.8998 -0.8975 -0.8898 -0.8753 -0.8714 -0.7781 -0.7726 -0.7550 -0.7442 -0.7063 -0.7037 -0.6973 -0.6338 -0.5939 -0.5758 -0.5722 -0.5622 -0.5185 -0.5142 -0.4576 -0.4305 -0.3795 -0.3661 -0.2604 -0.2488 -0.2289 -0.2092 -0.2036 -0.1648 -0.1568 -0.1361 -0.1037 -0.0785 -0.0451 -0.0176 -0.0115 0.0004 0.0403 0.0529 0.1413 0.1444 0.1882 0.2026 0.2298 0.2354 0.2835 0.2842 0.3555 0.3924 0.4206 0.4269 0.4348 0.4488 0.4643 0.4680 0.4858 0.4904 0.5159 0.5643 0.5761 0.5843 0.5880 0.6098 0.6161 0.6168 0.6227 0.6350 0.6585 0.6769 0.7228 0.7789 0.8067 0.8133 0.8169 0.8414 0.8560 0.8644 0.8747 0.8949 0.9036 0.9087 0.9204 0.9452 0.9829 1.0034 1.0159 1.0226 1.0307 1.0483 1.0583 1.0598 1.0666 1.0821 1.1024 1.1518 1.1781 1.1850 1.1869 1.1992 1.2024 1.2128 1.2286 1.2382 1.2491 1.2591 1.2887 1.3062 1.3266 1.3319 1.3464 1.3564 1.4361 1.4576 1.4712 1.4779 1.4968 1.5218 1.5305 1.5328 1.5391 1.5440 1.5699 1.5794 1.5833 1.6291 1.6345 1.6507 1.6606 1.6654 1.7094 1.7154 1.7271 1.7294 1.7371 1.7818 1.7914 1.7962 1.8058 1.8092 1.8239 1.8856 1.9258 1.9381 1.9425 1.9523 1.9605 1.9773 1.9907 1.9932 2.0067 2.0113 2.0277 2.0393 2.0530 2.0816 2.1093 2.1205 2.1344 2.1551 2.1698 2.1911 2.2097 2.2236 2.2261 2.2289 2.2360 2.2461 2.2531 2.2761 2.2838 2.2905 2.3108 2.3215 2.3325 2.3696 2.3833 2.3862 2.4511 2.4583 2.4771 2.5069 2.5314 2.5442 2.5509 2.5675 2.5752 2.5800 2.5881 2.6016 2.6040 2.6060 2.6174 2.6204 2.6427 2.6846 2.6900 2.7022 2.7119 2.7215 2.7280 2.7308 2.7366 2.7449 2.7555 2.7602 2.7734 2.7812 2.7883 2.7972 2.8141 2.8581 2.8673 2.8698 3.0941 3.1175 3.2122 3.2216 3.2526 3.4533 3.7889 3.8321 4.2388 4.2477 4.2998 4.4077 4.4995 4.5242 4.6041 4.7035 4.7283 4.7570 4.7708 4.8871 4.9302 5.0187 5.3509 5.6750 5.7903 5.9509 5.9816 5.9944 6.0598 6.2055 6.2955 6.4000 6.4139 6.4312 6.5605 6.6671 6.8576 6.8892 7.1272 7.2330 the Fermi energy is 2.5375 ev ! total energy = -4875.89195895 Ry Harris-Foulkes estimate = -4875.89195895 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -71017.85829121 Ry hartree contribution = 36049.48367359 Ry xc contribution = -2022.16873801 Ry ewald contribution = 32116.97220440 Ry Dispersion Correction = -2.25877132 Ry smearing contrib. (-TS) = -0.06203639 Ry total magnetization = 29.96 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell convergence has been achieved in 64 iterations negative rho (up, down): 6.225E-04 4.847E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004592 0.00030856 0.00790598 atom 2 type 1 force = -0.00013095 -0.00009028 0.00786583 atom 3 type 1 force = -0.00001449 -0.00006259 0.00599190 atom 4 type 1 force = 0.00012825 -0.00010452 0.00675501 atom 5 type 1 force = 0.00271416 -0.00148183 -0.01763453 atom 6 type 1 force = 0.00371142 0.00014894 -0.01730353 atom 7 type 1 force = 0.00025436 -0.00089144 0.00111533 atom 8 type 1 force = 0.00040220 -0.00089139 0.00027187 atom 9 type 1 force = -0.00087901 -0.00394271 0.00270250 atom 10 type 1 force = 0.00127111 0.00498589 0.00322240 atom 11 type 1 force = -0.00443574 0.00375850 -0.00001553 atom 12 type 1 force = -0.00477350 0.00146916 0.00719147 atom 13 type 1 force = -0.00001015 -0.00016562 0.00786249 atom 14 type 1 force = 0.00022385 -0.00002132 0.00786538 atom 15 type 1 force = 0.00017302 0.00005274 0.00638551 atom 16 type 1 force = 0.00027351 0.00006130 0.00584639 atom 17 type 1 force = 0.00115385 -0.00010117 -0.01608264 atom 18 type 1 force = 0.00098253 -0.00038653 -0.01704351 atom 19 type 1 force = 0.00290899 -0.00176130 0.00184003 atom 20 type 1 force = 0.00363501 0.00280030 0.00338176 atom 21 type 1 force = 0.00172332 0.00332470 0.00537035 atom 22 type 1 force = 0.00414480 -0.00078872 -0.00067904 atom 23 type 1 force = 0.00155248 -0.00095817 -0.00202241 atom 24 type 1 force = 0.00295156 -0.00208166 -0.00015661 atom 25 type 1 force = -0.00002683 -0.00011214 0.00793188 atom 26 type 1 force = 0.00039845 -0.00016980 0.00778084 atom 27 type 1 force = 0.00030143 0.00016066 0.00598889 atom 28 type 1 force = 0.00001617 -0.00005383 0.00598249 atom 29 type 1 force = 0.00197682 -0.00004943 -0.01640281 atom 30 type 1 force = 0.00225555 0.00025685 -0.01640863 atom 31 type 1 force = 0.00201423 0.00178443 0.00075734 atom 32 type 1 force = -0.00166410 -0.00039161 0.00190575 atom 33 type 1 force = -0.00100826 -0.00107621 -0.00145467 atom 34 type 1 force = -0.00606158 0.00137426 0.00443920 atom 35 type 1 force = 0.00110119 0.00361016 0.00084982 atom 36 type 1 force = -0.00167600 0.00041765 -0.00312152 atom 37 type 1 force = -0.00006991 0.00025418 0.00779157 atom 38 type 1 force = -0.00007027 -0.00004281 0.00782019 atom 39 type 1 force = 0.00006778 -0.00010778 0.00590501 atom 40 type 1 force = -0.00011507 -0.00006120 0.00634714 atom 41 type 1 force = 0.00210894 -0.00051929 -0.01713899 atom 42 type 1 force = 0.00121131 -0.00195394 -0.01622470 atom 43 type 1 force = 0.00089255 0.00032841 0.00325021 atom 44 type 1 force = 0.00147859 -0.00003449 0.00172454 atom 45 type 1 force = 0.00052651 -0.00063125 -0.00083692 atom 46 type 1 force = 0.00023291 0.00176122 -0.00147643 atom 47 type 1 force = -0.00197283 0.00240248 0.00316316 atom 48 type 1 force = -0.00029661 0.00110854 -0.00060067 atom 49 type 2 force = 0.00769116 0.01464748 0.00103229 atom 50 type 2 force = -0.01019297 0.00840028 -0.00639811 atom 51 type 3 force = -0.01108726 -0.02184489 -0.01497457 atom 52 type 3 force = -0.00321248 -0.00275105 0.00232883 atom 53 type 3 force = 0.00226432 -0.00107451 0.01137787 atom 54 type 3 force = -0.00499841 -0.00881325 -0.00197543 Total force = 0.045085 Total SCF correction = 0.000078 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.225E-04 4.847E-04 total stress (Ry/bohr**3) (kbar) P= -26.84 -0.00024177 -0.00000470 -0.00003157 -35.57 -0.69 -4.64 -0.00000470 -0.00024589 -0.00000300 -0.69 -36.17 -0.44 -0.00003157 -0.00000300 -0.00005967 -4.64 -0.44 -8.78 number of scf cycles = 12 number of bfgs steps = 11 energy old = -4875.8878276176 Ry energy new = -4875.8919589504 Ry CASE: energy _new < energy _old new trust radius = 0.0717676046 bohr new conv_thr = 0.0000000022 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.785187782 3.519524131 5.193750235 Ni 3.545257850 1.762735147 5.196071396 Ni 3.557011321 3.520679994 6.892235856 Ni 1.828405719 1.746096065 6.910367056 Ni 1.819305735 3.504107694 8.605153810 Ni 3.661403774 1.741996374 8.674508053 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.778912097 7.034094148 5.187915275 Ni 3.525544611 5.270732670 5.184615603 Ni 3.559907859 7.051196430 6.901343703 Ni 1.795823703 5.274218806 6.907392847 Ni 1.808424689 7.047235834 8.594776757 Ni 3.557998436 5.296739312 8.574938282 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.300975842 3.510394112 5.191617462 Ni 7.073574928 1.757984743 5.184104175 Ni 7.103331390 3.506523049 6.895561647 Ni 5.342761565 1.742433493 6.876301439 Ni 5.368016658 3.549203629 8.504769624 Ni 7.085323169 1.745091836 8.581302967 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.297227829 7.028691651 5.183541045 Ni 7.052975865 5.273971011 5.191876931 Ni 7.088053726 7.028044846 6.897193272 Ni 5.312744212 5.273213608 6.881613887 Ni 5.357755411 6.989911381 8.559255278 Ni 7.096249742 5.258694386 8.584928819 N 4.299817625 2.584879217 10.497668648 N 3.153892669 3.215106177 11.113914726 H 5.040158183 3.351018171 10.469036593 H 4.726060469 1.825245247 11.051765274 H 3.419825368 3.695503866 11.974811289 H 2.441813948 2.516403411 11.299109938 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001075 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001075 negative rho (up, down): 6.368E-04 5.071E-04 total cpu time spent up to now is 9545.6 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.9 negative rho (up, down): 7.009E-04 5.539E-04 total cpu time spent up to now is 9569.2 secs total energy = -4875.88559968 Ry Harris-Foulkes estimate = -4875.89475526 Ry estimated scf accuracy < 0.02747143 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 6.6 negative rho (up, down): 7.105E-04 7.718E-04 total cpu time spent up to now is 9584.0 secs total energy = -4875.77902203 Ry Harris-Foulkes estimate = -4876.02098293 Ry estimated scf accuracy < 22.65894986 Ry total magnetization = 29.48 Bohr mag/cell absolute magnetization = 34.35 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 8.1 negative rho (up, down): 7.427E-04 7.858E-04 total cpu time spent up to now is 9599.1 secs total energy = -4875.87195343 Ry Harris-Foulkes estimate = -4875.91609379 Ry estimated scf accuracy < 2.73525173 Ry total magnetization = 29.71 Bohr mag/cell absolute magnetization = 34.59 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 5.6 negative rho (up, down): 7.784E-04 7.799E-04 total cpu time spent up to now is 9612.2 secs total energy = -4875.89241872 Ry Harris-Foulkes estimate = -4875.89576631 Ry estimated scf accuracy < 0.09179344 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 1.0 negative rho (up, down): 7.850E-04 7.627E-04 total cpu time spent up to now is 9619.3 secs total energy = -4875.89397456 Ry Harris-Foulkes estimate = -4875.89425424 Ry estimated scf accuracy < 0.00359685 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.28E-07, avg # of iterations = 1.0 negative rho (up, down): 6.641E-04 5.820E-04 total cpu time spent up to now is 9626.6 secs total energy = -4875.89398420 Ry Harris-Foulkes estimate = -4875.89427663 Ry estimated scf accuracy < 0.00390218 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.28E-07, avg # of iterations = 2.0 negative rho (up, down): 6.462E-04 5.418E-04 total cpu time spent up to now is 9634.4 secs total energy = -4875.89398439 Ry Harris-Foulkes estimate = -4875.89432939 Ry estimated scf accuracy < 0.00691720 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.28E-07, avg # of iterations = 1.0 negative rho (up, down): 6.432E-04 5.262E-04 total cpu time spent up to now is 9641.7 secs total energy = -4875.89413332 Ry Harris-Foulkes estimate = -4875.89419237 Ry estimated scf accuracy < 0.00192934 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 5.043E-04 total cpu time spent up to now is 9648.9 secs total energy = -4875.89414550 Ry Harris-Foulkes estimate = -4875.89419251 Ry estimated scf accuracy < 0.00121891 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 1.0 negative rho (up, down): 6.296E-04 4.982E-04 total cpu time spent up to now is 9656.1 secs total energy = -4875.89416199 Ry Harris-Foulkes estimate = -4875.89420370 Ry estimated scf accuracy < 0.00071820 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 1.0 negative rho (up, down): 6.279E-04 4.937E-04 total cpu time spent up to now is 9663.3 secs total energy = -4875.89418382 Ry Harris-Foulkes estimate = -4875.89418975 Ry estimated scf accuracy < 0.00012478 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 1.6 negative rho (up, down): 6.269E-04 4.909E-04 total cpu time spent up to now is 9670.9 secs total energy = -4875.89417944 Ry Harris-Foulkes estimate = -4875.89420012 Ry estimated scf accuracy < 0.00039853 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.281E-04 4.912E-04 total cpu time spent up to now is 9678.1 secs total energy = -4875.89416342 Ry Harris-Foulkes estimate = -4875.89421901 Ry estimated scf accuracy < 0.00615228 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.278E-04 4.904E-04 total cpu time spent up to now is 9685.4 secs total energy = -4875.89419060 Ry Harris-Foulkes estimate = -4875.89419394 Ry estimated scf accuracy < 0.00009379 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.864E-04 total cpu time spent up to now is 9692.6 secs total energy = -4875.89419335 Ry Harris-Foulkes estimate = -4875.89419579 Ry estimated scf accuracy < 0.00010298 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.860E-04 total cpu time spent up to now is 9699.7 secs total energy = -4875.89419451 Ry Harris-Foulkes estimate = -4875.89419835 Ry estimated scf accuracy < 0.00010268 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.860E-04 total cpu time spent up to now is 9706.8 secs total energy = -4875.89419466 Ry Harris-Foulkes estimate = -4875.89419777 Ry estimated scf accuracy < 0.00004427 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.96E-09, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.858E-04 total cpu time spent up to now is 9713.9 secs total energy = -4875.89419375 Ry Harris-Foulkes estimate = -4875.89419956 Ry estimated scf accuracy < 0.00014539 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.96E-09, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9721.0 secs total energy = -4875.89419573 Ry Harris-Foulkes estimate = -4875.89419831 Ry estimated scf accuracy < 0.00004268 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.64E-09, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.856E-04 total cpu time spent up to now is 9728.1 secs total energy = -4875.89419613 Ry Harris-Foulkes estimate = -4875.89419782 Ry estimated scf accuracy < 0.00002788 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.856E-04 total cpu time spent up to now is 9735.2 secs total energy = -4875.89419619 Ry Harris-Foulkes estimate = -4875.89419811 Ry estimated scf accuracy < 0.00004738 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9742.4 secs total energy = -4875.89419696 Ry Harris-Foulkes estimate = -4875.89419765 Ry estimated scf accuracy < 0.00001077 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.856E-04 total cpu time spent up to now is 9749.6 secs total energy = -4875.89419585 Ry Harris-Foulkes estimate = -4875.89419833 Ry estimated scf accuracy < 0.00023509 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9756.8 secs total energy = -4875.89419675 Ry Harris-Foulkes estimate = -4875.89419768 Ry estimated scf accuracy < 0.00003817 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.855E-04 total cpu time spent up to now is 9764.0 secs total energy = -4875.89419693 Ry Harris-Foulkes estimate = -4875.89419758 Ry estimated scf accuracy < 0.00000959 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.855E-04 total cpu time spent up to now is 9771.1 secs total energy = -4875.89419709 Ry Harris-Foulkes estimate = -4875.89419742 Ry estimated scf accuracy < 0.00000830 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9778.2 secs total energy = -4875.89419726 Ry Harris-Foulkes estimate = -4875.89419736 Ry estimated scf accuracy < 0.00000382 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9785.3 secs total energy = -4875.89419723 Ry Harris-Foulkes estimate = -4875.89419746 Ry estimated scf accuracy < 0.00000463 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9792.4 secs total energy = -4875.89419727 Ry Harris-Foulkes estimate = -4875.89419741 Ry estimated scf accuracy < 0.00000257 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9799.6 secs total energy = -4875.89419731 Ry Harris-Foulkes estimate = -4875.89419741 Ry estimated scf accuracy < 0.00000375 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9806.7 secs total energy = -4875.89419730 Ry Harris-Foulkes estimate = -4875.89419744 Ry estimated scf accuracy < 0.00000267 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9814.0 secs total energy = -4875.89419729 Ry Harris-Foulkes estimate = -4875.89419742 Ry estimated scf accuracy < 0.00000169 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9821.1 secs total energy = -4875.89419711 Ry Harris-Foulkes estimate = -4875.89419762 Ry estimated scf accuracy < 0.00005672 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9828.3 secs total energy = -4875.89419734 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000682 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9835.5 secs total energy = -4875.89419739 Ry Harris-Foulkes estimate = -4875.89419745 Ry estimated scf accuracy < 0.00000101 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9842.6 secs total energy = -4875.89419736 Ry Harris-Foulkes estimate = -4875.89419745 Ry estimated scf accuracy < 0.00000235 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.855E-04 total cpu time spent up to now is 9849.7 secs total energy = -4875.89419739 Ry Harris-Foulkes estimate = -4875.89419745 Ry estimated scf accuracy < 0.00000208 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9856.9 secs total energy = -4875.89419742 Ry Harris-Foulkes estimate = -4875.89419744 Ry estimated scf accuracy < 0.00000055 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9864.0 secs total energy = -4875.89419742 Ry Harris-Foulkes estimate = -4875.89419744 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9871.2 secs total energy = -4875.89419744 Ry Harris-Foulkes estimate = -4875.89419745 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.84E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9878.4 secs total energy = -4875.89419745 Ry Harris-Foulkes estimate = -4875.89419746 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9885.6 secs total energy = -4875.89419746 Ry Harris-Foulkes estimate = -4875.89419746 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9892.7 secs total energy = -4875.89419745 Ry Harris-Foulkes estimate = -4875.89419748 Ry estimated scf accuracy < 0.00000235 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9899.8 secs total energy = -4875.89419744 Ry Harris-Foulkes estimate = -4875.89419748 Ry estimated scf accuracy < 0.00000181 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9907.0 secs total energy = -4875.89419746 Ry Harris-Foulkes estimate = -4875.89419747 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9914.2 secs total energy = -4875.89419746 Ry Harris-Foulkes estimate = -4875.89419747 Ry estimated scf accuracy < 0.00000053 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9921.3 secs total energy = -4875.89419746 Ry Harris-Foulkes estimate = -4875.89419748 Ry estimated scf accuracy < 0.00000073 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9928.4 secs total energy = -4875.89419747 Ry Harris-Foulkes estimate = -4875.89419748 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9935.5 secs total energy = -4875.89419747 Ry Harris-Foulkes estimate = -4875.89419748 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9942.7 secs total energy = -4875.89419747 Ry Harris-Foulkes estimate = -4875.89419748 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9949.8 secs total energy = -4875.89419747 Ry Harris-Foulkes estimate = -4875.89419748 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9957.0 secs total energy = -4875.89419748 Ry Harris-Foulkes estimate = -4875.89419748 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9964.1 secs total energy = -4875.89419748 Ry Harris-Foulkes estimate = -4875.89419748 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9971.2 secs total energy = -4875.89419748 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9978.4 secs total energy = -4875.89419748 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9985.6 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9992.7 secs total energy = -4875.89419748 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 9999.8 secs total energy = -4875.89419748 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10006.9 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10014.1 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10021.2 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10028.4 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10035.6 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10042.8 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10050.0 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10057.1 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10064.3 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10071.4 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10078.6 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10085.7 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10092.9 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10100.1 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10107.3 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419749 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10114.4 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10121.5 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10129.0 secs total energy = -4875.89419749 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.56E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10136.1 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.56E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10143.1 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 9.0E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10150.3 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 8.2E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10157.4 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 9.5E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10164.5 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10171.7 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10178.8 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 84 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10185.9 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 85 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10193.1 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 86 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10200.2 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 9.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 87 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10207.3 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 88 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10214.4 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 7.1E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 89 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10221.6 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 8.6E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 90 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10228.7 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 7.1E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 91 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10235.9 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 92 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10243.0 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 9.0E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 93 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10250.2 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 94 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10257.4 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 95 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10264.7 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 7.9E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 96 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10271.8 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 97 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10279.0 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 9.1E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 98 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10286.1 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 99 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.41E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10293.2 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #100 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 2 charge: 7.3480 magn: 0.7192 constr: 0.0000 atom: 3 charge: 7.3376 magn: 0.6514 constr: 0.0000 atom: 4 charge: 7.3377 magn: 0.6522 constr: 0.0000 atom: 5 charge: 7.3440 magn: 0.6122 constr: 0.0000 atom: 6 charge: 7.3439 magn: 0.6195 constr: 0.0000 atom: 7 charge: 7.3275 magn: 0.6124 constr: 0.0000 atom: 8 charge: 7.3252 magn: 0.6151 constr: 0.0000 atom: 9 charge: 7.2328 magn: 0.6383 constr: 0.0000 atom: 10 charge: 7.2513 magn: 0.6295 constr: 0.0000 atom: 11 charge: 6.9863 magn: 0.6705 constr: 0.0000 atom: 12 charge: 7.1625 magn: 0.6034 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7189 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7163 constr: 0.0000 atom: 15 charge: 7.3376 magn: 0.6495 constr: 0.0000 atom: 16 charge: 7.3378 magn: 0.6464 constr: 0.0000 atom: 17 charge: 7.3436 magn: 0.6195 constr: 0.0000 atom: 18 charge: 7.3441 magn: 0.6083 constr: 0.0000 atom: 19 charge: 7.3243 magn: 0.6182 constr: 0.0000 atom: 20 charge: 7.3219 magn: 0.6139 constr: 0.0000 atom: 21 charge: 7.2685 magn: 0.6197 constr: 0.0000 atom: 22 charge: 7.2819 magn: 0.6316 constr: 0.0000 atom: 23 charge: 7.2380 magn: 0.6973 constr: 0.0000 atom: 24 charge: 7.2333 magn: 0.6863 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7216 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7189 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6538 constr: 0.0000 atom: 28 charge: 7.3378 magn: 0.6451 constr: 0.0000 atom: 29 charge: 7.3439 magn: 0.6143 constr: 0.0000 atom: 30 charge: 7.3436 magn: 0.6184 constr: 0.0000 atom: 31 charge: 7.3244 magn: 0.6057 constr: 0.0000 atom: 32 charge: 7.3198 magn: 0.6201 constr: 0.0000 atom: 33 charge: 7.2851 magn: 0.6393 constr: 0.0000 atom: 34 charge: 7.2437 magn: 0.6357 constr: 0.0000 atom: 35 charge: 7.1961 magn: 0.6098 constr: 0.0000 atom: 36 charge: 7.2618 magn: 0.6848 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7213 constr: 0.0000 atom: 39 charge: 7.3377 magn: 0.6498 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6462 constr: 0.0000 atom: 41 charge: 7.3439 magn: 0.6150 constr: 0.0000 atom: 42 charge: 7.3438 magn: 0.6132 constr: 0.0000 atom: 43 charge: 7.3226 magn: 0.6104 constr: 0.0000 atom: 44 charge: 7.3283 magn: 0.6221 constr: 0.0000 atom: 45 charge: 7.2978 magn: 0.6330 constr: 0.0000 atom: 46 charge: 7.2860 magn: 0.6298 constr: 0.0000 atom: 47 charge: 7.2088 magn: 0.6898 constr: 0.0000 atom: 48 charge: 7.2246 magn: 0.6961 constr: 0.0000 atom: 49 charge: 0.9263 magn: 0.0027 constr: 0.0000 atom: 50 charge: 1.1144 magn: -0.0005 constr: 0.0000 atom: 51 charge: 0.2173 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.3252 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.5048 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4409 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 10300.4 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #101 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10307.5 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #102 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10314.7 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #103 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10321.9 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #104 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10329.0 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 5.6E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #105 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10336.2 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #106 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10343.3 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #107 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10350.4 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #108 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10357.6 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #109 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 total cpu time spent up to now is 10364.7 secs total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration #110 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.856E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 2 charge: 7.3480 magn: 0.7192 constr: 0.0000 atom: 3 charge: 7.3376 magn: 0.6514 constr: 0.0000 atom: 4 charge: 7.3377 magn: 0.6522 constr: 0.0000 atom: 5 charge: 7.3440 magn: 0.6122 constr: 0.0000 atom: 6 charge: 7.3439 magn: 0.6195 constr: 0.0000 atom: 7 charge: 7.3275 magn: 0.6124 constr: 0.0000 atom: 8 charge: 7.3252 magn: 0.6151 constr: 0.0000 atom: 9 charge: 7.2328 magn: 0.6383 constr: 0.0000 atom: 10 charge: 7.2513 magn: 0.6295 constr: 0.0000 atom: 11 charge: 6.9863 magn: 0.6705 constr: 0.0000 atom: 12 charge: 7.1625 magn: 0.6033 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7189 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7163 constr: 0.0000 atom: 15 charge: 7.3376 magn: 0.6495 constr: 0.0000 atom: 16 charge: 7.3378 magn: 0.6464 constr: 0.0000 atom: 17 charge: 7.3436 magn: 0.6195 constr: 0.0000 atom: 18 charge: 7.3440 magn: 0.6083 constr: 0.0000 atom: 19 charge: 7.3243 magn: 0.6182 constr: 0.0000 atom: 20 charge: 7.3219 magn: 0.6139 constr: 0.0000 atom: 21 charge: 7.2685 magn: 0.6197 constr: 0.0000 atom: 22 charge: 7.2819 magn: 0.6316 constr: 0.0000 atom: 23 charge: 7.2380 magn: 0.6973 constr: 0.0000 atom: 24 charge: 7.2333 magn: 0.6863 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7216 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7189 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6538 constr: 0.0000 atom: 28 charge: 7.3378 magn: 0.6451 constr: 0.0000 atom: 29 charge: 7.3439 magn: 0.6143 constr: 0.0000 atom: 30 charge: 7.3436 magn: 0.6184 constr: 0.0000 atom: 31 charge: 7.3244 magn: 0.6057 constr: 0.0000 atom: 32 charge: 7.3198 magn: 0.6201 constr: 0.0000 atom: 33 charge: 7.2851 magn: 0.6392 constr: 0.0000 atom: 34 charge: 7.2437 magn: 0.6357 constr: 0.0000 atom: 35 charge: 7.1961 magn: 0.6098 constr: 0.0000 atom: 36 charge: 7.2618 magn: 0.6848 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7213 constr: 0.0000 atom: 39 charge: 7.3377 magn: 0.6498 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6462 constr: 0.0000 atom: 41 charge: 7.3439 magn: 0.6150 constr: 0.0000 atom: 42 charge: 7.3438 magn: 0.6132 constr: 0.0000 atom: 43 charge: 7.3226 magn: 0.6104 constr: 0.0000 atom: 44 charge: 7.3283 magn: 0.6221 constr: 0.0000 atom: 45 charge: 7.2978 magn: 0.6330 constr: 0.0000 atom: 46 charge: 7.2860 magn: 0.6298 constr: 0.0000 atom: 47 charge: 7.2088 magn: 0.6898 constr: 0.0000 atom: 48 charge: 7.2246 magn: 0.6961 constr: 0.0000 atom: 49 charge: 0.9263 magn: 0.0027 constr: 0.0000 atom: 50 charge: 1.1144 magn: -0.0005 constr: 0.0000 atom: 51 charge: 0.2173 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.3252 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.5048 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4409 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 10371.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9994 -13.8278 -7.8974 -7.4358 -6.5083 -6.0789 -5.4799 -4.1996 -3.6900 -3.6553 -3.6510 -3.6480 -3.4125 -2.8717 -2.8675 -2.8647 -2.8356 -2.6849 -2.4053 -2.4019 -2.3785 -2.3774 -2.1868 -2.1831 -2.1739 -2.1151 -2.1133 -2.0836 -2.0534 -2.0529 -1.9775 -1.9688 -1.9654 -1.9089 -1.7201 -1.7191 -1.6980 -1.6790 -1.6772 -1.5224 -1.4662 -1.4254 -1.4252 -1.3567 -1.3326 -1.3285 -1.3269 -1.3177 -1.2893 -1.2859 -1.1835 -1.1740 -1.1640 -1.1534 -1.1352 -1.1282 -0.9753 -0.8956 -0.8921 -0.8888 -0.8874 -0.8701 -0.8690 -0.8565 -0.8450 -0.8201 -0.7481 -0.7442 -0.7417 -0.7329 -0.7268 -0.7153 -0.7115 -0.7058 -0.7035 -0.6667 -0.6500 -0.6452 -0.6409 -0.6383 -0.6213 -0.6143 -0.5989 -0.5720 -0.5134 -0.5127 -0.5120 -0.5100 -0.4236 -0.3535 -0.3501 -0.3436 -0.3345 -0.3033 -0.2965 -0.2858 -0.2787 -0.1465 -0.1452 -0.1364 -0.1322 -0.1141 -0.1000 -0.0929 -0.0791 -0.0692 -0.0093 -0.0049 0.0041 0.0074 0.0105 0.0215 0.0248 0.0407 0.0601 0.0680 0.0825 0.0916 0.0944 0.1132 0.1444 0.1581 0.1626 0.2245 0.2280 0.2436 0.2474 0.2560 0.2601 0.2701 0.2883 0.3922 0.3992 0.4078 0.4232 0.4391 0.4426 0.5649 0.5852 0.6044 0.6152 0.6441 0.6692 0.6990 0.6996 0.7013 0.7018 0.7032 0.7341 0.7430 0.7554 0.7629 0.7763 0.7800 0.7843 0.7989 0.8069 0.8276 0.8581 0.8693 0.8962 0.9174 0.9182 0.9271 0.9482 0.9750 0.9802 0.9857 0.9899 1.0112 1.0150 1.0158 1.0177 1.0277 1.0414 1.0615 1.0724 1.0868 1.0899 1.0981 1.1061 1.1097 1.1142 1.1531 1.1683 1.1816 1.1828 1.1981 1.2029 1.2153 1.2231 1.2310 1.2539 1.2695 1.2742 1.2789 1.2826 1.3194 1.3718 1.3809 1.3838 1.4193 1.4342 1.4418 1.4448 1.4482 1.4512 1.4548 1.4567 1.4619 1.4671 1.5451 1.5909 1.5995 1.6117 1.6250 1.6417 1.6460 1.6521 1.6814 1.7113 1.7166 1.7577 1.7639 1.7828 1.7918 1.7941 1.7964 1.8048 1.8077 1.8106 1.8471 1.8490 1.8729 1.8834 1.9073 1.9386 1.9419 1.9458 1.9558 1.9689 1.9712 1.9735 1.9851 1.9870 1.9880 1.9981 2.0644 2.0722 2.0762 2.0802 2.0857 2.0894 2.0963 2.0986 2.1079 2.1219 2.1754 2.3513 2.3557 2.6855 2.7039 2.7088 2.7197 2.7416 2.7706 2.7799 2.8848 3.2570 3.3250 3.3365 3.3503 3.4091 3.4734 3.5083 3.5095 3.5511 3.8284 3.8413 3.8732 4.0807 4.3643 5.0012 5.3514 5.3613 5.4069 5.4194 5.4792 5.6999 5.9379 6.4944 6.6501 6.6952 6.8722 6.9449 6.9985 7.0118 7.0606 7.0840 7.1413 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9994 -13.8278 -7.8996 -7.4354 -6.1938 -6.0261 -5.1605 -5.1112 -4.2186 -3.9153 -3.4740 -3.4014 -3.3429 -2.9691 -2.7803 -2.7726 -2.7365 -2.7119 -2.4942 -2.4904 -2.4627 -2.4392 -2.2051 -2.1993 -2.1663 -2.0672 -2.0525 -2.0028 -1.9739 -1.8669 -1.8589 -1.8489 -1.8201 -1.8017 -1.6491 -1.6087 -1.6037 -1.5767 -1.5689 -1.5339 -1.5183 -1.5019 -1.4773 -1.4085 -1.3748 -1.2951 -1.2875 -1.2814 -1.2668 -1.2596 -1.2493 -1.2469 -1.2078 -1.1824 -1.1672 -1.1545 -1.1403 -1.1316 -1.0832 -1.0743 -1.0658 -1.0558 -0.9998 -0.9886 -0.9735 -0.9098 -0.8425 -0.8275 -0.7966 -0.7494 -0.7262 -0.7003 -0.6963 -0.6943 -0.6884 -0.6831 -0.6740 -0.6650 -0.6477 -0.6119 -0.5114 -0.4964 -0.4596 -0.4503 -0.4182 -0.4129 -0.3849 -0.3755 -0.3229 -0.3133 -0.2925 -0.2902 -0.2856 -0.2761 -0.2621 -0.2524 -0.2383 -0.2275 -0.1767 -0.1497 -0.1432 -0.0835 -0.0493 -0.0443 -0.0185 -0.0151 -0.0030 0.0013 0.0063 0.0132 0.0370 0.0438 0.0632 0.1018 0.1157 0.1348 0.1388 0.1560 0.1596 0.1746 0.2165 0.2235 0.2281 0.2309 0.2342 0.2403 0.2679 0.2847 0.3225 0.3376 0.3552 0.3631 0.3786 0.3852 0.3963 0.4016 0.4167 0.4269 0.4500 0.5317 0.5413 0.5589 0.5738 0.5823 0.5931 0.5954 0.6010 0.6111 0.6219 0.6366 0.6455 0.6508 0.6824 0.6955 0.7523 0.7940 0.8065 0.8236 0.8282 0.8360 0.8438 0.8456 0.8516 0.8555 0.8586 0.8654 0.8810 0.9222 0.9733 0.9979 1.0025 1.0099 1.0497 1.0565 1.0631 1.0780 1.1203 1.1318 1.1418 1.1515 1.1664 1.1817 1.2093 1.2235 1.2328 1.2464 1.2631 1.2768 1.3271 1.3313 1.3520 1.3642 1.3656 1.3768 1.3907 1.3963 1.4074 1.4142 1.4245 1.4318 1.4524 1.4624 1.4772 1.4910 1.4945 1.5033 1.5052 1.5233 1.5265 1.5810 1.5879 1.5989 1.6106 1.6139 1.6154 1.6256 1.6318 1.6591 1.6792 1.6880 1.7051 1.7077 1.7152 1.7232 1.7582 1.7780 1.7828 1.7852 1.7886 1.7935 1.8070 1.8138 1.8183 1.8246 1.8350 1.8391 1.8520 1.8654 1.8719 1.8878 1.8908 1.8990 1.9029 1.9047 1.9080 1.9306 1.9341 1.9714 1.9757 1.9832 1.9868 1.9915 2.0195 2.0799 2.0910 2.0996 2.1297 2.1430 2.1953 2.3698 2.3759 2.4160 2.4206 2.5666 2.5740 2.6279 2.6529 2.6818 2.8471 3.0810 3.6032 3.6529 3.8116 3.8432 3.8591 3.9614 4.0978 4.3059 4.7985 4.8922 4.9331 5.1627 5.1761 5.2236 5.3228 5.4280 5.5178 5.6978 5.8805 6.0997 6.2546 6.2973 6.7326 6.7997 6.8594 6.9716 7.1098 7.1888 7.2722 7.3308 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9992 -13.8284 -7.9004 -7.4355 -6.0842 -5.7740 -4.8491 -4.8052 -4.7991 -3.9823 -3.9504 -3.9347 -3.6886 -3.3670 -3.2290 -2.8801 -2.7943 -2.5305 -2.2821 -2.2474 -2.2416 -2.0064 -1.9807 -1.9779 -1.9642 -1.9127 -1.8889 -1.8618 -1.8294 -1.7964 -1.7913 -1.7783 -1.7375 -1.6884 -1.5782 -1.5702 -1.5512 -1.5477 -1.5072 -1.5062 -1.4994 -1.4413 -1.4149 -1.4034 -1.3914 -1.3881 -1.3616 -1.3558 -1.3267 -1.3207 -1.3023 -1.3018 -1.2723 -1.2564 -1.2559 -1.2437 -1.2101 -1.1995 -1.1963 -1.1480 -1.1122 -1.1088 -0.9662 -0.9620 -0.9555 -0.9261 -0.9081 -0.8744 -0.8339 -0.8236 -0.7997 -0.7761 -0.7416 -0.7300 -0.7084 -0.7006 -0.6820 -0.6444 -0.5986 -0.5162 -0.5023 -0.4994 -0.4913 -0.4849 -0.4759 -0.4592 -0.4096 -0.4025 -0.3934 -0.3861 -0.3724 -0.3263 -0.2963 -0.2948 -0.2159 -0.1763 -0.1707 -0.1169 -0.1044 -0.0875 -0.0677 -0.0468 -0.0412 -0.0255 -0.0115 -0.0037 0.0128 0.0313 0.0390 0.0638 0.0679 0.0766 0.0812 0.0860 0.1540 0.1572 0.1767 0.1817 0.1958 0.2015 0.2109 0.2232 0.2318 0.2440 0.2495 0.2718 0.2832 0.2937 0.3041 0.3062 0.3424 0.3516 0.3581 0.3639 0.3659 0.3949 0.4166 0.4217 0.4294 0.4367 0.4983 0.5303 0.5472 0.5561 0.5721 0.5821 0.5871 0.6177 0.6312 0.6418 0.6529 0.6568 0.6592 0.6624 0.6690 0.6936 0.7179 0.7704 0.8040 0.8066 0.8517 0.8559 0.8642 0.8744 0.8849 0.8947 0.8978 0.9047 0.9121 0.9197 0.9239 0.9487 0.9908 1.0051 1.0175 1.0253 1.0637 1.0741 1.0767 1.0799 1.0866 1.1570 1.1601 1.1634 1.1726 1.1981 1.2186 1.2481 1.2577 1.2597 1.2991 1.3087 1.3111 1.3211 1.3240 1.3282 1.3310 1.3362 1.3694 1.3778 1.4076 1.4231 1.4303 1.4815 1.4871 1.4899 1.5015 1.5043 1.5171 1.5429 1.5549 1.5598 1.5643 1.5676 1.5856 1.5945 1.6050 1.6139 1.6289 1.6536 1.6706 1.6996 1.7195 1.7302 1.7441 1.7560 1.7943 1.8180 1.8202 1.8372 1.8425 1.8478 1.8510 1.8580 1.8731 1.8835 1.8860 1.8943 1.8973 1.9101 1.9329 1.9411 1.9506 1.9574 1.9665 1.9694 1.9736 1.9773 1.9824 1.9935 1.9971 2.0008 2.0037 2.0124 2.0177 2.0410 2.0782 2.0875 2.0915 2.1385 2.5822 2.6194 2.6784 2.6977 2.8188 3.1253 3.3542 3.4058 3.7776 3.7859 4.0224 4.0836 4.1087 4.1373 4.3768 4.4101 4.4680 4.4883 4.5197 4.6467 4.6531 4.7290 5.2476 5.4996 5.6104 5.7217 5.7476 5.7628 5.8360 6.0928 6.1413 6.1632 6.2823 6.3588 6.5548 6.6224 6.6635 6.7821 6.9959 7.0349 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9993 -13.8285 -7.8985 -7.4360 -6.1868 -6.0222 -5.1621 -5.1143 -4.2248 -3.9196 -3.4618 -3.4006 -3.3528 -2.9631 -2.7804 -2.7745 -2.7352 -2.7144 -2.4942 -2.4892 -2.4638 -2.4381 -2.2050 -2.2000 -2.1650 -2.0645 -2.0548 -2.0047 -1.9745 -1.8676 -1.8596 -1.8482 -1.8244 -1.7983 -1.6478 -1.6100 -1.6028 -1.5759 -1.5688 -1.5313 -1.5206 -1.5034 -1.4775 -1.4037 -1.3741 -1.3011 -1.2893 -1.2853 -1.2652 -1.2580 -1.2456 -1.2436 -1.2073 -1.1801 -1.1645 -1.1542 -1.1400 -1.1341 -1.0826 -1.0776 -1.0619 -1.0525 -0.9994 -0.9881 -0.9755 -0.9100 -0.8415 -0.8237 -0.8030 -0.7483 -0.7316 -0.7051 -0.6988 -0.6957 -0.6879 -0.6830 -0.6754 -0.6592 -0.6497 -0.6089 -0.5101 -0.4922 -0.4602 -0.4504 -0.4204 -0.4121 -0.3861 -0.3737 -0.3247 -0.3139 -0.2952 -0.2900 -0.2822 -0.2763 -0.2617 -0.2540 -0.2368 -0.2225 -0.1772 -0.1510 -0.1390 -0.0903 -0.0589 -0.0462 -0.0226 -0.0212 -0.0037 0.0104 0.0155 0.0202 0.0308 0.0374 0.0798 0.0870 0.1124 0.1321 0.1349 0.1559 0.1634 0.1804 0.2099 0.2191 0.2257 0.2294 0.2368 0.2420 0.2728 0.2807 0.3237 0.3443 0.3540 0.3635 0.3788 0.3852 0.3942 0.3968 0.4198 0.4290 0.4530 0.5327 0.5432 0.5651 0.5717 0.5873 0.5908 0.5957 0.6078 0.6115 0.6186 0.6326 0.6438 0.6507 0.6813 0.6933 0.7533 0.7952 0.8102 0.8180 0.8251 0.8364 0.8387 0.8485 0.8519 0.8568 0.8614 0.8655 0.8841 0.9152 0.9753 0.9977 1.0017 1.0084 1.0483 1.0530 1.0641 1.0824 1.1137 1.1307 1.1344 1.1515 1.1617 1.1840 1.2176 1.2234 1.2292 1.2514 1.2681 1.2707 1.3232 1.3287 1.3517 1.3660 1.3716 1.3752 1.3892 1.3986 1.4096 1.4150 1.4239 1.4327 1.4463 1.4604 1.4812 1.4903 1.4951 1.5019 1.5051 1.5208 1.5251 1.5821 1.5876 1.5937 1.6094 1.6141 1.6148 1.6262 1.6339 1.6532 1.6792 1.6895 1.7041 1.7076 1.7149 1.7275 1.7573 1.7769 1.7833 1.7850 1.7895 1.7969 1.8069 1.8113 1.8217 1.8239 1.8340 1.8375 1.8537 1.8681 1.8707 1.8884 1.8910 1.9006 1.9019 1.9048 1.9085 1.9292 1.9307 1.9666 1.9771 1.9831 1.9879 1.9950 2.0193 2.0758 2.0884 2.1003 2.1304 2.1409 2.1964 2.3672 2.3789 2.4166 2.4220 2.5629 2.5794 2.6108 2.6537 2.6796 2.8627 3.0766 3.6104 3.6500 3.8100 3.8432 3.8524 3.9243 4.1184 4.2935 4.8309 4.8829 4.9237 5.1668 5.1708 5.2146 5.2510 5.4719 5.5382 5.7105 5.8849 6.1211 6.2553 6.3024 6.6988 6.8443 6.8832 6.9311 7.1220 7.2302 7.3254 7.3547 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9992 -13.8284 -7.9003 -7.4355 -6.0856 -5.7723 -4.8472 -4.8060 -4.7996 -3.9905 -3.9471 -3.9342 -3.6783 -3.3771 -3.2334 -2.8721 -2.7909 -2.5339 -2.2850 -2.2468 -2.2433 -2.0043 -1.9810 -1.9767 -1.9658 -1.9191 -1.8796 -1.8631 -1.8326 -1.8002 -1.7890 -1.7747 -1.7372 -1.6863 -1.5758 -1.5692 -1.5536 -1.5477 -1.5093 -1.5076 -1.4982 -1.4308 -1.4187 -1.3940 -1.3924 -1.3837 -1.3737 -1.3561 -1.3357 -1.3207 -1.3028 -1.2950 -1.2662 -1.2564 -1.2557 -1.2441 -1.2168 -1.2010 -1.1942 -1.1523 -1.1119 -1.1094 -0.9767 -0.9605 -0.9567 -0.9429 -0.9048 -0.8428 -0.8348 -0.8287 -0.7877 -0.7823 -0.7661 -0.7187 -0.7138 -0.6864 -0.6610 -0.6440 -0.6169 -0.5129 -0.5085 -0.4962 -0.4905 -0.4823 -0.4779 -0.4697 -0.4096 -0.4021 -0.3990 -0.3855 -0.3743 -0.3248 -0.2967 -0.2949 -0.2131 -0.1775 -0.1718 -0.1155 -0.1025 -0.0922 -0.0711 -0.0467 -0.0393 -0.0266 -0.0134 -0.0049 0.0108 0.0260 0.0432 0.0656 0.0683 0.0766 0.0828 0.0887 0.1518 0.1580 0.1750 0.1766 0.1865 0.1992 0.2131 0.2206 0.2286 0.2430 0.2507 0.2752 0.2801 0.2900 0.3015 0.3127 0.3442 0.3565 0.3584 0.3640 0.3943 0.4055 0.4172 0.4279 0.4295 0.4337 0.4980 0.5327 0.5465 0.5561 0.5727 0.5807 0.5892 0.6162 0.6269 0.6443 0.6545 0.6574 0.6587 0.6640 0.6690 0.6880 0.7165 0.7531 0.7944 0.8221 0.8435 0.8533 0.8617 0.8703 0.8910 0.8946 0.8999 0.9118 0.9171 0.9199 0.9410 0.9608 0.9880 1.0021 1.0154 1.0249 1.0639 1.0738 1.0782 1.0799 1.1017 1.1564 1.1599 1.1662 1.1718 1.1930 1.2147 1.2493 1.2514 1.2690 1.2895 1.3068 1.3130 1.3170 1.3248 1.3281 1.3331 1.3352 1.3668 1.3753 1.3975 1.4239 1.4325 1.4819 1.4879 1.4941 1.5041 1.5096 1.5199 1.5404 1.5586 1.5603 1.5618 1.5728 1.5831 1.5943 1.6064 1.6166 1.6211 1.6308 1.6680 1.7000 1.7281 1.7311 1.7452 1.7657 1.7938 1.8139 1.8197 1.8363 1.8424 1.8458 1.8549 1.8626 1.8773 1.8826 1.8865 1.8947 1.9012 1.9090 1.9216 1.9443 1.9498 1.9592 1.9667 1.9705 1.9736 1.9763 1.9823 1.9913 1.9969 1.9992 2.0087 2.0117 2.0169 2.0396 2.0759 2.0875 2.0935 2.1175 2.5729 2.6440 2.6715 2.6825 2.8261 3.1006 3.3460 3.3913 3.7815 3.7888 4.0075 4.0908 4.1306 4.1741 4.3659 4.3819 4.4133 4.5096 4.5283 4.6316 4.6541 4.7917 5.2668 5.5579 5.6744 5.7200 5.7449 5.7575 5.8497 6.1012 6.1346 6.1462 6.2374 6.3544 6.4707 6.6403 6.6522 6.6906 7.0186 7.0433 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9900 -13.8197 -7.8956 -7.4275 -6.5566 -6.0786 -5.5245 -4.2285 -3.6905 -3.6637 -3.6588 -3.6560 -3.3661 -2.8503 -2.8446 -2.8428 -2.8058 -2.6037 -2.0702 -2.0681 -2.0294 -2.0286 -1.9060 -1.8734 -1.8707 -1.8644 -1.8537 -1.8482 -1.8297 -1.8286 -1.8212 -1.7843 -1.7841 -1.7635 -1.3295 -1.3007 -1.2578 -1.1833 -1.1454 -1.1327 -1.1318 -1.0876 -1.0875 -1.0213 -1.0073 -1.0047 -0.9886 -0.8397 -0.8103 -0.7993 -0.7926 -0.7647 -0.7300 -0.7218 -0.6983 -0.6444 -0.6089 -0.4874 -0.4763 -0.4689 -0.4545 -0.3709 -0.3075 -0.3031 -0.3012 -0.2987 -0.2044 -0.1962 -0.1897 -0.1890 -0.1845 -0.1771 -0.1724 -0.1712 -0.1647 -0.1535 -0.0995 -0.0863 -0.0702 -0.0505 -0.0399 -0.0385 -0.0354 -0.0078 0.0401 0.0405 0.0406 0.0415 0.1513 0.1551 0.1615 0.1701 0.1772 0.1844 0.1971 0.2013 0.2133 0.3750 0.3802 0.4096 0.4147 0.4487 0.4563 0.4621 0.4904 0.5306 0.5414 0.5571 0.5640 0.5727 0.5833 0.5924 0.6030 0.6327 0.6533 0.6628 0.6786 0.6841 0.7082 0.7284 0.7634 0.7841 0.8025 0.8087 0.8157 0.8273 0.8326 0.8644 0.8760 0.8806 0.8973 0.9890 1.0040 1.0308 1.0354 1.0396 1.0498 1.0544 1.0636 1.1499 1.1514 1.2032 1.2867 1.3166 1.3652 1.3661 1.3820 1.3956 1.4001 1.4147 1.4157 1.4169 1.4169 1.4176 1.4434 1.4571 1.4706 1.4730 1.4790 1.4978 1.5016 1.5081 1.5461 1.5781 1.5813 1.5842 1.5860 1.5924 1.5961 1.6215 1.6469 1.6623 1.6660 1.6820 1.6924 1.7215 1.7240 1.7248 1.7282 1.7410 1.7589 1.7718 1.7728 1.7858 1.8067 1.8170 1.8187 1.8252 1.8283 1.8444 1.8584 1.8763 1.8814 1.8994 1.9177 1.9229 1.9251 1.9332 1.9707 1.9862 1.9866 2.0238 2.0353 2.0648 2.0711 2.1436 2.1640 2.1769 2.1789 2.1849 2.1907 2.1949 2.1977 2.2058 2.2095 2.2155 2.2208 2.2693 2.2712 2.2851 2.3372 2.3572 2.3887 2.4707 2.5170 2.5289 2.5438 2.5644 2.5728 2.5759 2.5818 2.5840 2.5936 2.5967 2.6004 2.6075 2.6104 2.6261 2.6277 2.6457 2.6480 2.6963 2.7208 2.7213 2.7309 2.7359 2.7387 2.7548 2.8224 2.8311 2.8611 2.8640 2.8712 2.8763 2.8822 2.8839 2.8849 2.8854 3.0148 3.0476 3.0612 3.1013 3.1738 3.1932 3.2615 3.2658 3.2835 3.3190 3.4942 3.7327 3.7488 3.7623 3.8284 3.9709 3.9757 3.9810 3.9951 4.2601 4.2694 4.2975 4.3500 4.4613 5.0087 5.3850 5.4011 5.6292 5.6679 5.7151 5.8566 5.9944 6.4751 6.7206 6.7913 6.9528 7.0059 7.0386 7.1150 7.1624 7.2489 7.2805 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9900 -13.8197 -7.8979 -7.4271 -6.2281 -6.0368 -5.2052 -5.1544 -4.2503 -3.9346 -3.4482 -3.3934 -3.3141 -2.9501 -2.6938 -2.6864 -2.6679 -2.6394 -2.3781 -2.2934 -2.2760 -2.2646 -1.8902 -1.8833 -1.8583 -1.8496 -1.8336 -1.7162 -1.6430 -1.6361 -1.6089 -1.5920 -1.4716 -1.4555 -1.2832 -1.1919 -1.1801 -1.1603 -1.1514 -1.1268 -1.0646 -1.0470 -1.0201 -1.0133 -1.0002 -0.9787 -0.9458 -0.8375 -0.8087 -0.7659 -0.7599 -0.7491 -0.7246 -0.7163 -0.7152 -0.7009 -0.6918 -0.6665 -0.6325 -0.6230 -0.6114 -0.5919 -0.5296 -0.5240 -0.4225 -0.4016 -0.3176 -0.2926 -0.2788 -0.2695 -0.2532 -0.2294 -0.2235 -0.1968 -0.1822 -0.1707 -0.1663 -0.1613 -0.1247 -0.0586 0.0490 0.0774 0.0859 0.1055 0.1142 0.1184 0.1379 0.1532 0.1885 0.1979 0.2113 0.2181 0.2404 0.2444 0.2472 0.2567 0.3242 0.3310 0.3728 0.3943 0.4868 0.4999 0.5122 0.5173 0.5311 0.5412 0.5487 0.5565 0.5718 0.5797 0.5968 0.6021 0.6242 0.6751 0.6811 0.6971 0.7022 0.7064 0.7552 0.7635 0.7893 0.7986 0.8020 0.8099 0.8300 0.8471 0.8533 0.8767 0.8910 0.9075 0.9769 0.9981 1.0084 1.0216 1.0358 1.0435 1.0601 1.0858 1.1468 1.1558 1.1620 1.1796 1.1945 1.2092 1.2165 1.2245 1.2447 1.2467 1.2564 1.2654 1.2768 1.2965 1.3224 1.3320 1.3422 1.3856 1.4054 1.4152 1.4241 1.4279 1.4390 1.4680 1.4702 1.4894 1.4960 1.5125 1.5544 1.5710 1.5858 1.5967 1.6122 1.6140 1.6366 1.6441 1.6830 1.6901 1.7091 1.7559 1.7620 1.7692 1.7778 1.8044 1.8328 1.8484 1.8745 1.8764 1.8965 1.9079 1.9253 1.9403 1.9505 1.9654 1.9913 2.0135 2.0284 2.0670 2.0675 2.0755 2.0819 2.1033 2.1230 2.1294 2.1417 2.1698 2.1796 2.1874 2.1971 2.2123 2.2341 2.2401 2.2531 2.2573 2.2651 2.2694 2.2757 2.2799 2.3019 2.3242 2.3510 2.3871 2.4085 2.4165 2.4227 2.4291 2.4353 2.4530 2.4631 2.4698 2.4760 2.4840 2.4889 2.5015 2.5066 2.5163 2.5290 2.5447 2.5719 2.5888 2.5959 2.6147 2.6225 2.6321 2.6437 2.6487 2.6512 2.6553 2.6657 2.6890 2.6996 2.7312 2.7351 2.7470 2.7574 2.8112 2.8637 2.8822 2.8891 2.9259 2.9773 2.9856 2.9998 3.0091 3.0159 3.1000 3.1203 3.1381 3.1901 3.2304 3.3354 3.5446 3.8752 3.9318 4.0336 4.1628 4.2093 4.2427 4.3819 4.6733 4.9328 5.0592 5.1349 5.4258 5.4447 5.5022 5.5148 5.6124 5.6869 5.8446 6.0995 6.1792 6.2950 6.3914 6.8259 6.8896 6.9511 7.0369 7.2189 7.2765 7.3218 7.3463 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9899 -13.8204 -7.8987 -7.4272 -6.0816 -5.8182 -4.8893 -4.8430 -4.8361 -3.9938 -3.9670 -3.9448 -3.6889 -3.3264 -3.1686 -2.8292 -2.7295 -2.3441 -2.1561 -2.0778 -2.0705 -1.6735 -1.6679 -1.6523 -1.6467 -1.6330 -1.5888 -1.5717 -1.5578 -1.5266 -1.5209 -1.4589 -1.4333 -1.3965 -1.1718 -1.1691 -1.1522 -1.1323 -1.1232 -1.1186 -1.0983 -1.0281 -1.0064 -0.9744 -0.9528 -0.9419 -0.9159 -0.9083 -0.9022 -0.8968 -0.8846 -0.8663 -0.7791 -0.7778 -0.7593 -0.7348 -0.7278 -0.7128 -0.7068 -0.6369 -0.6074 -0.5855 -0.5828 -0.5744 -0.5220 -0.5188 -0.4792 -0.4340 -0.3754 -0.3700 -0.2542 -0.2457 -0.2344 -0.2184 -0.2097 -0.1837 -0.1601 -0.1546 -0.1082 -0.0820 -0.0619 -0.0225 -0.0180 -0.0060 0.0348 0.0740 0.1355 0.1437 0.1880 0.1929 0.2212 0.2347 0.2788 0.2797 0.3411 0.3901 0.4102 0.4179 0.4276 0.4448 0.4594 0.4621 0.4726 0.4811 0.5141 0.5667 0.5699 0.5743 0.5819 0.6017 0.6081 0.6129 0.6220 0.6247 0.6525 0.6768 0.7161 0.7860 0.7969 0.8065 0.8126 0.8269 0.8512 0.8596 0.8684 0.8871 0.9018 0.9068 0.9167 0.9249 0.9710 0.9811 1.0109 1.0190 1.0236 1.0392 1.0533 1.0573 1.0613 1.0803 1.0995 1.1519 1.1805 1.1865 1.1931 1.2029 1.2060 1.2140 1.2192 1.2353 1.2445 1.2673 1.2736 1.3148 1.3207 1.3254 1.3383 1.3480 1.4400 1.4446 1.4721 1.4817 1.4946 1.5150 1.5223 1.5263 1.5311 1.5419 1.5543 1.5769 1.5778 1.6206 1.6339 1.6463 1.6578 1.6657 1.6945 1.7139 1.7229 1.7240 1.7289 1.7768 1.7860 1.7875 1.7997 1.8077 1.8272 1.8888 1.9206 1.9348 1.9430 1.9463 1.9633 1.9744 1.9865 1.9892 2.0050 2.0154 2.0233 2.0350 2.0586 2.0782 2.1061 2.1226 2.1274 2.1501 2.1631 2.1727 2.2044 2.2159 2.2259 2.2274 2.2351 2.2397 2.2642 2.2706 2.2815 2.2835 2.3065 2.3255 2.3315 2.3695 2.3729 2.3923 2.4427 2.4552 2.4741 2.4975 2.5205 2.5420 2.5498 2.5593 2.5645 2.5750 2.5897 2.5991 2.6018 2.6062 2.6156 2.6197 2.6392 2.6819 2.6929 2.7009 2.7081 2.7203 2.7243 2.7266 2.7355 2.7450 2.7482 2.7613 2.7723 2.7780 2.7880 2.8072 2.8141 2.8557 2.8644 2.8796 3.0883 3.1173 3.1931 3.2200 3.2630 3.4887 3.7967 3.8446 4.2312 4.2459 4.3092 4.3725 4.4972 4.5241 4.6214 4.7212 4.7347 4.7566 4.7711 4.8937 4.9184 4.9613 5.3288 5.6336 5.7327 5.9576 5.9862 6.0043 6.0390 6.2150 6.3316 6.3984 6.4146 6.4585 6.6291 6.6872 6.8689 6.9511 7.1203 7.1834 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9899 -13.8204 -7.8967 -7.4277 -6.2227 -6.0304 -5.2069 -5.1576 -4.2563 -3.9392 -3.4371 -3.3925 -3.3250 -2.9426 -2.6944 -2.6885 -2.6657 -2.6423 -2.3776 -2.2916 -2.2769 -2.2648 -1.8889 -1.8847 -1.8546 -1.8490 -1.8366 -1.7189 -1.6467 -1.6368 -1.6074 -1.5906 -1.4709 -1.4556 -1.2822 -1.1892 -1.1815 -1.1599 -1.1498 -1.1264 -1.0660 -1.0486 -1.0208 -1.0122 -0.9943 -0.9798 -0.9463 -0.8371 -0.8086 -0.7673 -0.7600 -0.7514 -0.7252 -0.7182 -0.7113 -0.6977 -0.6851 -0.6723 -0.6314 -0.6273 -0.6067 -0.5902 -0.5335 -0.5247 -0.4234 -0.4016 -0.3148 -0.2930 -0.2826 -0.2703 -0.2526 -0.2296 -0.2240 -0.1967 -0.1804 -0.1732 -0.1681 -0.1628 -0.1234 -0.0563 0.0526 0.0755 0.0866 0.1057 0.1138 0.1181 0.1370 0.1545 0.1871 0.1962 0.2117 0.2192 0.2425 0.2465 0.2497 0.2557 0.3243 0.3304 0.3710 0.3965 0.4768 0.5012 0.5080 0.5147 0.5344 0.5384 0.5465 0.5524 0.5816 0.5852 0.5924 0.5988 0.6414 0.6559 0.6793 0.6925 0.6979 0.7077 0.7576 0.7688 0.7927 0.7964 0.8031 0.8109 0.8350 0.8415 0.8539 0.8784 0.8862 0.9040 0.9831 0.9946 1.0079 1.0228 1.0265 1.0435 1.0693 1.0861 1.1447 1.1591 1.1654 1.1830 1.2044 1.2095 1.2171 1.2237 1.2375 1.2451 1.2519 1.2640 1.2766 1.2916 1.3191 1.3279 1.3451 1.3922 1.4071 1.4139 1.4206 1.4288 1.4372 1.4673 1.4710 1.4799 1.4993 1.5092 1.5550 1.5733 1.5820 1.5986 1.6109 1.6154 1.6334 1.6537 1.6772 1.6906 1.7026 1.7517 1.7581 1.7745 1.7810 1.8079 1.8200 1.8486 1.8745 1.8853 1.9011 1.9041 1.9193 1.9396 1.9471 1.9689 1.9859 2.0206 2.0338 2.0625 2.0683 2.0705 2.0831 2.1002 2.1254 2.1306 2.1490 2.1680 2.1760 2.1887 2.1930 2.2100 2.2317 2.2462 2.2517 2.2559 2.2648 2.2700 2.2763 2.2788 2.2983 2.3280 2.3508 2.3875 2.4095 2.4175 2.4249 2.4272 2.4351 2.4523 2.4607 2.4676 2.4794 2.4838 2.4923 2.5021 2.5060 2.5157 2.5300 2.5453 2.5753 2.5802 2.6014 2.6164 2.6259 2.6317 2.6401 2.6490 2.6506 2.6546 2.6649 2.6890 2.6923 2.7318 2.7356 2.7493 2.7578 2.7999 2.8696 2.8777 2.8889 2.9270 2.9740 2.9855 3.0014 3.0088 3.0219 3.0937 3.1193 3.1345 3.1815 3.2355 3.3533 3.5392 3.8848 3.9322 4.0303 4.1398 4.1862 4.2438 4.4027 4.6614 4.9579 5.0694 5.1159 5.3773 5.4406 5.5016 5.5130 5.6177 5.7386 5.8661 6.0935 6.2021 6.2965 6.3958 6.8175 6.8530 6.9876 7.0210 7.2123 7.2908 7.3555 7.4279 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9899 -13.8203 -7.8986 -7.4272 -6.0832 -5.8164 -4.8873 -4.8433 -4.8373 -4.0038 -3.9631 -3.9441 -3.6770 -3.3352 -3.1792 -2.8199 -2.7185 -2.3524 -2.1621 -2.0776 -2.0729 -1.6679 -1.6580 -1.6520 -1.6456 -1.6306 -1.5892 -1.5737 -1.5698 -1.5289 -1.5235 -1.4589 -1.4332 -1.3969 -1.1711 -1.1685 -1.1484 -1.1313 -1.1282 -1.1202 -1.0430 -1.0367 -1.0012 -0.9770 -0.9643 -0.9399 -0.9255 -0.9055 -0.9024 -0.8986 -0.8836 -0.8761 -0.7850 -0.7779 -0.7644 -0.7512 -0.7189 -0.7093 -0.7073 -0.6476 -0.6013 -0.5857 -0.5832 -0.5734 -0.5223 -0.5183 -0.4631 -0.4349 -0.3842 -0.3678 -0.2671 -0.2518 -0.2346 -0.2150 -0.2096 -0.1711 -0.1598 -0.1451 -0.1094 -0.0816 -0.0523 -0.0287 -0.0176 -0.0048 0.0368 0.0489 0.1365 0.1397 0.1815 0.1978 0.2227 0.2320 0.2786 0.2796 0.3477 0.3881 0.4122 0.4162 0.4281 0.4441 0.4577 0.4619 0.4768 0.4825 0.5107 0.5596 0.5689 0.5776 0.5822 0.6066 0.6097 0.6139 0.6202 0.6341 0.6508 0.6714 0.7183 0.7711 0.7965 0.8075 0.8096 0.8308 0.8490 0.8584 0.8697 0.8860 0.8994 0.9091 0.9147 0.9383 0.9772 1.0009 1.0125 1.0186 1.0287 1.0480 1.0555 1.0577 1.0650 1.0781 1.1027 1.1460 1.1767 1.1830 1.1880 1.1937 1.1999 1.2097 1.2224 1.2355 1.2450 1.2603 1.2798 1.3034 1.3231 1.3279 1.3412 1.3507 1.4301 1.4554 1.4680 1.4758 1.4931 1.5176 1.5236 1.5306 1.5357 1.5385 1.5714 1.5767 1.5823 1.6234 1.6281 1.6460 1.6587 1.6612 1.7068 1.7100 1.7217 1.7251 1.7335 1.7762 1.7871 1.7907 1.7977 1.8047 1.8213 1.8817 1.9238 1.9375 1.9420 1.9484 1.9570 1.9741 1.9878 1.9895 2.0030 2.0081 2.0253 2.0364 2.0505 2.0803 2.1065 2.1182 2.1314 2.1521 2.1678 2.1857 2.2071 2.2194 2.2205 2.2256 2.2337 2.2411 2.2494 2.2730 2.2818 2.2887 2.3078 2.3181 2.3295 2.3667 2.3797 2.3837 2.4480 2.4557 2.4743 2.5035 2.5274 2.5420 2.5466 2.5626 2.5722 2.5748 2.5878 2.5994 2.6020 2.6037 2.6147 2.6188 2.6396 2.6818 2.6868 2.6987 2.7090 2.7179 2.7240 2.7280 2.7346 2.7421 2.7535 2.7592 2.7725 2.7803 2.7857 2.7986 2.8123 2.8562 2.8646 2.8675 3.0916 3.1162 3.2100 3.2188 3.2524 3.4599 3.7889 3.8312 4.2353 4.2441 4.3016 4.4113 4.4999 4.5218 4.6074 4.7054 4.7273 4.7546 4.7703 4.8813 4.9236 5.0194 5.3481 5.6855 5.7934 5.9530 5.9818 5.9946 6.0629 6.2123 6.3031 6.3977 6.4081 6.4301 6.5583 6.6677 6.8583 6.8884 7.1302 7.2267 the Fermi energy is 2.5348 ev ! total energy = -4875.89419750 Ry Harris-Foulkes estimate = -4875.89419750 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71094.87529947 Ry hartree contribution = 36087.93155005 Ry xc contribution = -2022.19565441 Ry ewald contribution = 32155.56873387 Ry Dispersion Correction = -2.26152864 Ry smearing contrib. (-TS) = -0.06199889 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 110 iterations negative rho (up, down): 6.237E-04 4.856E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00002076 0.00031618 0.00792816 atom 2 type 1 force = -0.00011981 -0.00009092 0.00787037 atom 3 type 1 force = 0.00002537 -0.00007400 0.00584653 atom 4 type 1 force = 0.00013761 -0.00005099 0.00671979 atom 5 type 1 force = 0.00294021 -0.00125246 -0.01934019 atom 6 type 1 force = 0.00432790 0.00027086 -0.01900368 atom 7 type 1 force = -0.00036484 -0.00126861 0.00143134 atom 8 type 1 force = -0.00120293 -0.00128947 0.00151945 atom 9 type 1 force = -0.00257892 -0.00386850 0.00530003 atom 10 type 1 force = 0.00216006 0.00657793 0.00543112 atom 11 type 1 force = -0.00412520 0.00139307 -0.00125504 atom 12 type 1 force = -0.00407424 -0.00021295 0.00066236 atom 13 type 1 force = 0.00000108 -0.00016249 0.00788836 atom 14 type 1 force = 0.00025095 -0.00003053 0.00791375 atom 15 type 1 force = 0.00019601 0.00005480 0.00621476 atom 16 type 1 force = 0.00028121 0.00001124 0.00569693 atom 17 type 1 force = 0.00211273 -0.00017952 -0.01795574 atom 18 type 1 force = 0.00143374 -0.00075411 -0.01892065 atom 19 type 1 force = 0.00249666 -0.00096187 0.00448323 atom 20 type 1 force = 0.00365993 0.00301856 0.00515009 atom 21 type 1 force = 0.00071550 0.00163462 0.00487688 atom 22 type 1 force = 0.00303582 0.00088671 -0.00035054 atom 23 type 1 force = 0.00020229 -0.00144994 -0.00008453 atom 24 type 1 force = 0.00189471 -0.00021751 -0.00066302 atom 25 type 1 force = -0.00003210 -0.00013713 0.00795547 atom 26 type 1 force = 0.00040405 -0.00014452 0.00780921 atom 27 type 1 force = 0.00029671 0.00015577 0.00581062 atom 28 type 1 force = 0.00001916 -0.00003099 0.00582378 atom 29 type 1 force = 0.00290367 0.00011535 -0.01838040 atom 30 type 1 force = 0.00289436 -0.00007132 -0.01866756 atom 31 type 1 force = 0.00135308 0.00203854 0.00279923 atom 32 type 1 force = -0.00240432 -0.00054254 0.00442276 atom 33 type 1 force = 0.00013101 -0.00050012 -0.00137276 atom 34 type 1 force = -0.00547957 0.00100065 0.00469934 atom 35 type 1 force = 0.00199801 0.00237280 -0.00099641 atom 36 type 1 force = 0.00034375 0.00051543 -0.00115825 atom 37 type 1 force = -0.00005835 0.00027517 0.00782054 atom 38 type 1 force = -0.00009405 -0.00006154 0.00785752 atom 39 type 1 force = 0.00007158 -0.00008190 0.00584328 atom 40 type 1 force = -0.00008798 -0.00008959 0.00623074 atom 41 type 1 force = 0.00249442 -0.00084677 -0.01910497 atom 42 type 1 force = 0.00184455 -0.00154953 -0.01796634 atom 43 type 1 force = 0.00011525 0.00030575 0.00408138 atom 44 type 1 force = 0.00151818 -0.00003123 0.00262144 atom 45 type 1 force = -0.00067122 -0.00035492 -0.00044182 atom 46 type 1 force = -0.00118234 0.00181006 -0.00253872 atom 47 type 1 force = -0.00171031 0.00287036 0.00347965 atom 48 type 1 force = -0.00010648 0.00329142 0.00022430 atom 49 type 2 force = 0.00664720 0.00518046 0.00066921 atom 50 type 2 force = -0.00143070 0.01394739 -0.00316825 atom 51 type 3 force = -0.01475425 -0.01928508 -0.01034665 atom 52 type 3 force = -0.00313876 -0.00012561 0.00232711 atom 53 type 3 force = 0.00100887 -0.00020058 0.00969570 atom 54 type 3 force = -0.00627846 -0.01212587 -0.00338896 Total force = 0.041901 Total SCF correction = 0.000147 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.237E-04 4.856E-04 total stress (Ry/bohr**3) (kbar) P= -26.21 -0.00024017 -0.00000385 -0.00003111 -35.33 -0.57 -4.58 -0.00000385 -0.00024197 -0.00000344 -0.57 -35.60 -0.51 -0.00003111 -0.00000344 -0.00005231 -4.58 -0.51 -7.70 number of scf cycles = 13 number of bfgs steps = 12 energy old = -4875.8919589504 Ry energy new = -4875.8941974959 Ry CASE: energy _new < energy _old new trust radius = 0.0738413018 bohr new conv_thr = 0.0000000019 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.788122317 3.518897646 5.191945174 Ni 3.549631335 1.761905079 5.191486353 Ni 3.561824921 3.514927928 6.887339412 Ni 1.829787353 1.750034349 6.905648924 Ni 1.813198029 3.514120730 8.600415783 Ni 3.651733522 1.752085392 8.696325283 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.785304552 7.031009468 5.184720012 Ni 3.532479459 5.274286166 5.184302415 Ni 3.566349475 7.060683147 6.907107250 Ni 1.806355898 5.270365716 6.901583069 Ni 1.815668469 7.046754876 8.582868334 Ni 3.567030966 5.288987901 8.570283224 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.305578827 3.512344808 5.186870205 Ni 7.072906354 1.756758803 5.180946661 Ni 7.100922827 3.504059179 6.887941304 Ni 5.334079141 1.745930154 6.879390861 Ni 5.369078707 3.557445708 8.501686125 Ni 7.079279908 1.746001699 8.568422488 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.301131142 7.030105055 5.184566419 Ni 7.056839951 5.273985935 5.190269134 Ni 7.092919029 7.027063439 6.892411766 Ni 5.317719734 5.277347832 6.877602188 Ni 5.356573897 6.993495218 8.560006254 Ni 7.098478204 5.256789000 8.576276969 N 4.279770995 2.588014939 10.494972231 N 3.135776343 3.227911223 11.117847489 H 5.031132473 3.335794949 10.434199020 H 4.702664829 1.825504455 11.045224945 H 3.416534532 3.674381935 11.995442299 H 2.427061206 2.516482282 11.302469873 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001075 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001076 negative rho (up, down): 6.423E-04 5.015E-04 total cpu time spent up to now is 10404.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 negative rho (up, down): 6.972E-04 5.415E-04 total cpu time spent up to now is 10427.3 secs total energy = -4875.89426988 Ry Harris-Foulkes estimate = -4875.89659865 Ry estimated scf accuracy < 0.00768572 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 6.0 negative rho (up, down): 6.998E-04 5.877E-04 total cpu time spent up to now is 10441.6 secs total energy = -4875.87291196 Ry Harris-Foulkes estimate = -4875.91891866 Ry estimated scf accuracy < 4.19732739 Ry total magnetization = 29.79 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 8.3 negative rho (up, down): 7.259E-04 6.246E-04 total cpu time spent up to now is 10456.6 secs total energy = -4875.89041014 Ry Harris-Foulkes estimate = -4875.90149274 Ry estimated scf accuracy < 0.71634395 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 4.7 negative rho (up, down): 7.549E-04 6.622E-04 total cpu time spent up to now is 10469.0 secs total energy = -4875.89500842 Ry Harris-Foulkes estimate = -4875.89729516 Ry estimated scf accuracy < 0.08295207 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 1.0 negative rho (up, down): 7.514E-04 6.579E-04 total cpu time spent up to now is 10476.3 secs total energy = -4875.89607305 Ry Harris-Foulkes estimate = -4875.89628967 Ry estimated scf accuracy < 0.00260726 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 1.0 negative rho (up, down): 6.681E-04 5.388E-04 total cpu time spent up to now is 10483.5 secs total energy = -4875.89605079 Ry Harris-Foulkes estimate = -4875.89634418 Ry estimated scf accuracy < 0.00444895 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 2.0 negative rho (up, down): 6.592E-04 5.265E-04 total cpu time spent up to now is 10491.4 secs total energy = -4875.89610215 Ry Harris-Foulkes estimate = -4875.89629840 Ry estimated scf accuracy < 0.00326598 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 1.0 negative rho (up, down): 6.537E-04 5.193E-04 total cpu time spent up to now is 10498.6 secs total energy = -4875.89618977 Ry Harris-Foulkes estimate = -4875.89622072 Ry estimated scf accuracy < 0.00045313 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.17E-08, avg # of iterations = 1.0 negative rho (up, down): 6.318E-04 4.911E-04 total cpu time spent up to now is 10505.8 secs total energy = -4875.89620442 Ry Harris-Foulkes estimate = -4875.89623420 Ry estimated scf accuracy < 0.00070399 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.17E-08, avg # of iterations = 2.0 negative rho (up, down): 6.343E-04 4.938E-04 total cpu time spent up to now is 10513.6 secs total energy = -4875.89620458 Ry Harris-Foulkes estimate = -4875.89624745 Ry estimated scf accuracy < 0.00059140 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.17E-08, avg # of iterations = 1.0 negative rho (up, down): 6.305E-04 4.897E-04 total cpu time spent up to now is 10520.7 secs total energy = -4875.89622901 Ry Harris-Foulkes estimate = -4875.89623135 Ry estimated scf accuracy < 0.00007525 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 negative rho (up, down): 6.298E-04 4.890E-04 total cpu time spent up to now is 10527.7 secs total energy = -4875.89622433 Ry Harris-Foulkes estimate = -4875.89623915 Ry estimated scf accuracy < 0.00052266 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 negative rho (up, down): 6.283E-04 4.878E-04 total cpu time spent up to now is 10534.9 secs total energy = -4875.89621652 Ry Harris-Foulkes estimate = -4875.89625170 Ry estimated scf accuracy < 0.00384652 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 negative rho (up, down): 6.277E-04 4.875E-04 total cpu time spent up to now is 10542.0 secs total energy = -4875.89623074 Ry Harris-Foulkes estimate = -4875.89623877 Ry estimated scf accuracy < 0.00022830 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 negative rho (up, down): 6.269E-04 4.870E-04 total cpu time spent up to now is 10549.2 secs total energy = -4875.89622886 Ry Harris-Foulkes estimate = -4875.89624439 Ry estimated scf accuracy < 0.00073964 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.868E-04 total cpu time spent up to now is 10556.4 secs total energy = -4875.89623691 Ry Harris-Foulkes estimate = -4875.89623779 Ry estimated scf accuracy < 0.00001930 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 1.1 negative rho (up, down): 6.259E-04 4.869E-04 total cpu time spent up to now is 10563.6 secs total energy = -4875.89623628 Ry Harris-Foulkes estimate = -4875.89623937 Ry estimated scf accuracy < 0.00006109 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 1.0 negative rho (up, down): 6.257E-04 4.870E-04 total cpu time spent up to now is 10570.6 secs total energy = -4875.89623781 Ry Harris-Foulkes estimate = -4875.89623818 Ry estimated scf accuracy < 0.00000558 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.256E-04 4.874E-04 total cpu time spent up to now is 10577.9 secs total energy = -4875.89623776 Ry Harris-Foulkes estimate = -4875.89623836 Ry estimated scf accuracy < 0.00000960 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 negative rho (up, down): 6.256E-04 4.872E-04 total cpu time spent up to now is 10585.8 secs total energy = -4875.89623764 Ry Harris-Foulkes estimate = -4875.89623839 Ry estimated scf accuracy < 0.00001244 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.876E-04 total cpu time spent up to now is 10592.9 secs total energy = -4875.89623792 Ry Harris-Foulkes estimate = -4875.89623827 Ry estimated scf accuracy < 0.00000613 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.874E-04 total cpu time spent up to now is 10600.1 secs total energy = -4875.89623802 Ry Harris-Foulkes estimate = -4875.89623816 Ry estimated scf accuracy < 0.00000129 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 negative rho (up, down): 6.255E-04 4.876E-04 total cpu time spent up to now is 10607.9 secs total energy = -4875.89623788 Ry Harris-Foulkes estimate = -4875.89623829 Ry estimated scf accuracy < 0.00000896 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.876E-04 total cpu time spent up to now is 10615.2 secs total energy = -4875.89623803 Ry Harris-Foulkes estimate = -4875.89623812 Ry estimated scf accuracy < 0.00000289 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.874E-04 total cpu time spent up to now is 10622.5 secs total energy = -4875.89623793 Ry Harris-Foulkes estimate = -4875.89623822 Ry estimated scf accuracy < 0.00002978 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.874E-04 total cpu time spent up to now is 10629.6 secs total energy = -4875.89623807 Ry Harris-Foulkes estimate = -4875.89623812 Ry estimated scf accuracy < 0.00000172 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.873E-04 total cpu time spent up to now is 10636.7 secs total energy = -4875.89623808 Ry Harris-Foulkes estimate = -4875.89623813 Ry estimated scf accuracy < 0.00000274 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.873E-04 total cpu time spent up to now is 10644.0 secs total energy = -4875.89623810 Ry Harris-Foulkes estimate = -4875.89623811 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.41E-11, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.872E-04 total cpu time spent up to now is 10651.1 secs total energy = -4875.89623811 Ry Harris-Foulkes estimate = -4875.89623811 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.872E-04 total cpu time spent up to now is 10658.2 secs total energy = -4875.89623810 Ry Harris-Foulkes estimate = -4875.89623812 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.871E-04 total cpu time spent up to now is 10665.3 secs total energy = -4875.89623811 Ry Harris-Foulkes estimate = -4875.89623812 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.871E-04 total cpu time spent up to now is 10672.4 secs total energy = -4875.89623812 Ry Harris-Foulkes estimate = -4875.89623812 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.871E-04 total cpu time spent up to now is 10679.6 secs total energy = -4875.89623812 Ry Harris-Foulkes estimate = -4875.89623813 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.870E-04 total cpu time spent up to now is 10686.8 secs total energy = -4875.89623813 Ry Harris-Foulkes estimate = -4875.89623813 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.870E-04 total cpu time spent up to now is 10693.9 secs total energy = -4875.89623811 Ry Harris-Foulkes estimate = -4875.89623815 Ry estimated scf accuracy < 0.00000343 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.870E-04 total cpu time spent up to now is 10701.1 secs total energy = -4875.89623813 Ry Harris-Foulkes estimate = -4875.89623813 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.870E-04 total cpu time spent up to now is 10708.2 secs total energy = -4875.89623813 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.870E-04 total cpu time spent up to now is 10715.4 secs total energy = -4875.89623813 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.870E-04 total cpu time spent up to now is 10722.5 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.99E-12, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10729.6 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-12, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10736.8 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-12, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10743.9 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10750.9 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.2 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10758.3 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 4.9E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10765.6 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 5.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10772.7 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10779.9 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10787.1 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 total cpu time spent up to now is 10794.2 secs total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 6.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.869E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7169 constr: 0.0000 atom: 2 charge: 7.3480 magn: 0.7189 constr: 0.0000 atom: 3 charge: 7.3376 magn: 0.6513 constr: 0.0000 atom: 4 charge: 7.3377 magn: 0.6517 constr: 0.0000 atom: 5 charge: 7.3441 magn: 0.6129 constr: 0.0000 atom: 6 charge: 7.3440 magn: 0.6195 constr: 0.0000 atom: 7 charge: 7.3266 magn: 0.6113 constr: 0.0000 atom: 8 charge: 7.3224 magn: 0.6139 constr: 0.0000 atom: 9 charge: 7.2252 magn: 0.6368 constr: 0.0000 atom: 10 charge: 7.2463 magn: 0.6268 constr: 0.0000 atom: 11 charge: 6.9877 magn: 0.6710 constr: 0.0000 atom: 12 charge: 7.1957 magn: 0.5938 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7187 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 15 charge: 7.3376 magn: 0.6496 constr: 0.0000 atom: 16 charge: 7.3378 magn: 0.6464 constr: 0.0000 atom: 17 charge: 7.3439 magn: 0.6195 constr: 0.0000 atom: 18 charge: 7.3442 magn: 0.6078 constr: 0.0000 atom: 19 charge: 7.3217 magn: 0.6173 constr: 0.0000 atom: 20 charge: 7.3212 magn: 0.6145 constr: 0.0000 atom: 21 charge: 7.2716 magn: 0.6189 constr: 0.0000 atom: 22 charge: 7.2749 magn: 0.6297 constr: 0.0000 atom: 23 charge: 7.2193 magn: 0.6955 constr: 0.0000 atom: 24 charge: 7.2259 magn: 0.6860 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7218 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7190 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6537 constr: 0.0000 atom: 28 charge: 7.3378 magn: 0.6450 constr: 0.0000 atom: 29 charge: 7.3442 magn: 0.6141 constr: 0.0000 atom: 30 charge: 7.3439 magn: 0.6190 constr: 0.0000 atom: 31 charge: 7.3214 magn: 0.6050 constr: 0.0000 atom: 32 charge: 7.3180 magn: 0.6196 constr: 0.0000 atom: 33 charge: 7.2796 magn: 0.6363 constr: 0.0000 atom: 34 charge: 7.2524 magn: 0.6369 constr: 0.0000 atom: 35 charge: 7.1918 magn: 0.6058 constr: 0.0000 atom: 36 charge: 7.2518 magn: 0.6832 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7169 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7214 constr: 0.0000 atom: 39 charge: 7.3377 magn: 0.6498 constr: 0.0000 atom: 40 charge: 7.3378 magn: 0.6462 constr: 0.0000 atom: 41 charge: 7.3441 magn: 0.6140 constr: 0.0000 atom: 42 charge: 7.3440 magn: 0.6133 constr: 0.0000 atom: 43 charge: 7.3229 magn: 0.6103 constr: 0.0000 atom: 44 charge: 7.3275 magn: 0.6216 constr: 0.0000 atom: 45 charge: 7.2923 magn: 0.6318 constr: 0.0000 atom: 46 charge: 7.2814 magn: 0.6282 constr: 0.0000 atom: 47 charge: 7.2105 magn: 0.6900 constr: 0.0000 atom: 48 charge: 7.2119 magn: 0.6939 constr: 0.0000 atom: 49 charge: 0.8982 magn: 0.0022 constr: 0.0000 atom: 50 charge: 1.0846 magn: -0.0007 constr: 0.0000 atom: 51 charge: 0.2060 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.3138 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5031 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4325 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 10801.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9539 -13.8455 -7.8481 -7.4083 -6.5154 -6.1049 -5.4835 -4.1983 -3.6928 -3.6611 -3.6571 -3.6541 -3.3909 -2.8753 -2.8711 -2.8675 -2.8380 -2.6887 -2.4121 -2.4084 -2.3840 -2.3831 -2.1929 -2.1893 -2.1782 -2.1201 -2.1180 -2.0873 -2.0570 -2.0567 -1.9816 -1.9721 -1.9706 -1.9109 -1.7262 -1.7231 -1.7014 -1.6842 -1.6824 -1.5296 -1.4685 -1.4289 -1.4287 -1.3598 -1.3381 -1.3337 -1.3322 -1.3229 -1.2923 -1.2888 -1.1877 -1.1790 -1.1667 -1.1558 -1.1387 -1.1313 -0.9811 -0.9018 -0.8989 -0.8958 -0.8951 -0.8801 -0.8737 -0.8594 -0.8502 -0.8416 -0.7549 -0.7509 -0.7454 -0.7400 -0.7323 -0.7224 -0.7154 -0.7086 -0.7066 -0.6770 -0.6552 -0.6510 -0.6463 -0.6435 -0.6275 -0.6201 -0.6024 -0.5695 -0.5167 -0.5162 -0.5152 -0.5132 -0.4257 -0.3582 -0.3552 -0.3477 -0.3359 -0.3070 -0.3006 -0.2916 -0.2848 -0.1507 -0.1481 -0.1367 -0.1341 -0.1230 -0.1057 -0.0932 -0.0807 -0.0723 -0.0118 -0.0109 0.0007 0.0038 0.0061 0.0155 0.0207 0.0359 0.0580 0.0632 0.0775 0.0860 0.0909 0.1078 0.1423 0.1563 0.1587 0.2189 0.2223 0.2407 0.2440 0.2536 0.2588 0.2697 0.2873 0.3891 0.3956 0.4038 0.4210 0.4366 0.4400 0.5611 0.5811 0.6004 0.6137 0.6391 0.6654 0.6960 0.6967 0.6982 0.6988 0.7062 0.7290 0.7386 0.7503 0.7610 0.7723 0.7760 0.7805 0.7966 0.8062 0.8258 0.8534 0.8659 0.8948 0.9137 0.9143 0.9234 0.9451 0.9729 0.9770 0.9856 0.9878 1.0075 1.0122 1.0130 1.0156 1.0212 1.0381 1.0589 1.0700 1.0847 1.0886 1.0957 1.1025 1.1074 1.1116 1.1517 1.1636 1.1791 1.1813 1.1941 1.2044 1.2111 1.2201 1.2296 1.2504 1.2666 1.2714 1.2769 1.2812 1.3213 1.3687 1.3782 1.3816 1.4161 1.4323 1.4379 1.4416 1.4450 1.4484 1.4524 1.4542 1.4612 1.4638 1.5413 1.5878 1.5953 1.6086 1.6210 1.6389 1.6437 1.6509 1.6780 1.7083 1.7142 1.7540 1.7614 1.7807 1.7882 1.7927 1.7930 1.8018 1.8053 1.8097 1.8441 1.8464 1.8714 1.8811 1.9053 1.9359 1.9406 1.9435 1.9539 1.9665 1.9693 1.9708 1.9821 1.9846 1.9868 1.9966 2.0603 2.0698 2.0733 2.0775 2.0857 2.0889 2.0947 2.0962 2.1035 2.1190 2.1789 2.3496 2.3527 2.6845 2.7003 2.7078 2.7157 2.7374 2.7677 2.7792 2.8849 3.2564 3.3217 3.3311 3.3484 3.4087 3.4702 3.5053 3.5067 3.5532 3.8285 3.8394 3.8720 4.0801 4.3695 5.0005 5.3509 5.3561 5.4024 5.4219 5.4761 5.7015 5.9383 6.4950 6.6731 6.7016 6.8592 6.9452 7.0011 7.0061 7.0662 7.0812 7.1400 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9539 -13.8455 -7.8503 -7.4079 -6.2080 -6.0457 -5.1631 -5.1178 -4.2204 -3.9114 -3.4651 -3.4082 -3.3360 -2.9722 -2.7874 -2.7789 -2.7403 -2.7141 -2.4992 -2.4954 -2.4667 -2.4457 -2.2095 -2.2035 -2.1725 -2.0714 -2.0563 -2.0085 -1.9778 -1.8704 -1.8636 -1.8533 -1.8247 -1.8042 -1.6524 -1.6140 -1.6095 -1.5824 -1.5750 -1.5387 -1.5225 -1.5057 -1.4811 -1.4137 -1.3776 -1.2994 -1.2929 -1.2866 -1.2709 -1.2642 -1.2540 -1.2503 -1.2115 -1.1873 -1.1714 -1.1585 -1.1464 -1.1366 -1.0887 -1.0787 -1.0683 -1.0585 -1.0034 -0.9925 -0.9762 -0.9169 -0.8598 -0.8328 -0.8127 -0.7539 -0.7335 -0.7053 -0.7010 -0.6991 -0.6919 -0.6869 -0.6772 -0.6699 -0.6578 -0.6208 -0.5154 -0.5015 -0.4630 -0.4535 -0.4212 -0.4171 -0.3877 -0.3790 -0.3265 -0.3165 -0.2961 -0.2935 -0.2896 -0.2796 -0.2657 -0.2577 -0.2430 -0.2306 -0.1818 -0.1539 -0.1472 -0.0872 -0.0547 -0.0472 -0.0234 -0.0219 -0.0065 -0.0037 0.0019 0.0098 0.0342 0.0404 0.0589 0.0936 0.1135 0.1311 0.1350 0.1511 0.1585 0.1699 0.2137 0.2220 0.2240 0.2280 0.2322 0.2382 0.2646 0.2820 0.3197 0.3339 0.3513 0.3600 0.3758 0.3827 0.3936 0.3986 0.4152 0.4263 0.4472 0.5286 0.5383 0.5569 0.5710 0.5802 0.5901 0.5922 0.5997 0.6081 0.6173 0.6337 0.6420 0.6478 0.6793 0.6936 0.7499 0.7909 0.8031 0.8206 0.8260 0.8322 0.8394 0.8412 0.8477 0.8515 0.8556 0.8617 0.8771 0.9216 0.9697 0.9949 0.9986 1.0072 1.0484 1.0531 1.0593 1.0750 1.1168 1.1288 1.1390 1.1485 1.1639 1.1797 1.2065 1.2202 1.2304 1.2447 1.2597 1.2755 1.3249 1.3289 1.3486 1.3609 1.3628 1.3742 1.3877 1.3937 1.4048 1.4123 1.4211 1.4290 1.4503 1.4601 1.4748 1.4878 1.4913 1.5003 1.5031 1.5201 1.5239 1.5791 1.5853 1.5962 1.6079 1.6103 1.6120 1.6227 1.6289 1.6553 1.6773 1.6857 1.7026 1.7047 1.7129 1.7210 1.7559 1.7756 1.7792 1.7829 1.7869 1.7902 1.8043 1.8107 1.8151 1.8222 1.8329 1.8366 1.8504 1.8633 1.8693 1.8848 1.8881 1.8962 1.9004 1.9021 1.9059 1.9268 1.9317 1.9700 1.9729 1.9810 1.9842 1.9898 2.0181 2.0764 2.0900 2.0987 2.1272 2.1456 2.1934 2.3675 2.3735 2.4132 2.4178 2.5651 2.5725 2.6268 2.6520 2.6799 2.8493 3.0799 3.6011 3.6526 3.8084 3.8425 3.8569 3.9620 4.0994 4.3045 4.7936 4.8911 4.9340 5.1592 5.1723 5.2233 5.3270 5.4253 5.5199 5.7017 5.8787 6.1055 6.2508 6.2988 6.7295 6.7989 6.8674 6.9733 7.1105 7.1911 7.2756 7.3333 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9537 -13.8461 -7.8511 -7.4081 -6.1111 -5.7814 -4.8516 -4.8117 -4.8051 -3.9813 -3.9532 -3.9410 -3.6802 -3.3589 -3.2263 -2.8836 -2.7970 -2.5341 -2.2865 -2.2534 -2.2486 -2.0129 -1.9871 -1.9835 -1.9701 -1.9175 -1.8940 -1.8663 -1.8351 -1.8012 -1.7949 -1.7823 -1.7416 -1.6919 -1.5827 -1.5755 -1.5578 -1.5509 -1.5129 -1.5113 -1.5062 -1.4461 -1.4203 -1.4083 -1.3944 -1.3919 -1.3663 -1.3595 -1.3282 -1.3237 -1.3061 -1.3055 -1.2759 -1.2600 -1.2596 -1.2470 -1.2156 -1.2052 -1.2015 -1.1505 -1.1170 -1.1133 -0.9723 -0.9650 -0.9613 -0.9295 -0.9157 -0.8936 -0.8381 -0.8296 -0.8038 -0.7794 -0.7493 -0.7355 -0.7108 -0.7086 -0.6880 -0.6480 -0.6121 -0.5199 -0.5081 -0.5041 -0.4956 -0.4882 -0.4808 -0.4644 -0.4139 -0.4069 -0.3985 -0.3893 -0.3757 -0.3304 -0.2995 -0.2981 -0.2200 -0.1804 -0.1748 -0.1206 -0.1091 -0.0929 -0.0713 -0.0517 -0.0444 -0.0290 -0.0159 -0.0071 0.0093 0.0264 0.0352 0.0592 0.0645 0.0742 0.0794 0.0827 0.1508 0.1521 0.1725 0.1777 0.1921 0.1976 0.2070 0.2184 0.2310 0.2401 0.2459 0.2676 0.2795 0.2894 0.3013 0.3040 0.3393 0.3489 0.3555 0.3620 0.3638 0.3922 0.4148 0.4199 0.4264 0.4356 0.4948 0.5274 0.5438 0.5526 0.5701 0.5785 0.5846 0.6166 0.6278 0.6350 0.6489 0.6534 0.6561 0.6588 0.6645 0.6916 0.7165 0.7659 0.8033 0.8050 0.8509 0.8532 0.8613 0.8700 0.8824 0.8917 0.8946 0.9033 0.9111 0.9178 0.9207 0.9453 0.9878 1.0045 1.0141 1.0225 1.0600 1.0706 1.0730 1.0775 1.0847 1.1526 1.1570 1.1609 1.1685 1.1954 1.2161 1.2448 1.2545 1.2567 1.2974 1.3060 1.3082 1.3189 1.3224 1.3246 1.3281 1.3333 1.3673 1.3745 1.4060 1.4204 1.4277 1.4781 1.4844 1.4884 1.4982 1.5031 1.5138 1.5407 1.5513 1.5567 1.5609 1.5654 1.5831 1.5919 1.6028 1.6110 1.6277 1.6497 1.6677 1.6972 1.7167 1.7283 1.7421 1.7522 1.7918 1.8150 1.8175 1.8340 1.8397 1.8453 1.8476 1.8553 1.8712 1.8811 1.8834 1.8915 1.8947 1.9072 1.9302 1.9371 1.9479 1.9551 1.9641 1.9664 1.9711 1.9747 1.9794 1.9909 1.9950 1.9993 2.0027 2.0098 2.0159 2.0388 2.0765 2.0858 2.0895 2.1428 2.5816 2.6166 2.6754 2.6949 2.8175 3.1286 3.3525 3.4046 3.7728 3.7837 4.0226 4.0842 4.1058 4.1361 4.3753 4.4092 4.4685 4.4886 4.5169 4.6427 4.6484 4.7291 5.2480 5.5043 5.6164 5.7188 5.7467 5.7619 5.8381 6.0929 6.1379 6.1599 6.2827 6.3628 6.5534 6.6235 6.6620 6.7839 6.9950 7.0325 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9538 -13.8461 -7.8491 -7.4087 -6.2003 -6.0427 -5.1649 -5.1203 -4.2263 -3.9158 -3.4532 -3.4070 -3.3463 -2.9648 -2.7872 -2.7809 -2.7391 -2.7177 -2.4991 -2.4942 -2.4677 -2.4444 -2.2098 -2.2038 -2.1709 -2.0699 -2.0586 -2.0104 -1.9781 -1.8715 -1.8649 -1.8525 -1.8273 -1.8013 -1.6510 -1.6146 -1.6096 -1.5811 -1.5747 -1.5361 -1.5245 -1.5077 -1.4807 -1.4081 -1.3780 -1.3051 -1.2944 -1.2892 -1.2706 -1.2623 -1.2504 -1.2461 -1.2115 -1.1854 -1.1690 -1.1568 -1.1462 -1.1399 -1.0864 -1.0830 -1.0648 -1.0566 -1.0029 -0.9917 -0.9788 -0.9172 -0.8580 -0.8302 -0.8192 -0.7529 -0.7386 -0.7081 -0.7033 -0.7005 -0.6936 -0.6868 -0.6791 -0.6651 -0.6581 -0.6175 -0.5146 -0.4969 -0.4631 -0.4536 -0.4236 -0.4161 -0.3883 -0.3782 -0.3278 -0.3171 -0.2992 -0.2946 -0.2867 -0.2799 -0.2649 -0.2597 -0.2411 -0.2251 -0.1822 -0.1548 -0.1441 -0.0942 -0.0639 -0.0510 -0.0283 -0.0264 -0.0073 0.0075 0.0113 0.0169 0.0273 0.0326 0.0752 0.0792 0.1120 0.1289 0.1319 0.1514 0.1611 0.1766 0.2084 0.2158 0.2228 0.2265 0.2345 0.2393 0.2691 0.2786 0.3197 0.3410 0.3507 0.3622 0.3773 0.3849 0.3913 0.3939 0.4171 0.4244 0.4500 0.5286 0.5390 0.5635 0.5701 0.5847 0.5884 0.5936 0.6018 0.6112 0.6164 0.6288 0.6412 0.6478 0.6787 0.6919 0.7499 0.7915 0.8074 0.8170 0.8216 0.8314 0.8356 0.8458 0.8477 0.8525 0.8582 0.8631 0.8808 0.9115 0.9723 0.9939 0.9977 1.0059 1.0448 1.0516 1.0596 1.0796 1.1096 1.1282 1.1318 1.1485 1.1620 1.1823 1.2152 1.2197 1.2266 1.2467 1.2656 1.2694 1.3214 1.3264 1.3488 1.3630 1.3694 1.3724 1.3865 1.3955 1.4073 1.4122 1.4200 1.4300 1.4448 1.4574 1.4779 1.4880 1.4930 1.4987 1.5012 1.5185 1.5225 1.5796 1.5849 1.5906 1.6072 1.6105 1.6117 1.6229 1.6307 1.6504 1.6776 1.6873 1.7014 1.7048 1.7126 1.7259 1.7548 1.7742 1.7810 1.7821 1.7866 1.7931 1.8039 1.8081 1.8195 1.8207 1.8317 1.8355 1.8519 1.8658 1.8688 1.8863 1.8884 1.8979 1.8986 1.9019 1.9065 1.9265 1.9275 1.9650 1.9743 1.9814 1.9855 1.9922 2.0179 2.0727 2.0878 2.0995 2.1273 2.1430 2.1940 2.3646 2.3766 2.4138 2.4192 2.5610 2.5771 2.6092 2.6532 2.6779 2.8656 3.0748 3.6097 3.6485 3.8098 3.8384 3.8516 3.9239 4.1226 4.2931 4.8272 4.8816 4.9246 5.1636 5.1678 5.2153 5.2527 5.4712 5.5397 5.7099 5.8854 6.1204 6.2514 6.3020 6.7031 6.8468 6.8895 6.9390 7.1127 7.2285 7.3260 7.3581 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9538 -13.8460 -7.8509 -7.4081 -6.1124 -5.7798 -4.8497 -4.8127 -4.8054 -3.9892 -3.9507 -3.9399 -3.6705 -3.3669 -3.2322 -2.8766 -2.7925 -2.5377 -2.2891 -2.2525 -2.2506 -2.0112 -1.9873 -1.9824 -1.9714 -1.9239 -1.8842 -1.8683 -1.8373 -1.8050 -1.7925 -1.7791 -1.7413 -1.6894 -1.5805 -1.5742 -1.5600 -1.5514 -1.5153 -1.5123 -1.5046 -1.4355 -1.4239 -1.3980 -1.3960 -1.3889 -1.3778 -1.3601 -1.3389 -1.3246 -1.3060 -1.2973 -1.2697 -1.2601 -1.2593 -1.2473 -1.2221 -1.2069 -1.1990 -1.1557 -1.1164 -1.1147 -0.9863 -0.9643 -0.9612 -0.9487 -0.9084 -0.8550 -0.8449 -0.8315 -0.7932 -0.7914 -0.7680 -0.7229 -0.7187 -0.6907 -0.6710 -0.6494 -0.6297 -0.5183 -0.5141 -0.5021 -0.4939 -0.4870 -0.4800 -0.4733 -0.4149 -0.4046 -0.4019 -0.3891 -0.3780 -0.3290 -0.2999 -0.2983 -0.2178 -0.1820 -0.1750 -0.1190 -0.1074 -0.0963 -0.0750 -0.0519 -0.0430 -0.0303 -0.0180 -0.0077 0.0061 0.0227 0.0388 0.0599 0.0653 0.0740 0.0800 0.0863 0.1474 0.1538 0.1713 0.1736 0.1806 0.1957 0.2080 0.2150 0.2275 0.2411 0.2474 0.2695 0.2766 0.2856 0.3006 0.3098 0.3405 0.3537 0.3543 0.3635 0.3895 0.4058 0.4155 0.4261 0.4276 0.4318 0.4959 0.5298 0.5438 0.5531 0.5710 0.5792 0.5855 0.6141 0.6216 0.6400 0.6510 0.6544 0.6556 0.6608 0.6663 0.6855 0.7136 0.7506 0.7895 0.8201 0.8386 0.8511 0.8583 0.8650 0.8887 0.8911 0.8964 0.9095 0.9137 0.9174 0.9393 0.9617 0.9861 0.9989 1.0107 1.0239 1.0585 1.0698 1.0746 1.0778 1.1040 1.1510 1.1561 1.1641 1.1678 1.1911 1.2118 1.2464 1.2481 1.2656 1.2860 1.3049 1.3110 1.3149 1.3223 1.3267 1.3293 1.3320 1.3655 1.3725 1.3960 1.4225 1.4311 1.4790 1.4844 1.4917 1.5013 1.5076 1.5173 1.5381 1.5558 1.5575 1.5584 1.5688 1.5804 1.5918 1.6033 1.6134 1.6199 1.6284 1.6651 1.6978 1.7251 1.7292 1.7428 1.7620 1.7912 1.8106 1.8169 1.8331 1.8396 1.8424 1.8520 1.8599 1.8752 1.8798 1.8836 1.8923 1.8996 1.9054 1.9199 1.9405 1.9479 1.9570 1.9635 1.9678 1.9711 1.9736 1.9793 1.9888 1.9947 1.9973 2.0060 2.0108 2.0149 2.0371 2.0749 2.0866 2.0930 2.1202 2.5712 2.6435 2.6684 2.6796 2.8247 3.1033 3.3441 3.3889 3.7768 3.7865 4.0078 4.0905 4.1278 4.1743 4.3650 4.3820 4.4133 4.5072 4.5271 4.6267 4.6495 4.7928 5.2627 5.5684 5.6735 5.7184 5.7441 5.7560 5.8513 6.1022 6.1322 6.1423 6.2428 6.3574 6.4687 6.6406 6.6519 6.6888 7.0175 7.0427 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9447 -13.8379 -7.8462 -7.4003 -6.5634 -6.1052 -5.5283 -4.2275 -3.6941 -3.6694 -3.6648 -3.6623 -3.3419 -2.8537 -2.8481 -2.8457 -2.8075 -2.6065 -2.0777 -2.0752 -2.0350 -2.0344 -1.9112 -1.8793 -1.8752 -1.8696 -1.8571 -1.8538 -1.8363 -1.8328 -1.8270 -1.7880 -1.7880 -1.7653 -1.3338 -1.3042 -1.2731 -1.1918 -1.1464 -1.1382 -1.1373 -1.0909 -1.0907 -1.0277 -1.0116 -1.0106 -0.9934 -0.8484 -0.8167 -0.8029 -0.7966 -0.7687 -0.7372 -0.7254 -0.7024 -0.6502 -0.6427 -0.4923 -0.4801 -0.4752 -0.4570 -0.3763 -0.3128 -0.3105 -0.3084 -0.3074 -0.2120 -0.2038 -0.1961 -0.1926 -0.1891 -0.1828 -0.1773 -0.1761 -0.1688 -0.1596 -0.1070 -0.0929 -0.0736 -0.0536 -0.0445 -0.0427 -0.0392 -0.0050 0.0370 0.0373 0.0375 0.0384 0.1458 0.1503 0.1561 0.1686 0.1732 0.1803 0.1906 0.1955 0.2103 0.3721 0.3779 0.4072 0.4123 0.4392 0.4537 0.4583 0.4865 0.5261 0.5368 0.5528 0.5606 0.5707 0.5803 0.5855 0.5986 0.6272 0.6482 0.6565 0.6720 0.6783 0.7058 0.7256 0.7583 0.7789 0.7973 0.8017 0.8118 0.8242 0.8305 0.8602 0.8728 0.8779 0.8958 0.9845 0.9998 1.0289 1.0319 1.0355 1.0464 1.0513 1.0601 1.1466 1.1481 1.2014 1.2783 1.3094 1.3606 1.3663 1.3790 1.3924 1.3975 1.4098 1.4127 1.4138 1.4139 1.4147 1.4392 1.4535 1.4665 1.4686 1.4764 1.4943 1.4953 1.5057 1.5418 1.5742 1.5780 1.5804 1.5819 1.5881 1.5945 1.6133 1.6427 1.6599 1.6647 1.6783 1.6896 1.7171 1.7212 1.7225 1.7257 1.7374 1.7538 1.7680 1.7715 1.7866 1.8031 1.8104 1.8148 1.8196 1.8268 1.8409 1.8532 1.8750 1.8790 1.8970 1.9148 1.9203 1.9223 1.9308 1.9672 1.9834 1.9840 2.0205 2.0315 2.0610 2.0667 2.1359 2.1607 2.1724 2.1754 2.1811 2.1884 2.1922 2.1946 2.2037 2.2069 2.2117 2.2170 2.2664 2.2682 2.2817 2.3337 2.3542 2.3890 2.4672 2.5109 2.5244 2.5399 2.5625 2.5695 2.5706 2.5781 2.5814 2.5913 2.5936 2.5975 2.6061 2.6068 2.6235 2.6254 2.6425 2.6448 2.6938 2.7178 2.7191 2.7280 2.7337 2.7359 2.7550 2.8194 2.8261 2.8575 2.8592 2.8700 2.8755 2.8776 2.8818 2.8821 2.8831 3.0082 3.0458 3.0612 3.0993 3.1673 3.1902 3.2616 3.2635 3.2811 3.3164 3.4972 3.7281 3.7443 3.7598 3.8289 3.9664 3.9721 3.9788 3.9926 4.2581 4.2680 4.2967 4.3535 4.4608 5.0093 5.3802 5.3974 5.6266 5.6715 5.7118 5.8576 5.9952 6.4752 6.7463 6.7968 6.9461 6.9998 7.0383 7.1116 7.1640 7.2465 7.2776 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9447 -13.8379 -7.8485 -7.3999 -6.2396 -6.0597 -5.2078 -5.1609 -4.2521 -3.9315 -3.4424 -3.4001 -3.3023 -2.9521 -2.7009 -2.6925 -2.6715 -2.6414 -2.3822 -2.2998 -2.2807 -2.2685 -1.8954 -1.8876 -1.8628 -1.8562 -1.8368 -1.7202 -1.6481 -1.6426 -1.6123 -1.5954 -1.4770 -1.4603 -1.2869 -1.1999 -1.1875 -1.1651 -1.1554 -1.1315 -1.0729 -1.0604 -1.0255 -1.0186 -1.0035 -0.9834 -0.9488 -0.8471 -0.8133 -0.7740 -0.7661 -0.7549 -0.7372 -0.7236 -0.7214 -0.7059 -0.6964 -0.6751 -0.6364 -0.6281 -0.6139 -0.5956 -0.5463 -0.5311 -0.4266 -0.4055 -0.3228 -0.2980 -0.2839 -0.2748 -0.2561 -0.2348 -0.2287 -0.2012 -0.1866 -0.1757 -0.1706 -0.1666 -0.1306 -0.0633 0.0434 0.0730 0.0825 0.1015 0.1105 0.1144 0.1343 0.1504 0.1838 0.1941 0.2080 0.2138 0.2368 0.2404 0.2435 0.2519 0.3192 0.3260 0.3682 0.3904 0.4824 0.4956 0.5074 0.5133 0.5276 0.5367 0.5416 0.5513 0.5662 0.5754 0.5935 0.5987 0.6194 0.6654 0.6802 0.6919 0.6980 0.7010 0.7533 0.7594 0.7851 0.7942 0.7979 0.8064 0.8269 0.8428 0.8485 0.8730 0.8888 0.9045 0.9724 0.9944 1.0058 1.0183 1.0312 1.0409 1.0584 1.0828 1.1430 1.1524 1.1601 1.1767 1.1896 1.2064 1.2139 1.2196 1.2404 1.2432 1.2526 1.2621 1.2712 1.2928 1.3205 1.3286 1.3384 1.3806 1.4017 1.4129 1.4204 1.4256 1.4342 1.4635 1.4663 1.4852 1.4934 1.5096 1.5487 1.5670 1.5824 1.5930 1.6077 1.6105 1.6325 1.6408 1.6799 1.6862 1.7052 1.7516 1.7577 1.7664 1.7743 1.8019 1.8298 1.8447 1.8715 1.8734 1.8925 1.9041 1.9226 1.9366 1.9470 1.9623 1.9866 2.0091 2.0253 2.0639 2.0648 2.0720 2.0786 2.0998 2.1186 2.1249 2.1389 2.1653 2.1756 2.1842 2.1934 2.2090 2.2309 2.2360 2.2495 2.2533 2.2617 2.2669 2.2723 2.2761 2.2979 2.3202 2.3474 2.3827 2.4054 2.4135 2.4203 2.4257 2.4331 2.4494 2.4596 2.4664 2.4731 2.4810 2.4856 2.4986 2.5045 2.5129 2.5254 2.5416 2.5690 2.5835 2.5916 2.6115 2.6195 2.6296 2.6402 2.6460 2.6482 2.6519 2.6636 2.6851 2.6960 2.7292 2.7325 2.7444 2.7555 2.8130 2.8597 2.8804 2.8874 2.9230 2.9743 2.9823 2.9968 3.0069 3.0133 3.0985 3.1177 3.1383 3.1871 3.2280 3.3375 3.5431 3.8725 3.9304 4.0308 4.1654 4.2066 4.2417 4.3823 4.6712 4.9297 5.0559 5.1352 5.4272 5.4463 5.4982 5.5122 5.6104 5.6880 5.8503 6.0973 6.1822 6.2970 6.3875 6.8224 6.8920 6.9565 7.0394 7.2209 7.2742 7.3240 7.3511 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9445 -13.8385 -7.8494 -7.4002 -6.1089 -5.8260 -4.8917 -4.8493 -4.8422 -3.9934 -3.9697 -3.9510 -3.6819 -3.3157 -3.1650 -2.8327 -2.7312 -2.3478 -2.1600 -2.0838 -2.0776 -1.6787 -1.6752 -1.6590 -1.6531 -1.6366 -1.5952 -1.5775 -1.5631 -1.5298 -1.5250 -1.4639 -1.4374 -1.4003 -1.1785 -1.1753 -1.1590 -1.1362 -1.1304 -1.1235 -1.1090 -1.0336 -1.0114 -0.9811 -0.9581 -0.9467 -0.9210 -0.9143 -0.9053 -0.9013 -0.8884 -0.8699 -0.7842 -0.7815 -0.7646 -0.7458 -0.7374 -0.7191 -0.7105 -0.6639 -0.6143 -0.5903 -0.5886 -0.5831 -0.5249 -0.5230 -0.4834 -0.4378 -0.3802 -0.3725 -0.2572 -0.2506 -0.2391 -0.2227 -0.2157 -0.1878 -0.1634 -0.1600 -0.1123 -0.0852 -0.0658 -0.0282 -0.0223 -0.0104 0.0299 0.0677 0.1316 0.1391 0.1825 0.1888 0.2165 0.2314 0.2751 0.2760 0.3365 0.3857 0.4045 0.4119 0.4231 0.4409 0.4549 0.4577 0.4683 0.4767 0.5099 0.5611 0.5657 0.5704 0.5776 0.5975 0.6036 0.6110 0.6179 0.6230 0.6477 0.6730 0.7123 0.7814 0.7917 0.8016 0.8082 0.8220 0.8464 0.8571 0.8646 0.8794 0.8978 0.9034 0.9155 0.9204 0.9659 0.9772 1.0068 1.0154 1.0214 1.0384 1.0509 1.0550 1.0592 1.0743 1.0971 1.1483 1.1764 1.1833 1.1900 1.1987 1.2025 1.2087 1.2145 1.2322 1.2403 1.2629 1.2677 1.3122 1.3177 1.3223 1.3382 1.3441 1.4355 1.4420 1.4688 1.4775 1.4940 1.5124 1.5154 1.5241 1.5284 1.5378 1.5513 1.5737 1.5749 1.6165 1.6286 1.6448 1.6537 1.6621 1.6905 1.7108 1.7183 1.7203 1.7252 1.7730 1.7832 1.7834 1.7941 1.8047 1.8242 1.8848 1.9164 1.9319 1.9400 1.9427 1.9598 1.9722 1.9826 1.9861 2.0011 2.0118 2.0197 2.0320 2.0551 2.0730 2.1030 2.1188 2.1249 2.1454 2.1593 2.1694 2.2007 2.2119 2.2225 2.2239 2.2322 2.2362 2.2590 2.2670 2.2784 2.2806 2.3033 2.3215 2.3287 2.3662 2.3690 2.3886 2.4383 2.4521 2.4712 2.4957 2.5167 2.5389 2.5470 2.5548 2.5604 2.5718 2.5875 2.5962 2.5993 2.6023 2.6132 2.6168 2.6360 2.6777 2.6884 2.6990 2.7042 2.7169 2.7211 2.7236 2.7332 2.7426 2.7455 2.7595 2.7697 2.7763 2.7842 2.8057 2.8120 2.8531 2.8614 2.8777 3.0877 3.1142 3.1895 3.2169 3.2612 3.4937 3.7946 3.8430 4.2268 4.2434 4.3090 4.3736 4.4951 4.5211 4.6241 4.7185 4.7343 4.7548 4.7686 4.8897 4.9141 4.9592 5.3290 5.6382 5.7402 5.9543 5.9859 6.0026 6.0400 6.2154 6.3333 6.3951 6.4116 6.4589 6.6284 6.6882 6.8673 6.9521 7.1213 7.1832 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9446 -13.8386 -7.8473 -7.4007 -6.2336 -6.0542 -5.2097 -5.1636 -4.2579 -3.9361 -3.4322 -3.3988 -3.3134 -2.9428 -2.7010 -2.6948 -2.6696 -2.6453 -2.3814 -2.2978 -2.2816 -2.2690 -1.8941 -1.8889 -1.8604 -1.8550 -1.8402 -1.7234 -1.6510 -1.6425 -1.6108 -1.5944 -1.4767 -1.4598 -1.2859 -1.1964 -1.1891 -1.1643 -1.1540 -1.1307 -1.0741 -1.0622 -1.0265 -1.0173 -0.9975 -0.9852 -0.9485 -0.8471 -0.8133 -0.7746 -0.7661 -0.7582 -0.7356 -0.7255 -0.7197 -0.7031 -0.6924 -0.6789 -0.6349 -0.6323 -0.6099 -0.5942 -0.5504 -0.5306 -0.4274 -0.4059 -0.3201 -0.2992 -0.2885 -0.2737 -0.2556 -0.2351 -0.2293 -0.2019 -0.1843 -0.1780 -0.1717 -0.1689 -0.1295 -0.0611 0.0474 0.0719 0.0818 0.1024 0.1102 0.1139 0.1329 0.1514 0.1818 0.1922 0.2081 0.2148 0.2384 0.2437 0.2466 0.2512 0.3190 0.3248 0.3668 0.3914 0.4720 0.4966 0.5025 0.5112 0.5279 0.5330 0.5420 0.5483 0.5773 0.5817 0.5892 0.5945 0.6350 0.6485 0.6770 0.6886 0.6916 0.7060 0.7548 0.7660 0.7883 0.7928 0.7993 0.8084 0.8314 0.8369 0.8487 0.8726 0.8836 0.9013 0.9789 0.9929 1.0058 1.0193 1.0275 1.0415 1.0596 1.0828 1.1414 1.1549 1.1615 1.1784 1.2001 1.2080 1.2151 1.2193 1.2343 1.2419 1.2497 1.2601 1.2727 1.2887 1.3164 1.3246 1.3409 1.3875 1.4039 1.4109 1.4163 1.4265 1.4333 1.4629 1.4671 1.4759 1.4960 1.5050 1.5526 1.5697 1.5777 1.5936 1.6058 1.6118 1.6300 1.6493 1.6760 1.6866 1.6970 1.7485 1.7545 1.7713 1.7783 1.8028 1.8202 1.8430 1.8715 1.8830 1.8961 1.8999 1.9175 1.9360 1.9449 1.9657 1.9814 2.0164 2.0297 2.0588 2.0653 2.0672 2.0801 2.0971 2.1207 2.1251 2.1456 2.1637 2.1719 2.1870 2.1899 2.2051 2.2277 2.2424 2.2494 2.2536 2.2603 2.2671 2.2730 2.2747 2.2943 2.3240 2.3470 2.3843 2.4065 2.4145 2.4212 2.4240 2.4327 2.4487 2.4569 2.4642 2.4766 2.4808 2.4892 2.4978 2.5030 2.5129 2.5276 2.5421 2.5721 2.5754 2.5974 2.6123 2.6222 2.6293 2.6365 2.6458 2.6472 2.6518 2.6628 2.6851 2.6896 2.7302 2.7324 2.7466 2.7558 2.8014 2.8653 2.8768 2.8871 2.9236 2.9708 2.9827 2.9979 3.0062 3.0187 3.0925 3.1165 3.1330 3.1795 3.2336 3.3552 3.5372 3.8836 3.9298 4.0263 4.1419 4.1857 4.2421 4.4052 4.6601 4.9560 5.0660 5.1156 5.3826 5.4383 5.4977 5.5098 5.6205 5.7375 5.8652 6.0924 6.2011 6.2954 6.3924 6.8227 6.8608 6.9902 7.0289 7.2068 7.2868 7.3549 7.4294 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9445 -13.8385 -7.8492 -7.4002 -6.1104 -5.8242 -4.8898 -4.8497 -4.8431 -4.0028 -3.9664 -3.9498 -3.6708 -3.3221 -3.1776 -2.8243 -2.7191 -2.3564 -2.1656 -2.0836 -2.0801 -1.6752 -1.6626 -1.6585 -1.6518 -1.6364 -1.5954 -1.5796 -1.5743 -1.5330 -1.5271 -1.4634 -1.4373 -1.4002 -1.1774 -1.1754 -1.1531 -1.1367 -1.1337 -1.1248 -1.0545 -1.0431 -1.0083 -0.9843 -0.9681 -0.9445 -0.9304 -0.9109 -0.9056 -0.9036 -0.8904 -0.8810 -0.7931 -0.7818 -0.7727 -0.7571 -0.7262 -0.7150 -0.7109 -0.6698 -0.6084 -0.5911 -0.5893 -0.5824 -0.5253 -0.5224 -0.4696 -0.4385 -0.3894 -0.3697 -0.2725 -0.2550 -0.2387 -0.2194 -0.2136 -0.1765 -0.1631 -0.1524 -0.1133 -0.0852 -0.0572 -0.0360 -0.0215 -0.0078 0.0339 0.0448 0.1323 0.1362 0.1780 0.1929 0.2181 0.2282 0.2749 0.2760 0.3420 0.3846 0.4063 0.4101 0.4234 0.4409 0.4535 0.4580 0.4714 0.4775 0.5065 0.5556 0.5633 0.5734 0.5779 0.6019 0.6054 0.6118 0.6168 0.6323 0.6458 0.6682 0.7145 0.7643 0.7904 0.8032 0.8049 0.8244 0.8436 0.8541 0.8682 0.8802 0.8949 0.9053 0.9121 0.9353 0.9715 0.9986 1.0092 1.0149 1.0262 1.0473 1.0520 1.0546 1.0629 1.0756 1.1000 1.1396 1.1737 1.1802 1.1865 1.1900 1.1969 1.2076 1.2185 1.2325 1.2411 1.2609 1.2714 1.3007 1.3196 1.3234 1.3364 1.3463 1.4231 1.4529 1.4657 1.4719 1.4876 1.5129 1.5178 1.5279 1.5327 1.5336 1.5709 1.5736 1.5821 1.6193 1.6228 1.6411 1.6556 1.6582 1.7023 1.7066 1.7179 1.7214 1.7317 1.7711 1.7832 1.7866 1.7929 1.8024 1.8186 1.8774 1.9202 1.9344 1.9400 1.9452 1.9528 1.9700 1.9848 1.9863 1.9992 2.0050 2.0231 2.0331 2.0483 2.0780 2.1035 2.1145 2.1278 2.1481 2.1648 2.1803 2.2038 2.2141 2.2158 2.2224 2.2308 2.2362 2.2448 2.2697 2.2791 2.2860 2.3044 2.3147 2.3263 2.3631 2.3756 2.3814 2.4450 2.4521 2.4711 2.4993 2.5228 2.5390 2.5426 2.5584 2.5689 2.5703 2.5865 2.5968 2.5993 2.6007 2.6112 2.6164 2.6360 2.6787 2.6843 2.6955 2.7065 2.7139 2.7202 2.7251 2.7324 2.7390 2.7506 2.7571 2.7701 2.7782 2.7827 2.7993 2.8104 2.8537 2.8612 2.8645 3.0887 3.1144 3.2076 3.2157 3.2516 3.4639 3.7868 3.8286 4.2309 4.2418 4.3016 4.4126 4.4987 4.5184 4.6092 4.7045 4.7255 4.7513 4.7684 4.8765 4.9190 5.0194 5.3435 5.6968 5.7930 5.9524 5.9795 5.9928 6.0631 6.2163 6.3084 6.3932 6.4049 6.4290 6.5573 6.6692 6.8579 6.8847 7.1330 7.2236 the Fermi energy is 2.5318 ev ! total energy = -4875.89623814 Ry Harris-Foulkes estimate = -4875.89623814 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71123.39353446 Ry hartree contribution = 36102.13598194 Ry xc contribution = -2022.20350443 Ry ewald contribution = 32169.88929488 Ry Dispersion Correction = -2.26257792 Ry smearing contrib. (-TS) = -0.06189815 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.255E-04 4.869E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00002523 0.00033064 0.00789014 atom 2 type 1 force = -0.00012945 -0.00010771 0.00783140 atom 3 type 1 force = 0.00002266 -0.00004933 0.00579286 atom 4 type 1 force = 0.00013261 -0.00002898 0.00678208 atom 5 type 1 force = 0.00313793 -0.00076259 -0.01960266 atom 6 type 1 force = 0.00439166 0.00012833 -0.01935370 atom 7 type 1 force = -0.00049549 -0.00113499 0.00111364 atom 8 type 1 force = -0.00235773 -0.00121114 0.00218518 atom 9 type 1 force = -0.00332593 -0.00239991 0.00615390 atom 10 type 1 force = 0.00232617 0.00586237 0.00608496 atom 11 type 1 force = -0.00327435 -0.00066360 -0.00182516 atom 12 type 1 force = -0.00324822 -0.00163981 -0.00511248 atom 13 type 1 force = -0.00000812 -0.00016122 0.00788923 atom 14 type 1 force = 0.00026378 -0.00002757 0.00792514 atom 15 type 1 force = 0.00017437 0.00003042 0.00612195 atom 16 type 1 force = 0.00027500 -0.00000646 0.00565323 atom 17 type 1 force = 0.00296146 -0.00036375 -0.01879753 atom 18 type 1 force = 0.00213953 -0.00100989 -0.01942984 atom 19 type 1 force = 0.00146182 0.00050634 0.00593692 atom 20 type 1 force = 0.00267682 0.00205259 0.00522891 atom 21 type 1 force = -0.00053005 -0.00012795 0.00334567 atom 22 type 1 force = 0.00127387 0.00223463 0.00013354 atom 23 type 1 force = -0.00129784 -0.00164769 0.00173125 atom 24 type 1 force = 0.00063797 0.00146555 -0.00083458 atom 25 type 1 force = -0.00001170 -0.00014851 0.00793584 atom 26 type 1 force = 0.00041333 -0.00013409 0.00779597 atom 27 type 1 force = 0.00031800 0.00018019 0.00573252 atom 28 type 1 force = 0.00003148 -0.00003550 0.00574511 atom 29 type 1 force = 0.00364742 0.00013710 -0.01922533 atom 30 type 1 force = 0.00336225 -0.00029102 -0.01959336 atom 31 type 1 force = -0.00002488 0.00153217 0.00400931 atom 32 type 1 force = -0.00234415 -0.00071619 0.00555442 atom 33 type 1 force = 0.00110351 0.00059098 -0.00093324 atom 34 type 1 force = -0.00342015 0.00055268 0.00383043 atom 35 type 1 force = 0.00273129 0.00089665 -0.00301689 atom 36 type 1 force = 0.00209232 0.00051765 0.00096154 atom 37 type 1 force = -0.00002635 0.00028060 0.00782724 atom 38 type 1 force = -0.00009011 -0.00005737 0.00786625 atom 39 type 1 force = 0.00010964 -0.00008938 0.00584870 atom 40 type 1 force = -0.00005471 -0.00008346 0.00614005 atom 41 type 1 force = 0.00290012 -0.00103679 -0.01961612 atom 42 type 1 force = 0.00243980 -0.00098095 -0.01861116 atom 43 type 1 force = -0.00055982 0.00056892 0.00355400 atom 44 type 1 force = 0.00144445 0.00012303 0.00255194 atom 45 type 1 force = -0.00152370 0.00029539 0.00035012 atom 46 type 1 force = -0.00200444 0.00168935 -0.00237722 atom 47 type 1 force = -0.00085080 0.00264798 0.00308447 atom 48 type 1 force = 0.00003141 0.00496557 0.00050630 atom 49 type 2 force = -0.00073050 -0.00175328 -0.00125967 atom 50 type 2 force = 0.00061828 0.00687324 0.00149700 atom 51 type 3 force = -0.01353829 -0.01206325 -0.00495822 atom 52 type 3 force = -0.00219349 -0.00047398 0.00447411 atom 53 type 3 force = -0.00034599 -0.00015939 0.00701293 atom 54 type 3 force = -0.00070745 -0.00509663 -0.00553111 Total force = 0.032116 Total SCF correction = 0.000136 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.255E-04 4.869E-04 total stress (Ry/bohr**3) (kbar) P= -25.92 -0.00024043 -0.00000327 -0.00002977 -35.37 -0.48 -4.38 -0.00000327 -0.00024020 -0.00000414 -0.48 -35.33 -0.61 -0.00002977 -0.00000414 -0.00004803 -4.38 -0.61 -7.07 number of scf cycles = 14 number of bfgs steps = 13 energy old = -4875.8941974959 Ry energy new = -4875.8962381358 Ry CASE: energy _new < energy _old new trust radius = 0.0618690078 bohr new conv_thr = 0.0000000014 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.789400008 3.517540898 5.192609465 Ni 3.550118897 1.760395379 5.191304403 Ni 3.561384541 3.509108592 6.891189093 Ni 1.832051710 1.757708867 6.909645191 Ni 1.805313068 3.520755859 8.598694861 Ni 3.641773525 1.756223031 8.707561273 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.790394246 7.029456085 5.188548884 Ni 3.538918275 5.278254122 5.189420143 Ni 3.569415072 7.066590043 6.915164302 Ni 1.813765918 5.269577404 6.899493658 Ni 1.818426383 7.044848740 8.578400530 Ni 3.573020020 5.285257713 8.568584866 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.308168611 3.514911855 5.188130479 Ni 7.070106260 1.755431025 5.184506422 Ni 7.099711579 3.503120303 6.883898522 Ni 5.324730842 1.748755482 6.885972719 Ni 5.371709886 3.563603758 8.498840846 Ni 7.076656966 1.746838397 8.562325130 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.302874919 7.031582021 5.189133415 Ni 7.060320520 5.274129691 5.192233210 Ni 7.094161576 7.026737817 6.890895289 Ni 5.318746661 5.281244797 6.874696071 Ni 5.354458019 6.997966941 8.564865084 Ni 7.098854612 5.260066429 8.572878304 N 4.266600751 2.587676105 10.494900636 N 3.122907757 3.239726846 11.119950289 H 5.021238312 3.316840516 10.409405448 H 4.688978344 1.824928422 11.046903103 H 3.414230258 3.662059822 12.011022481 H 2.422683015 2.512396337 11.297358119 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001076 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001077 negative rho (up, down): 6.827E-04 4.976E-04 total cpu time spent up to now is 10833.6 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 1.202E-03 1.024E-03 total cpu time spent up to now is 10854.8 secs total energy = -4875.89729672 Ry Harris-Foulkes estimate = -4875.89798786 Ry estimated scf accuracy < 0.00241324 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 6.9 negative rho (up, down): 1.072E-03 8.999E-04 total cpu time spent up to now is 10867.8 secs total energy = -4875.89046002 Ry Harris-Foulkes estimate = -4875.90446002 Ry estimated scf accuracy < 1.50598627 Ry total magnetization = 29.78 Bohr mag/cell absolute magnetization = 34.59 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 7.1 negative rho (up, down): 9.894E-04 8.205E-04 total cpu time spent up to now is 10880.9 secs total energy = -4875.89680246 Ry Harris-Foulkes estimate = -4875.89863361 Ry estimated scf accuracy < 0.08831394 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 1.3 negative rho (up, down): 9.401E-04 7.771E-04 total cpu time spent up to now is 10888.2 secs total energy = -4875.89741271 Ry Harris-Foulkes estimate = -4875.89810514 Ry estimated scf accuracy < 0.02735435 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 1.0 negative rho (up, down): 8.739E-04 7.141E-04 total cpu time spent up to now is 10895.4 secs total energy = -4875.89771523 Ry Harris-Foulkes estimate = -4875.89784037 Ry estimated scf accuracy < 0.00196574 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 1.0 negative rho (up, down): 7.790E-04 6.212E-04 total cpu time spent up to now is 10902.5 secs total energy = -4875.89768596 Ry Harris-Foulkes estimate = -4875.89789774 Ry estimated scf accuracy < 0.00369108 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 2.0 negative rho (up, down): 7.499E-04 5.942E-04 total cpu time spent up to now is 10910.6 secs total energy = -4875.89776790 Ry Harris-Foulkes estimate = -4875.89781827 Ry estimated scf accuracy < 0.00078706 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 1.0 negative rho (up, down): 7.141E-04 5.609E-04 total cpu time spent up to now is 10917.8 secs total energy = -4875.89779320 Ry Harris-Foulkes estimate = -4875.89780389 Ry estimated scf accuracy < 0.00019443 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-08, avg # of iterations = 1.0 negative rho (up, down): 6.747E-04 5.285E-04 total cpu time spent up to now is 10924.9 secs total energy = -4875.89779252 Ry Harris-Foulkes estimate = -4875.89782060 Ry estimated scf accuracy < 0.00060418 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-08, avg # of iterations = 2.0 negative rho (up, down): 6.696E-04 5.214E-04 total cpu time spent up to now is 10932.8 secs total energy = -4875.89780231 Ry Harris-Foulkes estimate = -4875.89781554 Ry estimated scf accuracy < 0.00013351 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 1.0 negative rho (up, down): 6.517E-04 5.083E-04 total cpu time spent up to now is 10939.9 secs total energy = -4875.89781105 Ry Harris-Foulkes estimate = -4875.89781428 Ry estimated scf accuracy < 0.00009977 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.440E-04 5.024E-04 total cpu time spent up to now is 10947.1 secs total energy = -4875.89780880 Ry Harris-Foulkes estimate = -4875.89781970 Ry estimated scf accuracy < 0.00047198 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.395E-04 4.981E-04 total cpu time spent up to now is 10954.2 secs total energy = -4875.89780758 Ry Harris-Foulkes estimate = -4875.89782403 Ry estimated scf accuracy < 0.00175543 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.371E-04 4.951E-04 total cpu time spent up to now is 10961.5 secs total energy = -4875.89781532 Ry Harris-Foulkes estimate = -4875.89781691 Ry estimated scf accuracy < 0.00002938 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 1.0 negative rho (up, down): 6.340E-04 4.928E-04 total cpu time spent up to now is 10968.6 secs total energy = -4875.89781438 Ry Harris-Foulkes estimate = -4875.89781894 Ry estimated scf accuracy < 0.00022810 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.912E-04 total cpu time spent up to now is 10975.7 secs total energy = -4875.89781652 Ry Harris-Foulkes estimate = -4875.89781748 Ry estimated scf accuracy < 0.00001830 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.70E-09, avg # of iterations = 1.0 negative rho (up, down): 6.298E-04 4.902E-04 total cpu time spent up to now is 10982.9 secs total energy = -4875.89781696 Ry Harris-Foulkes estimate = -4875.89781749 Ry estimated scf accuracy < 0.00001186 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 negative rho (up, down): 6.288E-04 4.895E-04 total cpu time spent up to now is 10990.0 secs total energy = -4875.89781735 Ry Harris-Foulkes estimate = -4875.89781747 Ry estimated scf accuracy < 0.00000255 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 1.0 negative rho (up, down): 6.280E-04 4.896E-04 total cpu time spent up to now is 10997.2 secs total energy = -4875.89781736 Ry Harris-Foulkes estimate = -4875.89781762 Ry estimated scf accuracy < 0.00000540 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 2.0 negative rho (up, down): 6.276E-04 4.893E-04 total cpu time spent up to now is 11005.0 secs total energy = -4875.89781746 Ry Harris-Foulkes estimate = -4875.89781756 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.891E-04 total cpu time spent up to now is 11012.1 secs total energy = -4875.89781747 Ry Harris-Foulkes estimate = -4875.89781759 Ry estimated scf accuracy < 0.00000191 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 1.0 negative rho (up, down): 6.271E-04 4.891E-04 total cpu time spent up to now is 11019.2 secs total energy = -4875.89781749 Ry Harris-Foulkes estimate = -4875.89781759 Ry estimated scf accuracy < 0.00000127 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 1.0 negative rho (up, down): 6.269E-04 4.890E-04 total cpu time spent up to now is 11026.5 secs total energy = -4875.89781751 Ry Harris-Foulkes estimate = -4875.89781756 Ry estimated scf accuracy < 0.00000123 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.886E-04 total cpu time spent up to now is 11033.6 secs total energy = -4875.89781744 Ry Harris-Foulkes estimate = -4875.89781765 Ry estimated scf accuracy < 0.00002466 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.885E-04 total cpu time spent up to now is 11040.7 secs total energy = -4875.89781754 Ry Harris-Foulkes estimate = -4875.89781757 Ry estimated scf accuracy < 0.00000157 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 1.0 negative rho (up, down): 6.266E-04 4.885E-04 total cpu time spent up to now is 11047.8 secs total energy = -4875.89781755 Ry Harris-Foulkes estimate = -4875.89781757 Ry estimated scf accuracy < 0.00000079 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.0 negative rho (up, down): 6.266E-04 4.883E-04 total cpu time spent up to now is 11055.0 secs total energy = -4875.89781756 Ry Harris-Foulkes estimate = -4875.89781757 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.265E-04 4.882E-04 total cpu time spent up to now is 11062.1 secs total energy = -4875.89781757 Ry Harris-Foulkes estimate = -4875.89781757 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.265E-04 4.881E-04 total cpu time spent up to now is 11069.3 secs total energy = -4875.89781758 Ry Harris-Foulkes estimate = -4875.89781758 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.880E-04 total cpu time spent up to now is 11076.4 secs total energy = -4875.89781758 Ry Harris-Foulkes estimate = -4875.89781758 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.879E-04 total cpu time spent up to now is 11083.5 secs total energy = -4875.89781758 Ry Harris-Foulkes estimate = -4875.89781758 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.53E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.878E-04 total cpu time spent up to now is 11090.6 secs total energy = -4875.89781759 Ry Harris-Foulkes estimate = -4875.89781758 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.53E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.878E-04 total cpu time spent up to now is 11097.6 secs total energy = -4875.89781759 Ry Harris-Foulkes estimate = -4875.89781759 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.53E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.878E-04 total cpu time spent up to now is 11104.7 secs total energy = -4875.89781759 Ry Harris-Foulkes estimate = -4875.89781759 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.53E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.877E-04 total cpu time spent up to now is 11111.9 secs total energy = -4875.89781759 Ry Harris-Foulkes estimate = -4875.89781759 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.53E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.876E-04 total cpu time spent up to now is 11119.1 secs total energy = -4875.89781759 Ry Harris-Foulkes estimate = -4875.89781759 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.876E-04 total cpu time spent up to now is 11126.3 secs total energy = -4875.89781759 Ry Harris-Foulkes estimate = -4875.89781759 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.876E-04 total cpu time spent up to now is 11133.3 secs total energy = -4875.89781759 Ry Harris-Foulkes estimate = -4875.89781759 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.876E-04 total cpu time spent up to now is 11140.4 secs total energy = -4875.89781760 Ry Harris-Foulkes estimate = -4875.89781759 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.27E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.875E-04 total cpu time spent up to now is 11147.6 secs total energy = -4875.89781760 Ry Harris-Foulkes estimate = -4875.89781760 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.875E-04 total cpu time spent up to now is 11154.7 secs total energy = -4875.89781760 Ry Harris-Foulkes estimate = -4875.89781760 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.68E-13, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.875E-04 total cpu time spent up to now is 11161.8 secs total energy = -4875.89781760 Ry Harris-Foulkes estimate = -4875.89781760 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.875E-04 total cpu time spent up to now is 11169.0 secs total energy = -4875.89781760 Ry Harris-Foulkes estimate = -4875.89781760 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.875E-04 total cpu time spent up to now is 11176.2 secs total energy = -4875.89781760 Ry Harris-Foulkes estimate = -4875.89781760 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.265E-04 4.875E-04 total cpu time spent up to now is 11183.3 secs total energy = -4875.89781760 Ry Harris-Foulkes estimate = -4875.89781760 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.875E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7187 constr: 0.0000 atom: 3 charge: 7.3376 magn: 0.6512 constr: 0.0000 atom: 4 charge: 7.3377 magn: 0.6518 constr: 0.0000 atom: 5 charge: 7.3438 magn: 0.6130 constr: 0.0000 atom: 6 charge: 7.3438 magn: 0.6193 constr: 0.0000 atom: 7 charge: 7.3269 magn: 0.6105 constr: 0.0000 atom: 8 charge: 7.3223 magn: 0.6134 constr: 0.0000 atom: 9 charge: 7.2310 magn: 0.6371 constr: 0.0000 atom: 10 charge: 7.2512 magn: 0.6264 constr: 0.0000 atom: 11 charge: 6.9944 magn: 0.6720 constr: 0.0000 atom: 12 charge: 7.2136 magn: 0.5897 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7186 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 15 charge: 7.3376 magn: 0.6497 constr: 0.0000 atom: 16 charge: 7.3378 magn: 0.6464 constr: 0.0000 atom: 17 charge: 7.3438 magn: 0.6194 constr: 0.0000 atom: 18 charge: 7.3440 magn: 0.6075 constr: 0.0000 atom: 19 charge: 7.3227 magn: 0.6175 constr: 0.0000 atom: 20 charge: 7.3231 magn: 0.6148 constr: 0.0000 atom: 21 charge: 7.2776 magn: 0.6191 constr: 0.0000 atom: 22 charge: 7.2711 magn: 0.6281 constr: 0.0000 atom: 23 charge: 7.2123 magn: 0.6948 constr: 0.0000 atom: 24 charge: 7.2223 magn: 0.6853 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7220 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7189 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6535 constr: 0.0000 atom: 28 charge: 7.3378 magn: 0.6450 constr: 0.0000 atom: 29 charge: 7.3440 magn: 0.6139 constr: 0.0000 atom: 30 charge: 7.3437 magn: 0.6193 constr: 0.0000 atom: 31 charge: 7.3214 magn: 0.6049 constr: 0.0000 atom: 32 charge: 7.3203 magn: 0.6197 constr: 0.0000 atom: 33 charge: 7.2766 magn: 0.6342 constr: 0.0000 atom: 34 charge: 7.2644 magn: 0.6383 constr: 0.0000 atom: 35 charge: 7.1863 magn: 0.6038 constr: 0.0000 atom: 36 charge: 7.2464 magn: 0.6822 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7215 constr: 0.0000 atom: 39 charge: 7.3377 magn: 0.6498 constr: 0.0000 atom: 40 charge: 7.3378 magn: 0.6462 constr: 0.0000 atom: 41 charge: 7.3438 magn: 0.6136 constr: 0.0000 atom: 42 charge: 7.3438 magn: 0.6133 constr: 0.0000 atom: 43 charge: 7.3252 magn: 0.6106 constr: 0.0000 atom: 44 charge: 7.3282 magn: 0.6215 constr: 0.0000 atom: 45 charge: 7.2905 magn: 0.6309 constr: 0.0000 atom: 46 charge: 7.2786 magn: 0.6268 constr: 0.0000 atom: 47 charge: 7.2185 magn: 0.6907 constr: 0.0000 atom: 48 charge: 7.2083 magn: 0.6927 constr: 0.0000 atom: 49 charge: 0.8815 magn: 0.0020 constr: 0.0000 atom: 50 charge: 1.0615 magn: -0.0009 constr: 0.0000 atom: 51 charge: 0.1961 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.3092 magn: 0.0002 constr: 0.0000 atom: 53 charge: 0.5024 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4288 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 11190.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9093 -13.8599 -7.8126 -7.3688 -6.5169 -6.1040 -5.4886 -4.1979 -3.6933 -3.6639 -3.6585 -3.6543 -3.3668 -2.8808 -2.8755 -2.8716 -2.8414 -2.6905 -2.4138 -2.4101 -2.3865 -2.3858 -2.1959 -2.1910 -2.1820 -2.1239 -2.1217 -2.0913 -2.0601 -2.0597 -1.9845 -1.9759 -1.9730 -1.9127 -1.7287 -1.7269 -1.7055 -1.6861 -1.6843 -1.5398 -1.4738 -1.4317 -1.4316 -1.3642 -1.3408 -1.3356 -1.3324 -1.3256 -1.2967 -1.2929 -1.1925 -1.1830 -1.1704 -1.1608 -1.1414 -1.1359 -0.9856 -0.9144 -0.9025 -0.8992 -0.8952 -0.8908 -0.8778 -0.8650 -0.8594 -0.8491 -0.7591 -0.7529 -0.7452 -0.7442 -0.7357 -0.7275 -0.7187 -0.7124 -0.7071 -0.6845 -0.6599 -0.6563 -0.6491 -0.6456 -0.6322 -0.6265 -0.6091 -0.5760 -0.5197 -0.5192 -0.5183 -0.5162 -0.4312 -0.3628 -0.3574 -0.3515 -0.3365 -0.3078 -0.3018 -0.2943 -0.2876 -0.1563 -0.1532 -0.1401 -0.1381 -0.1311 -0.1118 -0.0952 -0.0817 -0.0746 -0.0176 -0.0135 -0.0020 0.0013 0.0020 0.0101 0.0161 0.0305 0.0564 0.0593 0.0749 0.0832 0.0891 0.1061 0.1390 0.1539 0.1542 0.2153 0.2187 0.2377 0.2410 0.2508 0.2570 0.2682 0.2857 0.3840 0.3912 0.3984 0.4167 0.4325 0.4357 0.5574 0.5768 0.5955 0.6110 0.6341 0.6610 0.6926 0.6934 0.6948 0.6955 0.7042 0.7214 0.7374 0.7478 0.7594 0.7697 0.7744 0.7779 0.7941 0.8045 0.8241 0.8498 0.8629 0.8923 0.9088 0.9103 0.9206 0.9424 0.9702 0.9734 0.9832 0.9848 1.0031 1.0085 1.0089 1.0128 1.0160 1.0353 1.0565 1.0660 1.0810 1.0869 1.0935 1.0979 1.1062 1.1119 1.1489 1.1595 1.1755 1.1798 1.1933 1.2045 1.2069 1.2156 1.2274 1.2456 1.2629 1.2673 1.2738 1.2785 1.3202 1.3647 1.3753 1.3789 1.4127 1.4295 1.4332 1.4372 1.4405 1.4446 1.4491 1.4506 1.4586 1.4601 1.5387 1.5849 1.5916 1.6060 1.6174 1.6347 1.6404 1.6489 1.6736 1.7052 1.7115 1.7506 1.7586 1.7781 1.7846 1.7898 1.7905 1.7986 1.8028 1.8080 1.8408 1.8434 1.8679 1.8777 1.9012 1.9328 1.9383 1.9401 1.9509 1.9632 1.9665 1.9673 1.9781 1.9812 1.9847 1.9944 2.0582 2.0653 2.0691 2.0735 2.0840 2.0862 2.0922 2.0933 2.1021 2.1155 2.1784 2.3463 2.3494 2.6824 2.6954 2.7056 2.7121 2.7341 2.7636 2.7777 2.8831 3.2559 3.3189 3.3273 3.3457 3.4077 3.4664 3.5021 3.5036 3.5509 3.8255 3.8360 3.8696 4.0754 4.3695 4.9994 5.3518 5.3542 5.3976 5.4217 5.4720 5.7002 5.9400 6.4950 6.6793 6.7199 6.8455 6.9426 6.9970 7.0055 7.0710 7.0776 7.0778 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9093 -13.8599 -7.8149 -7.3683 -6.2082 -6.0461 -5.1679 -5.1200 -4.2247 -3.9089 -3.4560 -3.4104 -3.3231 -2.9731 -2.7896 -2.7807 -2.7447 -2.7173 -2.5024 -2.4986 -2.4678 -2.4486 -2.2132 -2.2072 -2.1746 -2.0749 -2.0596 -2.0109 -1.9815 -1.8736 -1.8662 -1.8566 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0.8539 0.8593 0.8745 0.9204 0.9678 0.9920 0.9962 1.0044 1.0453 1.0502 1.0557 1.0714 1.1150 1.1256 1.1355 1.1451 1.1603 1.1769 1.2036 1.2169 1.2269 1.2419 1.2558 1.2732 1.3213 1.3260 1.3452 1.3571 1.3595 1.3712 1.3842 1.3907 1.4014 1.4096 1.4168 1.4255 1.4473 1.4571 1.4716 1.4838 1.4876 1.4972 1.4998 1.5174 1.5201 1.5761 1.5826 1.5935 1.6049 1.6067 1.6090 1.6190 1.6258 1.6511 1.6738 1.6821 1.6996 1.7014 1.7095 1.7178 1.7523 1.7727 1.7753 1.7797 1.7842 1.7866 1.8011 1.8068 1.8116 1.8198 1.8303 1.8330 1.8477 1.8606 1.8666 1.8817 1.8854 1.8931 1.8974 1.8997 1.9033 1.9245 1.9288 1.9675 1.9693 1.9776 1.9805 1.9873 2.0157 2.0721 2.0876 2.0960 2.1242 2.1446 2.1905 2.3644 2.3703 2.4103 2.4149 2.5627 2.5699 2.6249 2.6496 2.6768 2.8474 3.0759 3.5981 3.6499 3.8055 3.8396 3.8542 3.9599 4.1001 4.3018 4.7892 4.8880 4.9327 5.1565 5.1690 5.2199 5.3263 5.4243 5.5178 5.7039 5.8753 6.1093 6.2492 6.3013 6.7274 6.8003 6.8742 6.9736 7.1090 7.1932 7.2772 7.3359 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9092 -13.8605 -7.8157 -7.3686 -6.1100 -5.7833 -4.8561 -4.8144 -4.8066 -3.9834 -3.9577 -3.9432 -3.6734 -3.3501 -3.2212 -2.8864 -2.7980 -2.5370 -2.2884 -2.2556 -2.2508 -2.0151 -1.9888 -1.9860 -1.9723 -1.9200 -1.8970 -1.8693 -1.8389 -1.8051 -1.7983 -1.7851 -1.7438 -1.6956 -1.5854 -1.5780 -1.5616 -1.5523 -1.5152 -1.5133 -1.5088 -1.4531 -1.4272 -1.4148 -1.3980 -1.3949 -1.3707 -1.3649 -1.3322 -1.3269 -1.3104 -1.3088 -1.2796 -1.2627 -1.2621 -1.2507 -1.2193 -1.2076 -1.2035 -1.1550 -1.1198 -1.1153 -0.9807 -0.9689 -0.9643 -0.9348 -0.9297 -0.9054 -0.8435 -0.8351 -0.8068 -0.7840 -0.7565 -0.7401 -0.7159 -0.7131 -0.6915 -0.6517 -0.6224 -0.5236 -0.5115 -0.5057 -0.4995 -0.4924 -0.4848 -0.4693 -0.4176 -0.4105 -0.4031 -0.3930 -0.3809 -0.3331 -0.3027 -0.3015 -0.2238 -0.1826 -0.1777 -0.1247 -0.1131 -0.0965 -0.0743 -0.0550 -0.0463 -0.0320 -0.0189 -0.0090 0.0068 0.0220 0.0314 0.0548 0.0619 0.0708 0.0769 0.0786 0.1479 0.1501 0.1688 0.1745 0.1892 0.1952 0.2051 0.2152 0.2296 0.2377 0.2443 0.2641 0.2761 0.2851 0.2983 0.3005 0.3368 0.3455 0.3533 0.3591 0.3605 0.3896 0.4112 0.4167 0.4231 0.4345 0.4900 0.5239 0.5398 0.5474 0.5645 0.5751 0.5813 0.6140 0.6227 0.6302 0.6458 0.6499 0.6527 0.6553 0.6606 0.6886 0.7139 0.7618 0.7996 0.8023 0.8479 0.8502 0.8584 0.8663 0.8793 0.8884 0.8914 0.9001 0.9089 0.9144 0.9170 0.9427 0.9827 1.0023 1.0118 1.0205 1.0576 1.0675 1.0706 1.0754 1.0833 1.1516 1.1545 1.1591 1.1653 1.1923 1.2134 1.2410 1.2511 1.2537 1.2935 1.3028 1.3042 1.3150 1.3191 1.3208 1.3251 1.3299 1.3642 1.3717 1.4036 1.4170 1.4243 1.4743 1.4813 1.4858 1.4939 1.5004 1.5099 1.5374 1.5472 1.5532 1.5569 1.5624 1.5797 1.5881 1.5996 1.6073 1.6254 1.6455 1.6645 1.6936 1.7133 1.7251 1.7395 1.7484 1.7888 1.8117 1.8145 1.8308 1.8365 1.8433 1.8450 1.8519 1.8684 1.8782 1.8805 1.8877 1.8917 1.9036 1.9267 1.9337 1.9453 1.9521 1.9618 1.9635 1.9680 1.9714 1.9769 1.9875 1.9917 1.9967 2.0005 2.0063 2.0132 2.0360 2.0739 2.0827 2.0863 2.1427 2.5796 2.6137 2.6726 2.6918 2.8146 3.1270 3.3486 3.4007 3.7687 3.7819 4.0199 4.0831 4.1014 4.1335 4.3733 4.4068 4.4676 4.4887 4.5134 4.6399 4.6454 4.7266 5.2463 5.5072 5.6200 5.7137 5.7435 5.7590 5.8359 6.0932 6.1353 6.1568 6.2824 6.3656 6.5513 6.6259 6.6585 6.7833 6.9945 7.0303 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9092 -13.8605 -7.8137 -7.3692 -6.2008 -6.0430 -5.1696 -5.1226 -4.2304 -3.9133 -3.4454 -3.4089 -3.3333 -2.9646 -2.7894 -2.7823 -2.7431 -2.7219 -2.5021 -2.4976 -2.4693 -2.4467 -2.2140 -2.2071 -2.1729 -2.0739 -2.0617 -2.0126 -1.9818 -1.8746 -1.8684 -1.8556 -1.8308 -1.8043 -1.6553 -1.6172 -1.6117 -1.5830 -1.5766 -1.5397 -1.5275 -1.5115 -1.4845 -1.4151 -1.3831 -1.3085 -1.2965 -1.2917 -1.2748 -1.2660 -1.2539 -1.2490 -1.2165 -1.1905 -1.1726 -1.1604 -1.1487 -1.1421 -1.0929 -1.0885 -1.0690 -1.0614 -1.0067 -0.9961 -0.9833 -0.9257 -0.8768 -0.8333 -0.8258 -0.7558 -0.7434 -0.7111 -0.7060 -0.7040 -0.6968 -0.6900 -0.6828 -0.6720 -0.6625 -0.6223 -0.5203 -0.5010 -0.4663 -0.4582 -0.4285 -0.4180 -0.3913 -0.3832 -0.3313 -0.3205 -0.3017 -0.2986 -0.2909 -0.2829 -0.2666 -0.2638 -0.2442 -0.2278 -0.1880 -0.1577 -0.1496 -0.0965 -0.0668 -0.0546 -0.0312 -0.0288 -0.0113 0.0051 0.0079 0.0145 0.0231 0.0281 0.0688 0.0735 0.1099 0.1256 0.1295 0.1494 0.1588 0.1749 0.2058 0.2126 0.2202 0.2238 0.2307 0.2366 0.2661 0.2765 0.3167 0.3386 0.3474 0.3600 0.3744 0.3828 0.3879 0.3901 0.4139 0.4216 0.4453 0.5236 0.5345 0.5603 0.5672 0.5800 0.5847 0.5899 0.5969 0.6088 0.6130 0.6250 0.6380 0.6442 0.6746 0.6882 0.7446 0.7872 0.8052 0.8149 0.8194 0.8279 0.8329 0.8432 0.8454 0.8497 0.8555 0.8606 0.8789 0.9080 0.9704 0.9905 0.9950 1.0038 1.0403 1.0490 1.0554 1.0765 1.1071 1.1252 1.1293 1.1451 1.1594 1.1801 1.2122 1.2154 1.2235 1.2420 1.2618 1.2671 1.3188 1.3230 1.3462 1.3599 1.3659 1.3690 1.3833 1.3921 1.4039 1.4090 1.4156 1.4269 1.4418 1.4546 1.4741 1.4847 1.4899 1.4956 1.4963 1.5160 1.5198 1.5766 1.5820 1.5878 1.6047 1.6067 1.6085 1.6191 1.6273 1.6470 1.6744 1.6841 1.6983 1.7014 1.7090 1.7231 1.7510 1.7714 1.7773 1.7788 1.7832 1.7890 1.8007 1.8044 1.8160 1.8178 1.8291 1.8325 1.8495 1.8632 1.8663 1.8836 1.8854 1.8945 1.8956 1.8994 1.9040 1.9240 1.9250 1.9628 1.9706 1.9780 1.9820 1.9890 2.0155 2.0683 2.0861 2.0969 2.1240 2.1418 2.1909 2.3616 2.3731 2.4108 2.4160 2.5588 2.5737 2.6068 2.6507 2.6756 2.8636 3.0708 3.6078 3.6445 3.8076 3.8348 3.8500 3.9217 4.1235 4.2913 4.8226 4.8785 4.9232 5.1609 5.1656 5.2127 5.2545 5.4679 5.5382 5.7078 5.8843 6.1198 6.2498 6.3030 6.7070 6.8462 6.8903 6.9486 7.1076 7.2256 7.3257 7.3591 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9092 -13.8604 -7.8155 -7.3686 -6.1113 -5.7817 -4.8543 -4.8168 -4.8055 -3.9918 -3.9546 -3.9420 -3.6641 -3.3562 -3.2290 -2.8793 -2.7930 -2.5410 -2.2909 -2.2549 -2.2528 -2.0133 -1.9889 -1.9850 -1.9733 -1.9267 -1.8866 -1.8714 -1.8403 -1.8102 -1.7952 -1.7821 -1.7435 -1.6929 -1.5838 -1.5772 -1.5646 -1.5518 -1.5188 -1.5135 -1.5069 -1.4416 -1.4301 -1.4031 -1.4010 -1.3932 -1.3834 -1.3639 -1.3431 -1.3282 -1.3092 -1.3005 -1.2743 -1.2627 -1.2621 -1.2510 -1.2257 -1.2089 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1.3192 1.3226 1.3258 1.3291 1.3627 1.3698 1.3932 1.4200 1.4280 1.4753 1.4802 1.4882 1.4969 1.5060 1.5141 1.5345 1.5520 1.5541 1.5549 1.5653 1.5766 1.5884 1.5993 1.6096 1.6172 1.6252 1.6620 1.6951 1.7213 1.7264 1.7393 1.7585 1.7883 1.8073 1.8135 1.8297 1.8362 1.8403 1.8494 1.8564 1.8724 1.8766 1.8802 1.8895 1.8965 1.9013 1.9170 1.9372 1.9458 1.9543 1.9607 1.9647 1.9682 1.9705 1.9765 1.9855 1.9917 1.9947 2.0026 2.0085 2.0119 2.0341 2.0724 2.0836 2.0909 2.1198 2.5689 2.6415 2.6651 2.6770 2.8220 3.1019 3.3399 3.3847 3.7730 3.7842 4.0060 4.0879 4.1240 4.1713 4.3637 4.3809 4.4126 4.5044 4.5250 4.6236 4.6467 4.7899 5.2578 5.5785 5.6689 5.7141 5.7413 5.7530 5.8493 6.1006 6.1314 6.1394 6.2455 6.3605 6.4681 6.6401 6.6503 6.6864 7.0155 7.0416 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9002 -13.8527 -7.8107 -7.3609 -6.5650 -6.1050 -5.5334 -4.2274 -3.6953 -3.6720 -3.6664 -3.6629 -3.3163 -2.8591 -2.8527 -2.8500 -2.8109 -2.6076 -2.0792 -2.0769 -2.0385 -2.0379 -1.9169 -1.8814 -1.8775 -1.8729 -1.8613 -1.8573 -1.8381 -1.8351 -1.8299 -1.7910 -1.7908 -1.7667 -1.3389 -1.3084 -1.2919 -1.1964 -1.1505 -1.1399 -1.1392 -1.0941 -1.0939 -1.0316 -1.0141 -1.0117 -0.9959 -0.8588 -0.8216 -0.8074 -0.8017 -0.7739 -0.7454 -0.7300 -0.7083 -0.6728 -0.6500 -0.4967 -0.4858 -0.4797 -0.4620 -0.3787 -0.3149 -0.3122 -0.3098 -0.3062 -0.2160 -0.2090 -0.1982 -0.1938 -0.1918 -0.1882 -0.1804 -0.1765 -0.1705 -0.1638 -0.1155 -0.1024 -0.0807 -0.0566 -0.0473 -0.0451 -0.0426 -0.0124 0.0337 0.0340 0.0343 0.0351 0.1405 0.1484 0.1522 0.1684 0.1727 0.1788 0.1875 0.1926 0.2054 0.3672 0.3734 0.4025 0.4075 0.4309 0.4486 0.4549 0.4850 0.5216 0.5321 0.5492 0.5564 0.5680 0.5755 0.5804 0.5919 0.6213 0.6463 0.6535 0.6689 0.6759 0.7024 0.7222 0.7555 0.7768 0.7943 0.7972 0.8088 0.8223 0.8276 0.8576 0.8699 0.8753 0.8940 0.9804 0.9956 1.0250 1.0271 1.0306 1.0420 1.0466 1.0551 1.1421 1.1439 1.2011 1.2723 1.3036 1.3566 1.3655 1.3765 1.3872 1.3945 1.4041 1.4093 1.4103 1.4105 1.4113 1.4370 1.4497 1.4643 1.4660 1.4733 1.4890 1.4911 1.5027 1.5385 1.5696 1.5730 1.5757 1.5795 1.5842 1.5918 1.6062 1.6370 1.6555 1.6634 1.6765 1.6878 1.7121 1.7168 1.7192 1.7235 1.7331 1.7499 1.7637 1.7704 1.7855 1.8012 1.8076 1.8120 1.8142 1.8267 1.8380 1.8476 1.8725 1.8748 1.8945 1.9114 1.9168 1.9190 1.9267 1.9628 1.9802 1.9811 2.0172 2.0272 2.0583 2.0634 2.1300 2.1574 2.1678 2.1711 2.1759 2.1849 2.1878 2.1901 2.1983 2.2037 2.2071 2.2137 2.2621 2.2649 2.2784 2.3299 2.3508 2.3868 2.4633 2.5069 2.5204 2.5369 2.5596 2.5654 2.5665 2.5745 2.5786 2.5885 2.5910 2.5943 2.6022 2.6040 2.6200 2.6222 2.6392 2.6415 2.6911 2.7145 2.7160 2.7247 2.7304 2.7323 2.7534 2.8138 2.8241 2.8526 2.8540 2.8672 2.8730 2.8763 2.8784 2.8791 2.8802 3.0027 3.0431 3.0596 3.0966 3.1607 3.1869 3.2599 3.2618 3.2781 3.3141 3.4966 3.7236 3.7409 3.7561 3.8268 3.9623 3.9688 3.9762 3.9897 4.2543 4.2649 4.2944 4.3517 4.4571 5.0097 5.3781 5.3958 5.6239 5.6716 5.7080 5.8574 5.9955 6.4753 6.7588 6.8090 6.9384 6.9947 7.0356 7.1055 7.1677 7.2414 7.2742 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9002 -13.8527 -7.8130 -7.3604 -6.2406 -6.0602 -5.2126 -5.1631 -4.2565 -3.9297 -3.4364 -3.4024 -3.2859 -2.9518 -2.7035 -2.6944 -2.6760 -2.6446 -2.3845 -2.3021 -2.2846 -2.2720 -1.8992 -1.8912 -1.8665 -1.8587 -1.8396 -1.7240 -1.6517 -1.6454 -1.6166 -1.5986 -1.4804 -1.4629 -1.2917 -1.2075 -1.1921 -1.1691 -1.1588 -1.1347 -1.0805 -1.0702 -1.0280 -1.0211 -1.0071 -0.9866 -0.9540 -0.8562 -0.8168 -0.7811 -0.7687 -0.7579 -0.7471 -0.7269 -0.7245 -0.7109 -0.7015 -0.6824 -0.6408 -0.6337 -0.6177 -0.6006 -0.5599 -0.5350 -0.4316 -0.4100 -0.3245 -0.3008 -0.2875 -0.2805 -0.2606 -0.2369 -0.2308 -0.2050 -0.1895 -0.1789 -0.1739 -0.1707 -0.1341 -0.0662 0.0391 0.0682 0.0788 0.0957 0.1058 0.1105 0.1303 0.1463 0.1809 0.1911 0.2036 0.2117 0.2335 0.2369 0.2405 0.2479 0.3165 0.3231 0.3626 0.3845 0.4796 0.4932 0.5036 0.5101 0.5232 0.5322 0.5371 0.5480 0.5621 0.5723 0.5903 0.5951 0.6142 0.6568 0.6784 0.6892 0.6953 0.6973 0.7514 0.7560 0.7826 0.7914 0.7944 0.8029 0.8250 0.8401 0.8453 0.8701 0.8871 0.9012 0.9693 0.9912 1.0020 1.0149 1.0277 1.0375 1.0550 1.0794 1.1380 1.1475 1.1555 1.1732 1.1856 1.2018 1.2093 1.2151 1.2361 1.2396 1.2489 1.2577 1.2666 1.2880 1.3166 1.3246 1.3342 1.3768 1.3988 1.4103 1.4161 1.4238 1.4312 1.4608 1.4641 1.4803 1.4902 1.5059 1.5447 1.5639 1.5790 1.5913 1.6044 1.6083 1.6288 1.6378 1.6760 1.6824 1.7030 1.7475 1.7536 1.7638 1.7706 1.7983 1.8254 1.8413 1.8681 1.8702 1.8883 1.9006 1.9195 1.9331 1.9428 1.9591 1.9822 2.0054 2.0214 2.0600 2.0614 2.0671 2.0749 2.0961 2.1138 2.1213 2.1357 2.1602 2.1711 2.1810 2.1888 2.2049 2.2275 2.2324 2.2464 2.2498 2.2581 2.2639 2.2693 2.2729 2.2935 2.3162 2.3428 2.3777 2.4018 2.4094 2.4169 2.4216 2.4299 2.4457 2.4555 2.4623 2.4696 2.4774 2.4821 2.4949 2.5019 2.5090 2.5214 2.5383 2.5658 2.5790 2.5878 2.6086 2.6165 2.6271 2.6368 2.6433 2.6455 2.6492 2.6611 2.6828 2.6926 2.7260 2.7287 2.7408 2.7520 2.8115 2.8552 2.8774 2.8842 2.9200 2.9709 2.9787 2.9932 3.0039 3.0102 3.0962 3.1145 3.1364 3.1839 3.2249 3.3362 3.5388 3.8691 3.9273 4.0287 4.1657 4.2026 4.2387 4.3807 4.6681 4.9263 5.0526 5.1329 5.4240 5.4449 5.4955 5.5097 5.6099 5.6856 5.8536 6.0938 6.1837 6.3001 6.3854 6.8214 6.8923 6.9623 7.0414 7.2199 7.2734 7.3258 7.3543 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9001 -13.8533 -7.8139 -7.3607 -6.1085 -5.8279 -4.8962 -4.8520 -4.8438 -3.9961 -3.9742 -3.9530 -3.6764 -3.3053 -3.1593 -2.8354 -2.7315 -2.3508 -2.1622 -2.0860 -2.0798 -1.6828 -1.6769 -1.6607 -1.6560 -1.6388 -1.5962 -1.5827 -1.5663 -1.5342 -1.5293 -1.4675 -1.4395 -1.4035 -1.1825 -1.1775 -1.1677 -1.1403 -1.1370 -1.1267 -1.1184 -1.0407 -1.0163 -0.9839 -0.9624 -0.9505 -0.9258 -0.9175 -0.9088 -0.9047 -0.8935 -0.8752 -0.7888 -0.7841 -0.7704 -0.7587 -0.7418 -0.7212 -0.7141 -0.6823 -0.6199 -0.5922 -0.5910 -0.5870 -0.5290 -0.5274 -0.4885 -0.4408 -0.3860 -0.3769 -0.2606 -0.2545 -0.2436 -0.2255 -0.2197 -0.1935 -0.1671 -0.1650 -0.1151 -0.0899 -0.0701 -0.0316 -0.0243 -0.0132 0.0236 0.0614 0.1284 0.1353 0.1773 0.1843 0.2133 0.2267 0.2724 0.2732 0.3319 0.3806 0.4001 0.4088 0.4200 0.4377 0.4524 0.4544 0.4653 0.4746 0.5067 0.5569 0.5624 0.5671 0.5742 0.5935 0.5995 0.6074 0.6138 0.6205 0.6445 0.6703 0.7102 0.7785 0.7878 0.7991 0.8049 0.8192 0.8440 0.8545 0.8636 0.8742 0.8935 0.8998 0.9121 0.9169 0.9637 0.9739 1.0034 1.0121 1.0182 1.0369 1.0476 1.0521 1.0560 1.0686 1.0919 1.1438 1.1717 1.1790 1.1861 1.1941 1.1986 1.2050 1.2115 1.2288 1.2358 1.2588 1.2623 1.3095 1.3142 1.3184 1.3351 1.3400 1.4307 1.4379 1.4651 1.4737 1.4903 1.5090 1.5114 1.5213 1.5254 1.5342 1.5469 1.5703 1.5716 1.6134 1.6257 1.6419 1.6482 1.6593 1.6870 1.7080 1.7144 1.7176 1.7226 1.7701 1.7796 1.7815 1.7926 1.8014 1.8210 1.8806 1.9117 1.9284 1.9362 1.9384 1.9549 1.9698 1.9788 1.9830 1.9976 2.0072 2.0157 2.0287 2.0516 2.0682 2.0997 2.1143 2.1217 2.1407 2.1546 2.1657 2.1966 2.2079 2.2190 2.2201 2.2287 2.2327 2.2542 2.2631 2.2747 2.2769 2.2992 2.3176 2.3259 2.3618 2.3650 2.3851 2.4334 2.4488 2.4679 2.4924 2.5125 2.5353 2.5438 2.5514 2.5576 2.5688 2.5841 2.5928 2.5957 2.5981 2.6101 2.6129 2.6328 2.6744 2.6843 2.6966 2.7010 2.7135 2.7184 2.7202 2.7305 2.7395 2.7425 2.7562 2.7663 2.7732 2.7804 2.8034 2.8087 2.8500 2.8578 2.8749 3.0860 3.1110 3.1861 3.2136 3.2578 3.4931 3.7906 3.8391 4.2222 4.2410 4.3062 4.3731 4.4918 4.5177 4.6254 4.7159 4.7324 4.7523 4.7649 4.8853 4.9109 4.9561 5.3277 5.6408 5.7459 5.9489 5.9829 5.9991 6.0368 6.2152 6.3343 6.3921 6.4094 6.4592 6.6294 6.6885 6.8636 6.9506 7.1238 7.1816 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9002 -13.8534 -7.8118 -7.3613 -6.2347 -6.0547 -5.2143 -5.1659 -4.2621 -3.9343 -3.4275 -3.4007 -3.2969 -2.9410 -2.7032 -2.6964 -2.6738 -2.6497 -2.3838 -2.2998 -2.2853 -2.2728 -1.8980 -1.8917 -1.8648 -1.8576 -1.8434 -1.7276 -1.6536 -1.6454 -1.6149 -1.5977 -1.4801 -1.4622 -1.2906 -1.2022 -1.1949 -1.1680 -1.1576 -1.1340 -1.0826 -1.0711 -1.0289 -1.0200 -1.0019 -0.9888 -0.9532 -0.8566 -0.8168 -0.7808 -0.7682 -0.7620 -0.7446 -0.7293 -0.7245 -0.7085 -0.6991 -0.6842 -0.6393 -0.6371 -0.6144 -0.5992 -0.5638 -0.5345 -0.4323 -0.4106 -0.3225 -0.3023 -0.2930 -0.2777 -0.2602 -0.2372 -0.2311 -0.2057 -0.1872 -0.1810 -0.1749 -0.1730 -0.1333 -0.0642 0.0432 0.0691 0.0762 0.0971 0.1061 0.1096 0.1282 0.1472 0.1785 0.1888 0.2032 0.2126 0.2351 0.2408 0.2438 0.2477 0.3163 0.3220 0.3612 0.3851 0.4693 0.4935 0.4992 0.5084 0.5223 0.5291 0.5394 0.5443 0.5744 0.5782 0.5862 0.5904 0.6278 0.6430 0.6746 0.6856 0.6893 0.7033 0.7525 0.7624 0.7858 0.7905 0.7958 0.8052 0.8288 0.8347 0.8459 0.8686 0.8803 0.8984 0.9756 0.9907 1.0022 1.0155 1.0266 1.0390 1.0528 1.0793 1.1370 1.1496 1.1557 1.1743 1.1949 1.2050 1.2102 1.2161 1.2308 1.2389 1.2463 1.2557 1.2690 1.2848 1.3119 1.3204 1.3365 1.3838 1.4008 1.4078 1.4126 1.4233 1.4310 1.4598 1.4645 1.4720 1.4918 1.5003 1.5506 1.5661 1.5738 1.5908 1.6027 1.6095 1.6258 1.6449 1.6734 1.6827 1.6939 1.7451 1.7511 1.7680 1.7750 1.7975 1.8185 1.8385 1.8681 1.8790 1.8907 1.8961 1.9158 1.9319 1.9427 1.9624 1.9779 2.0122 2.0254 2.0548 2.0618 2.0634 2.0761 2.0939 2.1156 2.1213 2.1411 2.1590 2.1674 2.1834 2.1870 2.2009 2.2245 2.2391 2.2472 2.2508 2.2558 2.2640 2.2694 2.2714 2.2908 2.3198 2.3419 2.3799 2.4031 2.4105 2.4166 2.4202 2.4301 2.4453 2.4524 2.4602 2.4729 2.4768 2.4857 2.4936 2.4996 2.5092 2.5249 2.5388 2.5689 2.5709 2.5938 2.6089 2.6188 2.6267 2.6332 2.6426 2.6444 2.6494 2.6602 2.6829 2.6869 2.7272 2.7285 2.7429 2.7524 2.7999 2.8603 2.8748 2.8841 2.9201 2.9675 2.9790 2.9940 3.0033 3.0148 3.0903 3.1134 3.1299 3.1769 3.2312 3.3530 3.5333 3.8814 3.9253 4.0237 4.1418 4.1835 4.2397 4.4034 4.6578 4.9527 5.0621 5.1134 5.3868 5.4331 5.4947 5.5076 5.6193 5.7351 5.8631 6.0897 6.2002 6.2959 6.3903 6.8252 6.8674 6.9889 7.0363 7.2051 7.2836 7.3538 7.4281 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9001 -13.8533 -7.8137 -7.3607 -6.1100 -5.8261 -4.8944 -4.8537 -4.8433 -4.0057 -3.9705 -3.9519 -3.6659 -3.3094 -3.1742 -2.8271 -2.7186 -2.3599 -2.1678 -2.0843 -2.0837 -1.6771 -1.6655 -1.6606 -1.6546 -1.6395 -1.5962 -1.5842 -1.5785 -1.5381 -1.5310 -1.4669 -1.4395 -1.4032 -1.1823 -1.1765 -1.1587 -1.1421 -1.1373 -1.1277 -1.0685 -1.0486 -1.0164 -0.9886 -0.9711 -0.9484 -0.9363 -0.9143 -0.9090 -0.9066 -0.8977 -0.8864 -0.8015 -0.7846 -0.7779 -0.7619 -0.7298 -0.7175 -0.7143 -0.6869 -0.6153 -0.5934 -0.5917 -0.5868 -0.5286 -0.5273 -0.4765 -0.4414 -0.3953 -0.3736 -0.2767 -0.2589 -0.2428 -0.2228 -0.2165 -0.1809 -0.1676 -0.1589 -0.1158 -0.0901 -0.0615 -0.0390 -0.0241 -0.0104 0.0292 0.0389 0.1287 0.1334 0.1750 0.1862 0.2153 0.2232 0.2722 0.2732 0.3369 0.3802 0.4005 0.4083 0.4204 0.4379 0.4510 0.4554 0.4680 0.4749 0.5032 0.5511 0.5593 0.5711 0.5744 0.5968 0.6026 0.6079 0.6123 0.6289 0.6430 0.6664 0.7117 0.7599 0.7881 0.7987 0.8026 0.8211 0.8389 0.8517 0.8681 0.8772 0.8904 0.9006 0.9087 0.9348 0.9668 0.9959 1.0060 1.0116 1.0228 1.0447 1.0479 1.0511 1.0593 1.0734 1.0944 1.1340 1.1701 1.1763 1.1825 1.1869 1.1925 1.2055 1.2162 1.2291 1.2374 1.2572 1.2655 1.2977 1.3158 1.3185 1.3320 1.3429 1.4161 1.4494 1.4631 1.4674 1.4811 1.5088 1.5148 1.5229 1.5292 1.5305 1.5680 1.5701 1.5799 1.6163 1.6201 1.6360 1.6496 1.6571 1.6977 1.7038 1.7148 1.7183 1.7303 1.7668 1.7799 1.7851 1.7916 1.8001 1.8154 1.8731 1.9156 1.9300 1.9364 1.9411 1.9483 1.9650 1.9812 1.9836 1.9955 2.0019 2.0206 2.0291 2.0454 2.0745 2.1002 2.1097 2.1240 2.1437 2.1607 2.1756 2.1996 2.2100 2.2120 2.2190 2.2272 2.2316 2.2404 2.2660 2.2755 2.2823 2.3008 2.3110 2.3230 2.3587 2.3710 2.3789 2.4421 2.4478 2.4677 2.4945 2.5186 2.5345 2.5396 2.5550 2.5656 2.5672 2.5834 2.5936 2.5958 2.5970 2.6073 2.6133 2.6325 2.6759 2.6818 2.6923 2.7040 2.7100 2.7169 2.7221 2.7296 2.7358 2.7473 2.7540 2.7663 2.7753 2.7795 2.7979 2.8078 2.8505 2.8574 2.8611 3.0858 3.1121 3.2047 3.2122 3.2492 3.4633 3.7826 3.8244 4.2263 4.2395 4.3002 4.4112 4.4961 4.5146 4.6096 4.7018 4.7236 4.7474 4.7658 4.8729 4.9159 5.0162 5.3388 5.7079 5.7896 5.9487 5.9758 5.9893 6.0607 6.2168 6.3110 6.3893 6.4034 6.4290 6.5575 6.6712 6.8559 6.8795 7.1343 7.2211 the Fermi energy is 2.5284 ev ! total energy = -4875.89781760 Ry Harris-Foulkes estimate = -4875.89781760 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71119.12066802 Ry hartree contribution = 36099.94588233 Ry xc contribution = -2022.20179632 Ry ewald contribution = 32167.80297397 Ry Dispersion Correction = -2.26246622 Ry smearing contrib. (-TS) = -0.06174333 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell convergence has been achieved in 46 iterations negative rho (up, down): 6.264E-04 4.875E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00002812 0.00032584 0.00786006 atom 2 type 1 force = -0.00014488 -0.00009386 0.00781474 atom 3 type 1 force = -0.00001609 -0.00002251 0.00584021 atom 4 type 1 force = 0.00013704 -0.00001237 0.00690561 atom 5 type 1 force = 0.00333319 -0.00025680 -0.01869867 atom 6 type 1 force = 0.00388803 -0.00024229 -0.01856166 atom 7 type 1 force = -0.00012436 -0.00055049 0.00037790 atom 8 type 1 force = -0.00240045 -0.00058687 0.00197251 atom 9 type 1 force = -0.00269260 -0.00016100 0.00497991 atom 10 type 1 force = 0.00147978 0.00301103 0.00490713 atom 11 type 1 force = -0.00247204 -0.00106442 -0.00110069 atom 12 type 1 force = -0.00254661 -0.00190380 -0.00661805 atom 13 type 1 force = -0.00000718 -0.00014394 0.00790361 atom 14 type 1 force = 0.00027018 -0.00005194 0.00793011 atom 15 type 1 force = 0.00012162 0.00001172 0.00617593 atom 16 type 1 force = 0.00027547 -0.00001795 0.00572722 atom 17 type 1 force = 0.00331111 -0.00057912 -0.01855889 atom 18 type 1 force = 0.00286973 -0.00094963 -0.01866440 atom 19 type 1 force = 0.00028937 0.00189269 0.00518426 atom 20 type 1 force = 0.00100959 0.00043564 0.00340698 atom 21 type 1 force = -0.00142176 -0.00104731 0.00169411 atom 22 type 1 force = -0.00037280 0.00244726 0.00071266 atom 23 type 1 force = -0.00230257 -0.00144589 0.00276275 atom 24 type 1 force = -0.00019633 0.00207388 -0.00034114 atom 25 type 1 force = -0.00000279 -0.00016192 0.00792958 atom 26 type 1 force = 0.00041160 -0.00010423 0.00780030 atom 27 type 1 force = 0.00035751 0.00019948 0.00575512 atom 28 type 1 force = 0.00002975 -0.00003247 0.00579359 atom 29 type 1 force = 0.00387689 -0.00005869 -0.01885252 atom 30 type 1 force = 0.00352780 -0.00024367 -0.01910504 atom 31 type 1 force = -0.00141692 0.00045268 0.00362560 atom 32 type 1 force = -0.00145603 -0.00068091 0.00455467 atom 33 type 1 force = 0.00144729 0.00167120 -0.00021915 atom 34 type 1 force = -0.00095996 0.00023188 0.00251021 atom 35 type 1 force = 0.00285595 -0.00002245 -0.00403447 atom 36 type 1 force = 0.00250345 0.00048425 0.00235054 atom 37 type 1 force = -0.00001178 0.00028949 0.00784800 atom 38 type 1 force = -0.00007353 -0.00007228 0.00788318 atom 39 type 1 force = 0.00016299 -0.00010334 0.00590940 atom 40 type 1 force = -0.00004482 -0.00007887 0.00611761 atom 41 type 1 force = 0.00325783 -0.00096382 -0.01877293 atom 42 type 1 force = 0.00280953 -0.00055412 -0.01821845 atom 43 type 1 force = -0.00084569 0.00102365 0.00183999 atom 44 type 1 force = 0.00118932 0.00038918 0.00149012 atom 45 type 1 force = -0.00168337 0.00111816 0.00128196 atom 46 type 1 force = -0.00176321 0.00149362 -0.00081388 atom 47 type 1 force = 0.00005405 0.00195383 0.00237781 atom 48 type 1 force = -0.00008519 0.00522481 0.00033862 atom 49 type 2 force = -0.00903674 -0.01057326 -0.00082817 atom 50 type 2 force = 0.00541255 0.00023764 0.00538020 atom 51 type 3 force = -0.00728755 -0.00204964 -0.00151715 atom 52 type 3 force = -0.00343564 0.00089653 0.00443985 atom 53 type 3 force = -0.00295222 -0.00199548 0.00242797 atom 54 type 3 force = 0.00089961 0.00096091 -0.00490477 Total force = 0.027375 Total SCF correction = 0.000085 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.264E-04 4.875E-04 total stress (Ry/bohr**3) (kbar) P= -25.87 -0.00024044 -0.00000171 -0.00002935 -35.37 -0.25 -4.32 -0.00000171 -0.00023984 -0.00000525 -0.25 -35.28 -0.77 -0.00002935 -0.00000525 -0.00004722 -4.32 -0.77 -6.95 number of scf cycles = 15 number of bfgs steps = 14 energy old = -4875.8962381358 Ry energy new = -4875.8978175958 Ry CASE: energy _new < energy _old new trust radius = 0.0578679684 bohr new conv_thr = 0.0000000011 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.790110570 3.516041276 5.193435156 Ni 3.548391799 1.758768569 5.192883337 Ni 3.558601554 3.504659407 6.898192617 Ni 1.835137090 1.766049587 6.916805074 Ni 1.797751177 3.524295234 8.596054076 Ni 3.632803094 1.757409424 8.709343260 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.794332669 7.029818916 5.195703717 Ni 3.544458884 5.281634516 5.196089738 Ni 3.570440041 7.069834242 6.922285969 Ni 1.818769788 5.271195617 6.898438888 Ni 1.818482751 7.042284523 8.577494226 Ni 3.577052059 5.284494229 8.566859422 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.308956309 3.517230185 5.192142661 Ni 7.066833116 1.753953550 5.190963365 Ni 7.100199246 3.503788100 6.880694478 Ni 5.317203941 1.750878201 6.892760762 Ni 5.376177395 3.568012476 8.493307238 Ni 7.077193308 1.747882156 8.559901149 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.303382438 7.033408597 5.194038055 Ni 7.063782757 5.274545788 5.194968449 Ni 7.093583597 7.027387922 6.890695476 Ni 5.317894817 5.285261420 6.871579546 Ni 5.352948531 7.002854392 8.570166799 Ni 7.099134127 5.266844259 8.570742772 N 4.252302906 2.580924319 10.494308772 N 3.116506462 3.248141688 11.124881759 H 5.005505700 3.299166741 10.389966959 H 4.676858870 1.824871890 11.051705745 H 3.411132537 3.652953053 12.025837961 H 2.419572444 2.509754389 11.289603730 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001077 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001077 negative rho (up, down): 6.366E-04 4.961E-04 total cpu time spent up to now is 11222.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.616E-04 5.036E-04 total cpu time spent up to now is 11243.9 secs total energy = -4875.89837190 Ry Harris-Foulkes estimate = -4875.89922388 Ry estimated scf accuracy < 0.00279164 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 6.9 negative rho (up, down): 6.638E-04 5.244E-04 total cpu time spent up to now is 11257.0 secs total energy = -4875.88465521 Ry Harris-Foulkes estimate = -4875.91291954 Ry estimated scf accuracy < 3.27126925 Ry total magnetization = 29.69 Bohr mag/cell absolute magnetization = 34.49 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 8.0 negative rho (up, down): 6.720E-04 5.313E-04 total cpu time spent up to now is 11271.2 secs total energy = -4875.89796748 Ry Harris-Foulkes estimate = -4875.90006713 Ry estimated scf accuracy < 0.11056702 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 1.0 negative rho (up, down): 6.795E-04 5.404E-04 total cpu time spent up to now is 11278.3 secs total energy = -4875.89888188 Ry Harris-Foulkes estimate = -4875.89926814 Ry estimated scf accuracy < 0.01098141 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 1.0 negative rho (up, down): 6.697E-04 5.287E-04 total cpu time spent up to now is 11285.4 secs total energy = -4875.89904371 Ry Harris-Foulkes estimate = -4875.89912355 Ry estimated scf accuracy < 0.00095723 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 1.0 negative rho (up, down): 6.470E-04 5.019E-04 total cpu time spent up to now is 11292.6 secs total energy = -4875.89901294 Ry Harris-Foulkes estimate = -4875.89917565 Ry estimated scf accuracy < 0.00288555 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 2.0 negative rho (up, down): 6.453E-04 5.005E-04 total cpu time spent up to now is 11300.4 secs total energy = -4875.89907897 Ry Harris-Foulkes estimate = -4875.89910967 Ry estimated scf accuracy < 0.00042247 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.55E-08, avg # of iterations = 1.0 negative rho (up, down): 6.367E-04 4.920E-04 total cpu time spent up to now is 11307.5 secs total energy = -4875.89909569 Ry Harris-Foulkes estimate = -4875.89910467 Ry estimated scf accuracy < 0.00018174 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.888E-04 total cpu time spent up to now is 11314.8 secs total energy = -4875.89909235 Ry Harris-Foulkes estimate = -4875.89911668 Ry estimated scf accuracy < 0.00046672 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.886E-04 total cpu time spent up to now is 11322.0 secs total energy = -4875.89910359 Ry Harris-Foulkes estimate = -4875.89910957 Ry estimated scf accuracy < 0.00007720 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.0 negative rho (up, down): 6.297E-04 4.877E-04 total cpu time spent up to now is 11329.3 secs total energy = -4875.89910720 Ry Harris-Foulkes estimate = -4875.89911047 Ry estimated scf accuracy < 0.00006993 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 1.0 negative rho (up, down): 6.295E-04 4.876E-04 total cpu time spent up to now is 11336.4 secs total energy = -4875.89910148 Ry Harris-Foulkes estimate = -4875.89911610 Ry estimated scf accuracy < 0.00109113 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 1.0 negative rho (up, down): 6.285E-04 4.876E-04 total cpu time spent up to now is 11343.5 secs total energy = -4875.89910486 Ry Harris-Foulkes estimate = -4875.89911571 Ry estimated scf accuracy < 0.00091206 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 1.0 negative rho (up, down): 6.282E-04 4.876E-04 total cpu time spent up to now is 11350.8 secs total energy = -4875.89911068 Ry Harris-Foulkes estimate = -4875.89911137 Ry estimated scf accuracy < 0.00001200 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.279E-04 4.877E-04 total cpu time spent up to now is 11357.9 secs total energy = -4875.89911065 Ry Harris-Foulkes estimate = -4875.89911202 Ry estimated scf accuracy < 0.00002520 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.277E-04 4.878E-04 total cpu time spent up to now is 11365.1 secs total energy = -4875.89911083 Ry Harris-Foulkes estimate = -4875.89911208 Ry estimated scf accuracy < 0.00004396 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.276E-04 4.879E-04 total cpu time spent up to now is 11372.4 secs total energy = -4875.89911138 Ry Harris-Foulkes estimate = -4875.89911177 Ry estimated scf accuracy < 0.00001040 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 1.0 negative rho (up, down): 6.274E-04 4.880E-04 total cpu time spent up to now is 11379.5 secs total energy = -4875.89911161 Ry Harris-Foulkes estimate = -4875.89911171 Ry estimated scf accuracy < 0.00000191 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 1.1 negative rho (up, down): 6.273E-04 4.882E-04 total cpu time spent up to now is 11386.6 secs total energy = -4875.89911160 Ry Harris-Foulkes estimate = -4875.89911180 Ry estimated scf accuracy < 0.00000343 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.883E-04 total cpu time spent up to now is 11393.7 secs total energy = -4875.89911169 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000085 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.883E-04 total cpu time spent up to now is 11400.8 secs total energy = -4875.89911169 Ry Harris-Foulkes estimate = -4875.89911177 Ry estimated scf accuracy < 0.00000122 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.883E-04 total cpu time spent up to now is 11408.0 secs total energy = -4875.89911169 Ry Harris-Foulkes estimate = -4875.89911177 Ry estimated scf accuracy < 0.00000182 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.883E-04 total cpu time spent up to now is 11415.1 secs total energy = -4875.89911172 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000070 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.883E-04 total cpu time spent up to now is 11422.3 secs total energy = -4875.89911171 Ry Harris-Foulkes estimate = -4875.89911177 Ry estimated scf accuracy < 0.00000709 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.883E-04 total cpu time spent up to now is 11429.5 secs total energy = -4875.89911173 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.883E-04 total cpu time spent up to now is 11436.6 secs total energy = -4875.89911174 Ry Harris-Foulkes estimate = -4875.89911174 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.56E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.882E-04 total cpu time spent up to now is 11443.8 secs total energy = -4875.89911174 Ry Harris-Foulkes estimate = -4875.89911174 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.882E-04 total cpu time spent up to now is 11450.9 secs total energy = -4875.89911174 Ry Harris-Foulkes estimate = -4875.89911174 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.882E-04 total cpu time spent up to now is 11458.0 secs total energy = -4875.89911174 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.882E-04 total cpu time spent up to now is 11465.2 secs total energy = -4875.89911174 Ry Harris-Foulkes estimate = -4875.89911174 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.882E-04 total cpu time spent up to now is 11472.4 secs total energy = -4875.89911174 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.882E-04 total cpu time spent up to now is 11479.5 secs total energy = -4875.89911174 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11486.7 secs total energy = -4875.89911174 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11493.9 secs total energy = -4875.89911173 Ry Harris-Foulkes estimate = -4875.89911176 Ry estimated scf accuracy < 0.00000449 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11501.0 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11508.1 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11515.3 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11522.5 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11529.6 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11536.7 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11543.9 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11551.1 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11558.2 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11565.4 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11572.5 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11579.7 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.57E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11586.8 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11593.9 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11601.1 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 total cpu time spent up to now is 11608.3 secs total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.881E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6511 constr: 0.0000 atom: 4 charge: 7.3376 magn: 0.6520 constr: 0.0000 atom: 5 charge: 7.3435 magn: 0.6125 constr: 0.0000 atom: 6 charge: 7.3435 magn: 0.6190 constr: 0.0000 atom: 7 charge: 7.3272 magn: 0.6095 constr: 0.0000 atom: 8 charge: 7.3234 magn: 0.6133 constr: 0.0000 atom: 9 charge: 7.2413 magn: 0.6379 constr: 0.0000 atom: 10 charge: 7.2588 magn: 0.6268 constr: 0.0000 atom: 11 charge: 6.9960 magn: 0.6725 constr: 0.0000 atom: 12 charge: 7.2193 magn: 0.5886 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7185 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 15 charge: 7.3375 magn: 0.6497 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6462 constr: 0.0000 atom: 17 charge: 7.3436 magn: 0.6191 constr: 0.0000 atom: 18 charge: 7.3436 magn: 0.6072 constr: 0.0000 atom: 19 charge: 7.3256 magn: 0.6179 constr: 0.0000 atom: 20 charge: 7.3255 magn: 0.6148 constr: 0.0000 atom: 21 charge: 7.2834 magn: 0.6194 constr: 0.0000 atom: 22 charge: 7.2685 magn: 0.6267 constr: 0.0000 atom: 23 charge: 7.2117 magn: 0.6949 constr: 0.0000 atom: 24 charge: 7.2188 magn: 0.6842 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7220 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7188 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6532 constr: 0.0000 atom: 28 charge: 7.3378 magn: 0.6451 constr: 0.0000 atom: 29 charge: 7.3437 magn: 0.6136 constr: 0.0000 atom: 30 charge: 7.3434 magn: 0.6192 constr: 0.0000 atom: 31 charge: 7.3230 magn: 0.6048 constr: 0.0000 atom: 32 charge: 7.3242 magn: 0.6201 constr: 0.0000 atom: 33 charge: 7.2739 magn: 0.6324 constr: 0.0000 atom: 34 charge: 7.2748 magn: 0.6391 constr: 0.0000 atom: 35 charge: 7.1747 magn: 0.6028 constr: 0.0000 atom: 36 charge: 7.2433 magn: 0.6814 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7172 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7214 constr: 0.0000 atom: 39 charge: 7.3376 magn: 0.6497 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6461 constr: 0.0000 atom: 41 charge: 7.3434 magn: 0.6133 constr: 0.0000 atom: 42 charge: 7.3436 magn: 0.6131 constr: 0.0000 atom: 43 charge: 7.3277 magn: 0.6109 constr: 0.0000 atom: 44 charge: 7.3291 magn: 0.6213 constr: 0.0000 atom: 45 charge: 7.2906 magn: 0.6302 constr: 0.0000 atom: 46 charge: 7.2759 magn: 0.6254 constr: 0.0000 atom: 47 charge: 7.2267 magn: 0.6914 constr: 0.0000 atom: 48 charge: 7.2072 magn: 0.6918 constr: 0.0000 atom: 49 charge: 0.8649 magn: 0.0017 constr: 0.0000 atom: 50 charge: 1.0467 magn: -0.0010 constr: 0.0000 atom: 51 charge: 0.1836 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.3071 magn: 0.0002 constr: 0.0000 atom: 53 charge: 0.5030 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4258 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 11615.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8850 -13.8556 -7.7843 -7.3544 -6.5175 -6.0713 -5.4934 -4.1980 -3.6960 -3.6680 -3.6596 -3.6535 -3.3476 -2.8888 -2.8820 -2.8770 -2.8462 -2.6938 -2.4153 -2.4119 -2.3898 -2.3893 -2.2003 -2.1926 -2.1876 -2.1287 -2.1267 -2.0963 -2.0638 -2.0635 -1.9883 -1.9800 -1.9758 -1.9164 -1.7334 -1.7304 -1.7110 -1.6884 -1.6866 -1.5486 -1.4821 -1.4352 -1.4350 -1.3702 -1.3441 -1.3370 -1.3330 -1.3281 -1.3029 -1.2989 -1.1979 -1.1880 -1.1763 -1.1680 -1.1445 -1.1425 -0.9894 -0.9262 -0.9066 -0.9044 -0.8948 -0.8927 -0.8827 -0.8725 -0.8656 -0.8558 -0.7629 -0.7561 -0.7480 -0.7444 -0.7394 -0.7327 -0.7228 -0.7169 -0.7090 -0.6905 -0.6678 -0.6629 -0.6525 -0.6482 -0.6365 -0.6322 -0.6182 -0.5899 -0.5233 -0.5228 -0.5219 -0.5198 -0.4387 -0.3685 -0.3595 -0.3572 -0.3383 -0.3090 -0.3036 -0.2966 -0.2901 -0.1626 -0.1603 -0.1459 -0.1436 -0.1399 -0.1199 -0.0996 -0.0839 -0.0778 -0.0237 -0.0183 -0.0061 -0.0037 -0.0026 0.0045 0.0110 0.0239 0.0521 0.0546 0.0716 0.0801 0.0865 0.1044 0.1340 0.1481 0.1504 0.2114 0.2152 0.2334 0.2370 0.2465 0.2548 0.2644 0.2832 0.3772 0.3851 0.3912 0.4103 0.4267 0.4291 0.5527 0.5715 0.5897 0.6068 0.6285 0.6559 0.6884 0.6891 0.6906 0.6913 0.6963 0.7151 0.7354 0.7461 0.7556 0.7665 0.7726 0.7748 0.7902 0.8000 0.8209 0.8456 0.8586 0.8886 0.9033 0.9054 0.9167 0.9392 0.9664 0.9687 0.9789 0.9808 0.9975 1.0030 1.0047 1.0086 1.0113 1.0315 1.0531 1.0605 1.0771 1.0826 1.0902 1.0930 1.1048 1.1120 1.1439 1.1554 1.1711 1.1770 1.1920 1.2021 1.2025 1.2099 1.2238 1.2396 1.2586 1.2619 1.2697 1.2741 1.3163 1.3594 1.3716 1.3755 1.4086 1.4251 1.4279 1.4315 1.4349 1.4396 1.4446 1.4461 1.4532 1.4571 1.5355 1.5807 1.5873 1.6026 1.6133 1.6295 1.6364 1.6455 1.6682 1.7014 1.7079 1.7471 1.7547 1.7745 1.7806 1.7861 1.7873 1.7945 1.7998 1.8050 1.8368 1.8396 1.8634 1.8734 1.8958 1.9288 1.9345 1.9359 1.9466 1.9591 1.9621 1.9634 1.9733 1.9770 1.9815 1.9911 2.0558 2.0588 2.0635 2.0685 2.0806 2.0822 2.0889 2.0900 2.1012 2.1112 2.1751 2.3412 2.3452 2.6792 2.6894 2.7024 2.7080 2.7302 2.7586 2.7752 2.8794 3.2549 3.3153 3.3239 3.3415 3.4053 3.4614 3.4981 3.4996 3.5449 3.8210 3.8324 3.8664 4.0694 4.3693 4.9995 5.3501 5.3536 5.3935 5.4210 5.4683 5.6980 5.9422 6.4960 6.6835 6.7449 6.8334 6.9384 6.9896 7.0065 7.0732 7.0734 7.0764 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8850 -13.8556 -7.7865 -7.3539 -6.1976 -6.0233 -5.1742 -5.1218 -4.2312 -3.9075 -3.4519 -3.4127 -3.3111 -2.9751 -2.7919 -2.7825 -2.7508 -2.7221 -2.5063 -2.5026 -2.4699 -2.4517 -2.2181 -2.2122 -2.1770 -2.0792 -2.0642 -2.0139 -1.9871 -1.8776 -1.8692 -1.8607 -1.8345 -1.8124 -1.6625 -1.6200 -1.6138 -1.5870 -1.5792 -1.5465 -1.5295 -1.5140 -1.4911 -1.4279 -1.3883 -1.3092 -1.2980 -1.2919 -1.2787 -1.2752 -1.2622 -1.2563 -1.2220 -1.1966 -1.1790 -1.1680 -1.1514 -1.1408 -1.1030 -1.0900 -1.0768 -1.0697 -1.0116 -1.0032 -0.9863 -0.9323 -0.8862 -0.8368 -0.8256 -0.7598 -0.7445 -0.7128 -0.7107 -0.7070 -0.6969 -0.6948 -0.6857 -0.6808 -0.6693 -0.6292 -0.5292 -0.5103 -0.4727 -0.4629 -0.4331 -0.4212 -0.3967 -0.3883 -0.3353 -0.3253 -0.3024 -0.3007 -0.2976 -0.2876 -0.2716 -0.2656 -0.2497 -0.2370 -0.1946 -0.1624 -0.1571 -0.0936 -0.0631 -0.0533 -0.0306 -0.0281 -0.0170 -0.0111 -0.0060 0.0038 0.0263 0.0316 0.0477 0.0775 0.1073 0.1230 0.1273 0.1466 0.1541 0.1637 0.2058 0.2161 0.2167 0.2201 0.2258 0.2331 0.2596 0.2753 0.3154 0.3292 0.3432 0.3523 0.3689 0.3756 0.3848 0.3900 0.4082 0.4210 0.4375 0.5187 0.5288 0.5492 0.5623 0.5708 0.5802 0.5846 0.5915 0.5997 0.6075 0.6255 0.6341 0.6390 0.6692 0.6836 0.7382 0.7828 0.7954 0.8126 0.8194 0.8266 0.8321 0.8352 0.8415 0.8469 0.8509 0.8565 0.8714 0.9175 0.9660 0.9882 0.9935 1.0007 1.0400 1.0465 1.0514 1.0665 1.1129 1.1214 1.1306 1.1408 1.1554 1.1729 1.1996 1.2126 1.2219 1.2377 1.2507 1.2688 1.3165 1.3221 1.3412 1.3522 1.3554 1.3672 1.3798 1.3866 1.3967 1.4056 1.4114 1.4211 1.4430 1.4529 1.4674 1.4788 1.4832 1.4930 1.4953 1.5142 1.5151 1.5716 1.5791 1.5899 1.6006 1.6028 1.6055 1.6146 1.6218 1.6461 1.6690 1.6769 1.6954 1.6972 1.7049 1.7134 1.7478 1.7688 1.7709 1.7754 1.7801 1.7824 1.7971 1.8021 1.8074 1.8168 1.8268 1.8282 1.8437 1.8568 1.8632 1.8779 1.8820 1.8892 1.8935 1.8965 1.9000 1.9222 1.9250 1.9638 1.9649 1.9728 1.9756 1.9838 2.0123 2.0670 2.0840 2.0922 2.1203 2.1405 2.1865 2.3600 2.3659 2.4065 2.4111 2.5593 2.5661 2.6222 2.6462 2.6723 2.8429 3.0699 3.5941 3.6456 3.8022 3.8356 3.8507 3.9565 4.1006 4.2983 4.7855 4.8848 4.9308 5.1533 5.1651 5.2140 5.3256 5.4244 5.5146 5.7053 5.8719 6.1141 6.2477 6.3044 6.7261 6.8076 6.8807 6.9726 7.1054 7.1963 7.2792 7.3399 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8849 -13.8561 -7.7874 -7.3542 -6.0761 -5.7833 -4.8625 -4.8170 -4.8082 -3.9881 -3.9644 -3.9455 -3.6690 -3.3460 -3.2161 -2.8899 -2.8004 -2.5410 -2.2912 -2.2580 -2.2530 -2.0177 -1.9907 -1.9889 -1.9747 -1.9228 -1.8998 -1.8734 -1.8435 -1.8104 -1.8034 -1.7892 -1.7461 -1.7003 -1.5894 -1.5809 -1.5659 -1.5556 -1.5177 -1.5155 -1.5112 -1.4598 -1.4366 -1.4233 -1.4033 -1.3995 -1.3769 -1.3724 -1.3390 -1.3315 -1.3158 -1.3127 -1.2842 -1.2657 -1.2651 -1.2557 -1.2235 -1.2107 -1.2059 -1.1619 -1.1227 -1.1179 -0.9883 -0.9748 -0.9676 -0.9430 -0.9382 -0.9101 -0.8501 -0.8414 -0.8106 -0.7906 -0.7634 -0.7461 -0.7215 -0.7184 -0.6946 -0.6568 -0.6312 -0.5291 -0.5147 -0.5081 -0.5038 -0.4981 -0.4901 -0.4750 -0.4221 -0.4152 -0.4088 -0.3990 -0.3878 -0.3364 -0.3066 -0.3057 -0.2293 -0.1853 -0.1814 -0.1302 -0.1184 -0.1010 -0.0778 -0.0587 -0.0495 -0.0360 -0.0222 -0.0114 0.0039 0.0162 0.0265 0.0502 0.0578 0.0661 0.0720 0.0737 0.1444 0.1478 0.1643 0.1707 0.1850 0.1923 0.2027 0.2111 0.2264 0.2348 0.2427 0.2600 0.2717 0.2794 0.2927 0.2967 0.3335 0.3408 0.3503 0.3544 0.3562 0.3857 0.4059 0.4120 0.4189 0.4331 0.4836 0.5193 0.5348 0.5401 0.5575 0.5710 0.5764 0.6082 0.6173 0.6255 0.6419 0.6458 0.6483 0.6506 0.6560 0.6845 0.7098 0.7570 0.7936 0.7971 0.8429 0.8465 0.8544 0.8623 0.8749 0.8842 0.8874 0.8946 0.9052 0.9096 0.9123 0.9389 0.9755 0.9986 1.0092 1.0179 1.0550 1.0642 1.0673 1.0720 1.0807 1.1497 1.1521 1.1565 1.1620 1.1884 1.2097 1.2361 1.2467 1.2497 1.2877 1.2982 1.2990 1.3098 1.3142 1.3161 1.3214 1.3255 1.3594 1.3684 1.3996 1.4126 1.4199 1.4698 1.4772 1.4817 1.4890 1.4958 1.5051 1.5328 1.5423 1.5488 1.5521 1.5584 1.5754 1.5832 1.5954 1.6026 1.6212 1.6403 1.6604 1.6887 1.7091 1.7206 1.7357 1.7441 1.7848 1.8076 1.8107 1.8268 1.8324 1.8405 1.8424 1.8473 1.8644 1.8745 1.8767 1.8826 1.8880 1.8993 1.9220 1.9300 1.9418 1.9483 1.9586 1.9601 1.9639 1.9671 1.9737 1.9834 1.9872 1.9930 1.9971 2.0019 2.0101 2.0322 2.0703 2.0783 2.0819 2.1394 2.5762 2.6104 2.6688 2.6878 2.8110 3.1227 3.3430 3.3947 3.7642 3.7791 4.0167 4.0807 4.0957 4.1293 4.3707 4.4030 4.4656 4.4885 4.5093 4.6367 4.6421 4.7239 5.2458 5.5125 5.6224 5.7073 5.7392 5.7544 5.8326 6.0928 6.1318 6.1532 6.2837 6.3688 6.5488 6.6297 6.6536 6.7804 6.9948 7.0276 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8849 -13.8562 -7.7854 -7.3548 -6.1915 -6.0187 -5.1756 -5.1249 -4.2368 -3.9120 -3.4423 -3.4110 -3.3209 -2.9657 -2.7917 -2.7837 -2.7488 -2.7274 -2.5059 -2.5019 -2.4721 -2.4490 -2.2191 -2.2118 -2.1753 -2.0783 -2.0661 -2.0155 -1.9879 -1.8783 -1.8720 -1.8596 -1.8366 -1.8085 -1.6613 -1.6208 -1.6137 -1.5853 -1.5788 -1.5435 -1.5318 -1.5162 -1.4906 -1.4226 -1.3903 -1.3132 -1.2993 -1.2951 -1.2796 -1.2711 -1.2579 -1.2533 -1.2226 -1.1953 -1.1769 -1.1658 -1.1514 -1.1444 -1.1006 -1.0944 -1.0752 -1.0677 -1.0115 -1.0019 -0.9895 -0.9325 -0.8870 -0.8356 -0.8296 -0.7594 -0.7482 -0.7159 -0.7108 -0.7078 -0.7008 -0.6942 -0.6865 -0.6784 -0.6674 -0.6264 -0.5281 -0.5062 -0.4713 -0.4645 -0.4349 -0.4200 -0.3959 -0.3891 -0.3362 -0.3253 -0.3052 -0.3035 -0.2959 -0.2866 -0.2689 -0.2679 -0.2479 -0.2319 -0.1954 -0.1631 -0.1549 -0.0995 -0.0704 -0.0592 -0.0349 -0.0315 -0.0168 0.0001 0.0044 0.0117 0.0175 0.0228 0.0599 0.0680 0.1053 0.1211 0.1259 0.1472 0.1553 0.1723 0.2020 0.2088 0.2163 0.2201 0.2258 0.2329 0.2626 0.2734 0.3131 0.3351 0.3430 0.3558 0.3702 0.3782 0.3830 0.3852 0.4104 0.4189 0.4391 0.5174 0.5291 0.5555 0.5629 0.5732 0.5794 0.5847 0.5918 0.6040 0.6084 0.6208 0.6336 0.6393 0.6688 0.6825 0.7378 0.7820 0.8022 0.8110 0.8165 0.8249 0.8293 0.8397 0.8427 0.8463 0.8516 0.8570 0.8764 0.9037 0.9682 0.9864 0.9922 1.0008 1.0345 1.0448 1.0505 1.0723 1.1044 1.1210 1.1258 1.1409 1.1543 1.1767 1.2079 1.2101 1.2193 1.2366 1.2564 1.2630 1.3148 1.3183 1.3433 1.3558 1.3608 1.3648 1.3792 1.3879 1.3990 1.4051 1.4104 1.4231 1.4371 1.4508 1.4696 1.4802 1.4854 1.4905 1.4920 1.5123 1.5163 1.5724 1.5783 1.5846 1.6005 1.6024 1.6050 1.6145 1.6230 1.6425 1.6699 1.6797 1.6944 1.6970 1.7042 1.7188 1.7462 1.7676 1.7725 1.7745 1.7791 1.7844 1.7966 1.8003 1.8112 1.8144 1.8255 1.8284 1.8461 1.8596 1.8632 1.8799 1.8815 1.8902 1.8920 1.8961 1.9007 1.9207 1.9224 1.9596 1.9660 1.9730 1.9774 1.9851 2.0118 2.0630 2.0830 2.0928 2.1201 2.1379 2.1867 2.3575 2.3683 2.4071 2.4119 2.5556 2.5692 2.6037 2.6471 2.6725 2.8584 3.0651 3.6046 3.6392 3.8047 3.8316 3.8471 3.9188 4.1229 4.2890 4.8177 4.8746 4.9218 5.1575 5.1628 5.2076 5.2588 5.4640 5.5357 5.7045 5.8831 6.1202 6.2482 6.3043 6.7113 6.8466 6.8924 6.9549 7.1050 7.2230 7.3256 7.3588 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8849 -13.8561 -7.7872 -7.3542 -6.0776 -5.7813 -4.8606 -4.8218 -4.8050 -3.9979 -3.9597 -3.9445 -3.6597 -3.3503 -3.2263 -2.8820 -2.7953 -2.5454 -2.2934 -2.2593 -2.2531 -2.0154 -1.9905 -1.9884 -1.9757 -1.9296 -1.8896 -1.8750 -1.8446 -1.8173 -1.7991 -1.7863 -1.7459 -1.6977 -1.5881 -1.5809 -1.5705 -1.5530 -1.5224 -1.5149 -1.5091 -1.4489 -1.4386 -1.4104 -1.4080 -1.3988 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1.1015 1.1459 1.1507 1.1591 1.1631 1.1859 1.2050 1.2376 1.2396 1.2571 1.2777 1.2972 1.3024 1.3053 1.3145 1.3173 1.3214 1.3259 1.3581 1.3661 1.3884 1.4160 1.4233 1.4709 1.4752 1.4835 1.4912 1.5035 1.5098 1.5297 1.5472 1.5494 1.5512 1.5615 1.5715 1.5838 1.5942 1.6050 1.6131 1.6207 1.6580 1.6912 1.7165 1.7224 1.7347 1.7541 1.7847 1.8035 1.8094 1.8252 1.8322 1.8376 1.8462 1.8519 1.8685 1.8726 1.8758 1.8857 1.8921 1.8964 1.9128 1.9334 1.9428 1.9505 1.9573 1.9606 1.9645 1.9667 1.9732 1.9815 1.9879 1.9910 1.9985 2.0049 2.0083 2.0302 2.0687 2.0793 2.0870 2.1169 2.5663 2.6380 2.6608 2.6735 2.8185 3.0982 3.3341 3.3791 3.7690 3.7808 4.0032 4.0836 4.1191 4.1667 4.3619 4.3784 4.4115 4.5010 4.5230 4.6205 4.6435 4.7848 5.2551 5.5890 5.6655 5.7079 5.7373 5.7491 5.8462 6.0984 6.1299 6.1367 6.2463 6.3676 6.4679 6.6380 6.6485 6.6835 7.0128 7.0405 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8761 -13.8488 -7.7822 -7.3465 -6.5660 -6.0729 -5.5378 -4.2277 -3.6983 -3.6761 -3.6678 -3.6622 -3.2963 -2.8671 -2.8597 -2.8554 -2.8157 -2.6107 -2.0805 -2.0784 -2.0434 -2.0429 -1.9248 -1.8835 -1.8807 -1.8769 -1.8662 -1.8613 -1.8396 -1.8377 -1.8338 -1.7945 -1.7941 -1.7704 -1.3455 -1.3140 -1.3034 -1.2018 -1.1574 -1.1423 -1.1416 -1.0981 -1.0980 -1.0353 -1.0169 -1.0132 -0.9985 -0.8671 -0.8274 -0.8146 -0.8080 -0.7801 -0.7533 -0.7366 -0.7164 -0.6880 -0.6537 -0.5021 -0.4931 -0.4847 -0.4695 -0.3815 -0.3185 -0.3163 -0.3092 -0.3036 -0.2198 -0.2136 -0.1999 -0.1980 -0.1941 -0.1938 -0.1841 -0.1777 -0.1723 -0.1684 -0.1272 -0.1141 -0.0920 -0.0622 -0.0501 -0.0475 -0.0463 -0.0267 0.0296 0.0299 0.0302 0.0311 0.1343 0.1460 0.1468 0.1670 0.1721 0.1769 0.1851 0.1899 0.1992 0.3606 0.3671 0.3960 0.4009 0.4224 0.4403 0.4497 0.4827 0.5164 0.5266 0.5448 0.5505 0.5632 0.5683 0.5765 0.5831 0.6142 0.6433 0.6497 0.6655 0.6729 0.6970 0.7171 0.7522 0.7744 0.7909 0.7931 0.8047 0.8196 0.8230 0.8549 0.8664 0.8721 0.8916 0.9758 0.9906 1.0176 1.0220 1.0245 1.0358 1.0404 1.0484 1.1353 1.1379 1.2005 1.2670 1.2977 1.3520 1.3620 1.3738 1.3806 1.3874 1.3993 1.4050 1.4060 1.4062 1.4070 1.4340 1.4440 1.4617 1.4632 1.4688 1.4834 1.4865 1.4980 1.5348 1.5643 1.5654 1.5712 1.5755 1.5800 1.5875 1.5991 1.6299 1.6506 1.6600 1.6745 1.6851 1.7064 1.7110 1.7150 1.7200 1.7272 1.7458 1.7585 1.7679 1.7822 1.7985 1.8047 1.8074 1.8099 1.8250 1.8356 1.8415 1.8664 1.8710 1.8914 1.9071 1.9122 1.9149 1.9215 1.9578 1.9761 1.9776 2.0124 2.0215 2.0550 2.0596 2.1241 2.1528 2.1630 2.1657 2.1696 2.1797 2.1823 2.1842 2.1908 2.1993 2.2014 2.2094 2.2567 2.2609 2.2744 2.3252 2.3465 2.3824 2.4583 2.5035 2.5161 2.5335 2.5556 2.5609 2.5621 2.5703 2.5750 2.5848 2.5880 2.5901 2.5967 2.6008 2.6155 2.6181 2.6353 2.6373 2.6875 2.7105 2.7119 2.7206 2.7260 2.7279 2.7501 2.8057 2.8221 2.8465 2.8485 2.8631 2.8688 2.8737 2.8754 2.8756 2.8765 2.9968 3.0389 3.0566 3.0927 3.1534 3.1826 3.2564 3.2608 3.2746 3.3113 3.4938 3.7184 3.7370 3.7510 3.8221 3.9575 3.9647 3.9725 3.9856 4.2498 4.2613 4.2908 4.3490 4.4535 5.0104 5.3757 5.3932 5.6227 5.6707 5.7044 5.8574 5.9952 6.4761 6.7658 6.8326 6.9292 6.9923 7.0317 7.0959 7.1732 7.2370 7.2698 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8761 -13.8488 -7.7846 -7.3459 -6.2345 -6.0334 -5.2189 -5.1650 -4.2631 -3.9289 -3.4342 -3.4048 -3.2716 -2.9526 -2.7062 -2.6965 -2.6823 -2.6495 -2.3880 -2.3044 -2.2897 -2.2769 -1.9034 -1.8960 -1.8713 -1.8614 -1.8436 -1.7289 -1.6571 -1.6484 -1.6225 -1.6029 -1.4837 -1.4660 -1.2982 -1.2137 -1.1953 -1.1741 -1.1635 -1.1390 -1.0887 -1.0743 -1.0308 -1.0242 -1.0122 -0.9904 -0.9615 -0.8629 -0.8211 -0.7878 -0.7717 -0.7623 -0.7531 -0.7313 -0.7270 -0.7168 -0.7077 -0.6897 -0.6471 -0.6404 -0.6231 -0.6076 -0.5700 -0.5396 -0.4382 -0.4164 -0.3266 -0.3046 -0.2923 -0.2873 -0.2672 -0.2398 -0.2331 -0.2097 -0.1936 -0.1829 -0.1783 -0.1755 -0.1383 -0.0701 0.0337 0.0618 0.0735 0.0874 0.1000 0.1054 0.1248 0.1403 0.1776 0.1872 0.1974 0.2094 0.2282 0.2327 0.2364 0.2436 0.3134 0.3196 0.3551 0.3761 0.4761 0.4902 0.4986 0.5052 0.5170 0.5266 0.5321 0.5440 0.5574 0.5684 0.5861 0.5899 0.6078 0.6477 0.6736 0.6865 0.6920 0.6934 0.7477 0.7524 0.7798 0.7881 0.7903 0.7985 0.8219 0.8371 0.8412 0.8661 0.8844 0.8968 0.9656 0.9877 0.9971 1.0108 1.0242 1.0331 1.0490 1.0750 1.1315 1.1407 1.1485 1.1681 1.1811 1.1952 1.2031 1.2100 1.2313 1.2352 1.2448 1.2522 1.2617 1.2820 1.3110 1.3195 1.3290 1.3725 1.3948 1.4064 1.4110 1.4210 1.4279 1.4577 1.4613 1.4747 1.4854 1.5006 1.5405 1.5601 1.5745 1.5890 1.6008 1.6058 1.6237 1.6339 1.6704 1.6777 1.7008 1.7425 1.7488 1.7602 1.7658 1.7934 1.8191 1.8370 1.8637 1.8661 1.8832 1.8962 1.9152 1.9290 1.9370 1.9554 1.9775 2.0015 2.0165 2.0548 2.0571 2.0610 2.0706 2.0916 2.1079 2.1172 2.1313 2.1542 2.1654 2.1771 2.1832 2.1996 2.2232 2.2284 2.2426 2.2460 2.2532 2.2598 2.2657 2.2690 2.2884 2.3116 2.3371 2.3717 2.3972 2.4041 2.4124 2.4164 2.4256 2.4415 2.4503 2.4573 2.4650 2.4728 2.4779 2.4901 2.4980 2.5043 2.5166 2.5341 2.5615 2.5746 2.5834 2.6052 2.6126 2.6237 2.6328 2.6394 2.6419 2.6457 2.6577 2.6805 2.6888 2.7211 2.7241 2.7362 2.7474 2.8074 2.8500 2.8731 2.8800 2.9161 2.9664 2.9741 2.9888 2.9999 3.0062 3.0929 3.1104 3.1323 3.1802 3.2210 3.3324 3.5328 3.8649 3.9232 4.0253 4.1653 4.1977 4.2351 4.3788 4.6645 4.9248 5.0492 5.1290 5.4190 5.4431 5.4926 5.5064 5.6103 5.6822 5.8563 6.0903 6.1857 6.3043 6.3828 6.8240 6.8950 6.9682 7.0430 7.2169 7.2745 7.3289 7.3576 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8760 -13.8494 -7.7855 -7.3463 -6.0759 -5.8271 -4.9027 -4.8546 -4.8455 -4.0013 -3.9812 -3.9554 -3.6730 -3.3003 -3.1538 -2.8390 -2.7333 -2.3548 -2.1659 -2.0884 -2.0819 -1.6866 -1.6786 -1.6625 -1.6595 -1.6419 -1.5995 -1.5869 -1.5701 -1.5404 -1.5354 -1.4728 -1.4418 -1.4074 -1.1870 -1.1808 -1.1746 -1.1464 -1.1423 -1.1302 -1.1237 -1.0505 -1.0230 -0.9872 -0.9677 -0.9547 -0.9317 -0.9212 -0.9132 -0.9092 -0.9009 -0.8828 -0.7943 -0.7873 -0.7772 -0.7672 -0.7463 -0.7240 -0.7187 -0.6914 -0.6272 -0.5946 -0.5940 -0.5902 -0.5349 -0.5328 -0.4957 -0.4445 -0.3930 -0.3838 -0.2665 -0.2595 -0.2490 -0.2293 -0.2238 -0.2019 -0.1723 -0.1708 -0.1182 -0.0963 -0.0767 -0.0349 -0.0271 -0.0168 0.0150 0.0531 0.1245 0.1310 0.1707 0.1777 0.2095 0.2204 0.2691 0.2699 0.3253 0.3732 0.3944 0.4051 0.4165 0.4333 0.4496 0.4507 0.4616 0.4713 0.5028 0.5516 0.5581 0.5630 0.5703 0.5883 0.5943 0.6020 0.6089 0.6161 0.6411 0.6671 0.7079 0.7745 0.7836 0.7961 0.8010 0.8159 0.8406 0.8505 0.8617 0.8696 0.8882 0.8951 0.9067 0.9120 0.9616 0.9698 0.9995 1.0079 1.0138 1.0343 1.0429 1.0482 1.0515 1.0623 1.0852 1.1379 1.1659 1.1729 1.1797 1.1882 1.1939 1.2012 1.2082 1.2245 1.2300 1.2539 1.2570 1.3057 1.3101 1.3132 1.3291 1.3340 1.4248 1.4320 1.4604 1.4693 1.4836 1.5048 1.5071 1.5174 1.5214 1.5298 1.5408 1.5660 1.5673 1.6095 1.6234 1.6373 1.6414 1.6559 1.6828 1.7039 1.7104 1.7141 1.7194 1.7669 1.7756 1.7788 1.7915 1.7973 1.8168 1.8753 1.9063 1.9233 1.9313 1.9331 1.9484 1.9660 1.9744 1.9789 1.9935 2.0012 2.0105 2.0245 2.0467 2.0632 2.0955 2.1089 2.1169 2.1355 2.1489 2.1608 2.1918 2.2033 2.2147 2.2155 2.2242 2.2284 2.2492 2.2584 2.2701 2.2720 2.2944 2.3129 2.3220 2.3560 2.3603 2.3808 2.4279 2.4447 2.4636 2.4878 2.5073 2.5308 2.5396 2.5479 2.5545 2.5650 2.5793 2.5883 2.5907 2.5929 2.6059 2.6081 2.6289 2.6706 2.6796 2.6930 2.6971 2.7094 2.7149 2.7159 2.7272 2.7356 2.7386 2.7515 2.7620 2.7688 2.7764 2.7998 2.8041 2.8461 2.8533 2.8709 3.0831 3.1072 3.1826 3.2093 3.2530 3.4894 3.7851 3.8330 4.2166 4.2376 4.3030 4.3710 4.4874 4.5135 4.6266 4.7132 4.7293 4.7489 4.7604 4.8816 4.9071 4.9525 5.3268 5.6457 5.7506 5.9426 5.9786 5.9940 6.0327 6.2143 6.3366 6.3890 6.4062 6.4592 6.6321 6.6878 6.8585 6.9470 7.1302 7.1791 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8760 -13.8495 -7.7834 -7.3469 -6.2298 -6.0267 -5.2203 -5.1682 -4.2687 -3.9336 -3.4264 -3.4028 -3.2827 -2.9406 -2.7058 -2.6979 -2.6797 -2.6557 -2.3876 -2.3019 -2.2902 -2.2779 -1.9027 -1.8958 -1.8695 -1.8607 -1.8476 -1.7330 -1.6582 -1.6489 -1.6204 -1.6019 -1.4834 -1.4653 -1.2972 -1.2085 -1.1982 -1.1726 -1.1626 -1.1387 -1.0908 -1.0751 -1.0315 -1.0232 -1.0078 -0.9933 -0.9601 -0.8634 -0.8213 -0.7870 -0.7708 -0.7667 -0.7512 -0.7328 -0.7279 -0.7144 -0.7062 -0.6908 -0.6456 -0.6430 -0.6205 -0.6065 -0.5739 -0.5393 -0.4389 -0.4169 -0.3252 -0.3059 -0.2985 -0.2833 -0.2668 -0.2398 -0.2329 -0.2104 -0.1914 -0.1848 -0.1797 -0.1772 -0.1377 -0.0683 0.0376 0.0647 0.0693 0.0889 0.1007 0.1042 0.1223 0.1414 0.1749 0.1844 0.1966 0.2103 0.2308 0.2361 0.2401 0.2439 0.3132 0.3190 0.3537 0.3765 0.4660 0.4897 0.4953 0.5039 0.5162 0.5241 0.5359 0.5389 0.5703 0.5734 0.5821 0.5856 0.6187 0.6373 0.6704 0.6817 0.6873 0.6985 0.7491 0.7576 0.7832 0.7877 0.7917 0.8005 0.8249 0.8318 0.8434 0.8646 0.8760 0.8940 0.9713 0.9874 0.9973 1.0107 1.0233 1.0354 1.0468 1.0750 1.1307 1.1430 1.1480 1.1698 1.1881 1.2000 1.2036 1.2121 1.2264 1.2353 1.2413 1.2508 1.2637 1.2799 1.3062 1.3150 1.3312 1.3799 1.3965 1.4034 1.4084 1.4190 1.4282 1.4562 1.4613 1.4676 1.4863 1.4941 1.5473 1.5616 1.5692 1.5880 1.5997 1.6067 1.6198 1.6397 1.6690 1.6782 1.6908 1.7405 1.7469 1.7636 1.7708 1.7915 1.8139 1.8346 1.8637 1.8731 1.8844 1.8914 1.9126 1.9267 1.9393 1.9586 1.9744 2.0071 2.0203 2.0498 2.0572 2.0588 2.0711 2.0897 2.1096 2.1175 2.1356 2.1534 2.1619 2.1782 2.1832 2.1966 2.2205 2.2350 2.2436 2.2468 2.2508 2.2598 2.2649 2.2677 2.2870 2.3149 2.3356 2.3741 2.3985 2.4053 2.4112 2.4154 2.4264 2.4413 2.4473 2.4555 2.4679 2.4720 2.4811 2.4890 2.4956 2.5045 2.5209 2.5345 2.5646 2.5665 2.5895 2.6052 2.6148 2.6232 2.6293 2.6388 2.6409 2.6461 2.6567 2.6805 2.6837 2.7214 2.7247 2.7381 2.7480 2.7960 2.8548 2.8712 2.8799 2.9159 2.9635 2.9741 2.9893 2.9996 3.0101 3.0870 3.1094 3.1254 3.1737 3.2278 3.3482 3.5278 3.8778 3.9199 4.0205 4.1412 4.1811 4.2366 4.4002 4.6551 4.9504 5.0572 5.1102 5.3920 5.4265 5.4912 5.5050 5.6168 5.7317 5.8601 6.0876 6.1996 6.2971 6.3873 6.8281 6.8751 6.9883 7.0422 7.2046 7.2816 7.3527 7.4271 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8760 -13.8494 -7.7853 -7.3463 -6.0777 -5.8250 -4.9007 -4.8587 -4.8429 -4.0121 -3.9761 -3.9543 -3.6629 -3.3022 -3.1713 -2.8300 -2.7200 -2.3642 -2.1712 -2.0886 -2.0840 -1.6789 -1.6692 -1.6626 -1.6579 -1.6427 -1.5989 -1.5876 -1.5834 -1.5454 -1.5361 -1.4721 -1.4418 -1.4070 -1.1886 -1.1770 -1.1656 -1.1466 -1.1420 -1.1315 -1.0779 -1.0562 -1.0258 -0.9933 -0.9755 -0.9530 -0.9431 -0.9181 -0.9134 -0.9107 -0.9060 -0.8925 -0.8080 -0.7879 -0.7820 -0.7671 -0.7340 -0.7208 -0.7183 -0.6974 -0.6233 -0.5965 -0.5947 -0.5895 -0.5343 -0.5325 -0.4846 -0.4449 -0.4028 -0.3799 -0.2817 -0.2659 -0.2479 -0.2270 -0.2206 -0.1861 -0.1737 -0.1664 -0.1189 -0.0968 -0.0676 -0.0408 -0.0273 -0.0147 0.0206 0.0309 0.1245 0.1297 0.1691 0.1783 0.2120 0.2168 0.2691 0.2699 0.3300 0.3735 0.3933 0.4058 0.4171 0.4337 0.4482 0.4522 0.4633 0.4720 0.4993 0.5446 0.5551 0.5667 0.5714 0.5908 0.5986 0.6021 0.6071 0.6238 0.6401 0.6641 0.7082 0.7558 0.7853 0.7932 0.7997 0.8172 0.8332 0.8484 0.8665 0.8741 0.8850 0.8954 0.9037 0.9332 0.9622 0.9923 1.0020 1.0077 1.0182 1.0397 1.0427 1.0465 1.0542 1.0698 1.0875 1.1283 1.1653 1.1706 1.1773 1.1818 1.1872 1.2023 1.2133 1.2249 1.2325 1.2499 1.2602 1.2936 1.3106 1.3131 1.3265 1.3385 1.4084 1.4441 1.4576 1.4635 1.4739 1.5040 1.5114 1.5169 1.5246 1.5274 1.5634 1.5657 1.5750 1.6118 1.6186 1.6303 1.6420 1.6550 1.6928 1.6995 1.7106 1.7148 1.7274 1.7620 1.7755 1.7844 1.7904 1.7970 1.8109 1.8681 1.9099 1.9240 1.9309 1.9358 1.9432 1.9589 1.9764 1.9805 1.9911 1.9978 2.0168 2.0239 2.0407 2.0694 2.0959 2.1042 2.1192 2.1389 2.1552 2.1706 2.1942 2.2061 2.2077 2.2151 2.2227 2.2262 2.2356 2.2614 2.2708 2.2772 2.2963 2.3065 2.3188 2.3529 2.3654 2.3756 2.4382 2.4427 2.4633 2.4886 2.5141 2.5289 2.5360 2.5512 2.5614 2.5638 2.5788 2.5891 2.5912 2.5921 2.6024 2.6093 2.6284 2.6724 2.6785 2.6881 2.7003 2.7056 2.7130 2.7185 2.7257 2.7320 2.7431 2.7498 2.7614 2.7713 2.7756 2.7947 2.8043 2.8464 2.8529 2.8569 3.0824 3.1089 3.2006 3.2076 3.2457 3.4602 3.7769 3.8188 4.2207 4.2359 4.2979 4.4085 4.4922 4.5101 4.6095 4.6982 4.7213 4.7428 4.7626 4.8695 4.9125 5.0112 5.3354 5.7191 5.7886 5.9427 5.9712 5.9849 6.0571 6.2163 6.3127 6.3860 6.4016 6.4317 6.5570 6.6731 6.8525 6.8736 7.1363 7.2183 the Fermi energy is 2.5242 ev ! total energy = -4875.89911175 Ry Harris-Foulkes estimate = -4875.89911175 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -71111.20309703 Ry hartree contribution = 36095.91909528 Ry xc contribution = -2022.20381779 Ry ewald contribution = 32163.91251053 Ry Dispersion Correction = -2.26223857 Ry smearing contrib. (-TS) = -0.06156416 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell convergence has been achieved in 51 iterations negative rho (up, down): 6.273E-04 4.881E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003246 0.00033202 0.00783825 atom 2 type 1 force = -0.00014837 -0.00008554 0.00779992 atom 3 type 1 force = -0.00004962 0.00003018 0.00592051 atom 4 type 1 force = 0.00015736 -0.00001043 0.00703756 atom 5 type 1 force = 0.00359406 0.00019204 -0.01755999 atom 6 type 1 force = 0.00319354 -0.00069037 -0.01749955 atom 7 type 1 force = 0.00039606 0.00017889 -0.00024322 atom 8 type 1 force = -0.00165792 0.00028284 0.00144454 atom 9 type 1 force = -0.00139860 0.00208934 0.00285054 atom 10 type 1 force = 0.00004655 -0.00048835 0.00284296 atom 11 type 1 force = -0.00184042 -0.00023372 0.00043758 atom 12 type 1 force = -0.00219480 -0.00160644 -0.00515092 atom 13 type 1 force = -0.00000131 -0.00014331 0.00792328 atom 14 type 1 force = 0.00028516 -0.00006396 0.00793219 atom 15 type 1 force = 0.00007660 -0.00003320 0.00627864 atom 16 type 1 force = 0.00028630 -0.00001218 0.00585553 atom 17 type 1 force = 0.00332672 -0.00082671 -0.01788919 atom 18 type 1 force = 0.00358561 -0.00060879 -0.01749752 atom 19 type 1 force = -0.00073004 0.00269901 0.00305886 atom 20 type 1 force = -0.00082102 -0.00103481 0.00079103 atom 21 type 1 force = -0.00179862 -0.00132071 0.00029753 atom 22 type 1 force = -0.00163568 0.00188293 0.00127172 atom 23 type 1 force = -0.00275735 -0.00097870 0.00325204 atom 24 type 1 force = -0.00062436 0.00187094 0.00072353 atom 25 type 1 force = 0.00000223 -0.00015445 0.00791849 atom 26 type 1 force = 0.00039325 -0.00009193 0.00780342 atom 27 type 1 force = 0.00038634 0.00024286 0.00583880 atom 28 type 1 force = 0.00001434 -0.00003720 0.00589416 atom 29 type 1 force = 0.00372681 -0.00034023 -0.01795316 atom 30 type 1 force = 0.00352601 -0.00000551 -0.01808161 atom 31 type 1 force = -0.00235173 -0.00065271 0.00231139 atom 32 type 1 force = -0.00034311 -0.00031920 0.00243824 atom 33 type 1 force = 0.00139868 0.00243800 0.00050338 atom 34 type 1 force = 0.00114171 -0.00006450 0.00109117 atom 35 type 1 force = 0.00254304 -0.00030941 -0.00362095 atom 36 type 1 force = 0.00201957 0.00048285 0.00308874 atom 37 type 1 force = -0.00000616 0.00027835 0.00786952 atom 38 type 1 force = -0.00006508 -0.00007122 0.00790292 atom 39 type 1 force = 0.00019969 -0.00014689 0.00597879 atom 40 type 1 force = -0.00005451 -0.00006268 0.00612845 atom 41 type 1 force = 0.00358692 -0.00076238 -0.01750088 atom 42 type 1 force = 0.00302367 -0.00029983 -0.01743320 atom 43 type 1 force = -0.00093087 0.00137043 -0.00009373 atom 44 type 1 force = 0.00064030 0.00072830 0.00017182 atom 45 type 1 force = -0.00152237 0.00183240 0.00204070 atom 46 type 1 force = -0.00087560 0.00134420 0.00123858 atom 47 type 1 force = 0.00065924 0.00112848 0.00162105 atom 48 type 1 force = -0.00046802 0.00438664 0.00020689 atom 49 type 2 force = -0.01366795 -0.01194858 0.00007942 atom 50 type 2 force = 0.00400160 -0.00791986 0.00582420 atom 51 type 3 force = -0.00100376 0.00451783 -0.00049506 atom 52 type 3 force = -0.00335881 -0.00054353 0.00524244 atom 53 type 3 force = -0.00333777 -0.00377234 -0.00041949 atom 54 type 3 force = 0.00146493 0.00733112 -0.00331031 Total force = 0.028636 Total SCF correction = 0.000074 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.273E-04 4.881E-04 total stress (Ry/bohr**3) (kbar) P= -25.75 -0.00023887 -0.00000064 -0.00002926 -35.14 -0.09 -4.30 -0.00000064 -0.00023970 -0.00000674 -0.09 -35.26 -0.99 -0.00002926 -0.00000674 -0.00004663 -4.30 -0.99 -6.86 number of scf cycles = 16 number of bfgs steps = 15 energy old = -4875.8978175958 Ry energy new = -4875.8991117471 Ry CASE: energy _new < energy _old new trust radius = 0.0663431431 bohr new conv_thr = 0.0000000013 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.791222687 3.514861930 5.192833964 Ni 3.546048874 1.757524710 5.194241731 Ni 3.555836488 3.502518168 6.903974851 Ni 1.838776737 1.772791866 6.922896919 Ni 1.791562866 3.525849782 8.589916115 Ni 3.624847010 1.758110372 8.703968219 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.797486397 7.032086129 5.203049214 Ni 3.548920321 5.283931004 5.201298475 Ni 3.570755386 7.071590248 6.926533020 Ni 1.822336733 5.274417524 6.896346421 Ni 1.817459078 7.039691124 8.577002369 Ni 3.580355034 5.285451024 8.563227271 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.308377439 3.518749170 5.196226203 Ni 7.064219624 1.752430183 5.197226924 Ni 7.102566760 3.506046488 6.876134714 Ni 5.312802212 1.752354761 6.897420821 Ni 5.382849589 3.571654136 8.483208944 Ni 7.080428268 1.749403967 8.558379767 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.303443682 7.035861924 5.197042150 Ni 7.067472978 5.275454207 5.196403525 Ni 7.092598780 7.029260978 6.890250901 Ni 5.317062350 5.289906786 6.867464881 Ni 5.352968993 7.007900428 8.573395129 Ni 7.100410161 5.275632497 8.566836421 N 4.229670749 2.569686281 10.492378600 N 3.111017858 3.251316089 11.134921836 H 4.980631537 3.284304769 10.370144771 H 4.661485587 1.823723484 11.056849025 H 3.408023289 3.641283718 12.043841454 H 2.411371252 2.513471443 11.283199541 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001077 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001078 negative rho (up, down): 6.794E-04 4.987E-04 total cpu time spent up to now is 11647.6 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 1.467E-03 1.300E-03 total cpu time spent up to now is 11668.7 secs total energy = -4875.89984502 Ry Harris-Foulkes estimate = -4875.90038137 Ry estimated scf accuracy < 0.00202722 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 4.1 negative rho (up, down): 1.272E-03 1.106E-03 total cpu time spent up to now is 11681.0 secs total energy = -4875.89592863 Ry Harris-Foulkes estimate = -4875.90396915 Ry estimated scf accuracy < 0.77818565 Ry total magnetization = 29.78 Bohr mag/cell absolute magnetization = 34.59 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 4.0 negative rho (up, down): 1.140E-03 9.759E-04 total cpu time spent up to now is 11693.6 secs total energy = -4875.89932002 Ry Harris-Foulkes estimate = -4875.90107674 Ry estimated scf accuracy < 0.09928073 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 1.4 negative rho (up, down): 1.058E-03 8.976E-04 total cpu time spent up to now is 11701.1 secs total energy = -4875.90002446 Ry Harris-Foulkes estimate = -4875.90036367 Ry estimated scf accuracy < 0.01105913 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 1.0 negative rho (up, down): 9.755E-04 8.183E-04 total cpu time spent up to now is 11708.2 secs total energy = -4875.90013738 Ry Harris-Foulkes estimate = -4875.90029154 Ry estimated scf accuracy < 0.00417249 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 1.0 negative rho (up, down): 8.382E-04 6.842E-04 total cpu time spent up to now is 11715.3 secs total energy = -4875.90015188 Ry Harris-Foulkes estimate = -4875.90029959 Ry estimated scf accuracy < 0.00246860 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.0 negative rho (up, down): 7.858E-04 6.335E-04 total cpu time spent up to now is 11723.1 secs total energy = -4875.90019033 Ry Harris-Foulkes estimate = -4875.90026415 Ry estimated scf accuracy < 0.00110286 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 negative rho (up, down): 7.409E-04 5.907E-04 total cpu time spent up to now is 11730.3 secs total energy = -4875.90022786 Ry Harris-Foulkes estimate = -4875.90024388 Ry estimated scf accuracy < 0.00026979 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 1.0 negative rho (up, down): 7.046E-04 5.572E-04 total cpu time spent up to now is 11737.5 secs total energy = -4875.90023234 Ry Harris-Foulkes estimate = -4875.90025540 Ry estimated scf accuracy < 0.00044711 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 1.0 negative rho (up, down): 6.856E-04 5.388E-04 total cpu time spent up to now is 11744.6 secs total energy = -4875.90024265 Ry Harris-Foulkes estimate = -4875.90025276 Ry estimated scf accuracy < 0.00016716 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 1.0 negative rho (up, down): 6.686E-04 5.235E-04 total cpu time spent up to now is 11751.7 secs total energy = -4875.90024946 Ry Harris-Foulkes estimate = -4875.90025147 Ry estimated scf accuracy < 0.00005008 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.558E-04 5.130E-04 total cpu time spent up to now is 11758.8 secs total energy = -4875.90024900 Ry Harris-Foulkes estimate = -4875.90025550 Ry estimated scf accuracy < 0.00015191 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.9 negative rho (up, down): 6.497E-04 5.064E-04 total cpu time spent up to now is 11766.6 secs total energy = -4875.90024832 Ry Harris-Foulkes estimate = -4875.90025755 Ry estimated scf accuracy < 0.00084262 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.437E-04 5.012E-04 total cpu time spent up to now is 11773.8 secs total energy = -4875.90025291 Ry Harris-Foulkes estimate = -4875.90025529 Ry estimated scf accuracy < 0.00015968 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 4.977E-04 total cpu time spent up to now is 11781.0 secs total energy = -4875.90025313 Ry Harris-Foulkes estimate = -4875.90025590 Ry estimated scf accuracy < 0.00010732 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.362E-04 4.952E-04 total cpu time spent up to now is 11788.2 secs total energy = -4875.90025385 Ry Harris-Foulkes estimate = -4875.90025619 Ry estimated scf accuracy < 0.00007634 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.340E-04 4.935E-04 total cpu time spent up to now is 11795.3 secs total energy = -4875.90025498 Ry Harris-Foulkes estimate = -4875.90025545 Ry estimated scf accuracy < 0.00000827 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.926E-04 total cpu time spent up to now is 11802.4 secs total energy = -4875.90025528 Ry Harris-Foulkes estimate = -4875.90025544 Ry estimated scf accuracy < 0.00000266 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.39E-10, avg # of iterations = 2.0 negative rho (up, down): 6.316E-04 4.923E-04 total cpu time spent up to now is 11810.2 secs total energy = -4875.90025522 Ry Harris-Foulkes estimate = -4875.90025563 Ry estimated scf accuracy < 0.00000879 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.917E-04 total cpu time spent up to now is 11817.2 secs total energy = -4875.90025541 Ry Harris-Foulkes estimate = -4875.90025550 Ry estimated scf accuracy < 0.00000135 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.305E-04 4.915E-04 total cpu time spent up to now is 11824.4 secs total energy = -4875.90025544 Ry Harris-Foulkes estimate = -4875.90025553 Ry estimated scf accuracy < 0.00000156 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 2.0 negative rho (up, down): 6.302E-04 4.914E-04 total cpu time spent up to now is 11832.2 secs total energy = -4875.90025546 Ry Harris-Foulkes estimate = -4875.90025553 Ry estimated scf accuracy < 0.00000136 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.298E-04 4.909E-04 total cpu time spent up to now is 11839.4 secs total energy = -4875.90025549 Ry Harris-Foulkes estimate = -4875.90025552 Ry estimated scf accuracy < 0.00000189 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.296E-04 4.906E-04 total cpu time spent up to now is 11846.5 secs total energy = -4875.90025550 Ry Harris-Foulkes estimate = -4875.90025553 Ry estimated scf accuracy < 0.00000323 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.295E-04 4.905E-04 total cpu time spent up to now is 11853.7 secs total energy = -4875.90025550 Ry Harris-Foulkes estimate = -4875.90025554 Ry estimated scf accuracy < 0.00000094 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 1.0 negative rho (up, down): 6.294E-04 4.904E-04 total cpu time spent up to now is 11860.7 secs total energy = -4875.90025549 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 0.00000258 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 1.0 negative rho (up, down): 6.293E-04 4.902E-04 total cpu time spent up to now is 11867.9 secs total energy = -4875.90025552 Ry Harris-Foulkes estimate = -4875.90025553 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.899E-04 total cpu time spent up to now is 11875.2 secs total energy = -4875.90025553 Ry Harris-Foulkes estimate = -4875.90025553 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.8 negative rho (up, down): 6.291E-04 4.899E-04 total cpu time spent up to now is 11882.9 secs total energy = -4875.90025553 Ry Harris-Foulkes estimate = -4875.90025554 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.898E-04 total cpu time spent up to now is 11890.0 secs total energy = -4875.90025554 Ry Harris-Foulkes estimate = -4875.90025554 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.896E-04 total cpu time spent up to now is 11897.2 secs total energy = -4875.90025554 Ry Harris-Foulkes estimate = -4875.90025554 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.896E-04 total cpu time spent up to now is 11904.3 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.895E-04 total cpu time spent up to now is 11911.5 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-12, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.894E-04 total cpu time spent up to now is 11918.6 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-12, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.893E-04 total cpu time spent up to now is 11925.8 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-12, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.893E-04 total cpu time spent up to now is 11933.3 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-12, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.893E-04 total cpu time spent up to now is 11940.5 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-12, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.892E-04 total cpu time spent up to now is 11947.7 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.27E-12, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.892E-04 total cpu time spent up to now is 11954.9 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 9.1E-09 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.27E-12, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.892E-04 total cpu time spent up to now is 11962.1 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.892E-04 total cpu time spent up to now is 11969.3 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.892E-04 total cpu time spent up to now is 11976.5 secs total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.892E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7164 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7182 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6509 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6521 constr: 0.0000 atom: 5 charge: 7.3433 magn: 0.6117 constr: 0.0000 atom: 6 charge: 7.3433 magn: 0.6185 constr: 0.0000 atom: 7 charge: 7.3268 magn: 0.6083 constr: 0.0000 atom: 8 charge: 7.3246 magn: 0.6133 constr: 0.0000 atom: 9 charge: 7.2499 magn: 0.6385 constr: 0.0000 atom: 10 charge: 7.2644 magn: 0.6270 constr: 0.0000 atom: 11 charge: 6.9864 magn: 0.6720 constr: 0.0000 atom: 12 charge: 7.2156 magn: 0.5885 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7183 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7164 constr: 0.0000 atom: 15 charge: 7.3375 magn: 0.6497 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6459 constr: 0.0000 atom: 17 charge: 7.3434 magn: 0.6186 constr: 0.0000 atom: 18 charge: 7.3434 magn: 0.6067 constr: 0.0000 atom: 19 charge: 7.3286 magn: 0.6182 constr: 0.0000 atom: 20 charge: 7.3271 magn: 0.6145 constr: 0.0000 atom: 21 charge: 7.2871 magn: 0.6192 constr: 0.0000 atom: 22 charge: 7.2652 magn: 0.6251 constr: 0.0000 atom: 23 charge: 7.2125 magn: 0.6953 constr: 0.0000 atom: 24 charge: 7.2127 magn: 0.6827 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7218 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7186 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6528 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6450 constr: 0.0000 atom: 29 charge: 7.3435 magn: 0.6128 constr: 0.0000 atom: 30 charge: 7.3432 magn: 0.6190 constr: 0.0000 atom: 31 charge: 7.3250 magn: 0.6045 constr: 0.0000 atom: 32 charge: 7.3277 magn: 0.6205 constr: 0.0000 atom: 33 charge: 7.2696 magn: 0.6302 constr: 0.0000 atom: 34 charge: 7.2815 magn: 0.6389 constr: 0.0000 atom: 35 charge: 7.1529 magn: 0.6018 constr: 0.0000 atom: 36 charge: 7.2397 magn: 0.6803 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7213 constr: 0.0000 atom: 39 charge: 7.3376 magn: 0.6496 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6457 constr: 0.0000 atom: 41 charge: 7.3431 magn: 0.6128 constr: 0.0000 atom: 42 charge: 7.3433 magn: 0.6124 constr: 0.0000 atom: 43 charge: 7.3294 magn: 0.6107 constr: 0.0000 atom: 44 charge: 7.3293 magn: 0.6206 constr: 0.0000 atom: 45 charge: 7.2909 magn: 0.6294 constr: 0.0000 atom: 46 charge: 7.2723 magn: 0.6237 constr: 0.0000 atom: 47 charge: 7.2312 magn: 0.6916 constr: 0.0000 atom: 48 charge: 7.2030 magn: 0.6906 constr: 0.0000 atom: 49 charge: 0.8358 magn: 0.0013 constr: 0.0000 atom: 50 charge: 1.0346 magn: -0.0010 constr: 0.0000 atom: 51 charge: 0.1658 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.3032 magn: 0.0002 constr: 0.0000 atom: 53 charge: 0.5016 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4230 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 11983.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8818 -13.8247 -7.7473 -7.3564 -6.5222 -6.0387 -5.4993 -4.1990 -3.7025 -3.6762 -3.6636 -3.6570 -3.3261 -2.8994 -2.8908 -2.8848 -2.8525 -2.6993 -2.4205 -2.4174 -2.3971 -2.3962 -2.2090 -2.1984 -2.1961 -2.1367 -2.1349 -2.1030 -2.0696 -2.0692 -1.9949 -1.9853 -1.9811 -1.9232 -1.7417 -1.7366 -1.7185 -1.6937 -1.6924 -1.5554 -1.4936 -1.4404 -1.4402 -1.3785 -1.3504 -1.3411 -1.3376 -1.3329 -1.3113 -1.3076 -1.2045 -1.1959 -1.1853 -1.1772 -1.1518 -1.1492 -0.9922 -0.9260 -0.9138 -0.9129 -0.8985 -0.8959 -0.8898 -0.8808 -0.8736 -0.8635 -0.7692 -0.7631 -0.7527 -0.7481 -0.7458 -0.7400 -0.7290 -0.7233 -0.7142 -0.6978 -0.6800 -0.6730 -0.6593 -0.6539 -0.6414 -0.6379 -0.6288 -0.6086 -0.5284 -0.5280 -0.5272 -0.5249 -0.4474 -0.3765 -0.3661 -0.3635 -0.3434 -0.3133 -0.3085 -0.3006 -0.2947 -0.1702 -0.1688 -0.1539 -0.1507 -0.1498 -0.1312 -0.1079 -0.0888 -0.0832 -0.0315 -0.0266 -0.0135 -0.0115 -0.0089 -0.0024 0.0041 0.0152 0.0437 0.0472 0.0654 0.0744 0.0808 0.0996 0.1266 0.1397 0.1453 0.2055 0.2097 0.2266 0.2311 0.2402 0.2508 0.2587 0.2793 0.3682 0.3767 0.3819 0.4019 0.4187 0.4199 0.5461 0.5642 0.5828 0.6004 0.6216 0.6487 0.6827 0.6833 0.6845 0.6849 0.6855 0.7085 0.7313 0.7413 0.7495 0.7610 0.7687 0.7697 0.7838 0.7925 0.8154 0.8393 0.8517 0.8834 0.8965 0.8991 0.9112 0.9344 0.9609 0.9626 0.9730 0.9755 0.9907 0.9962 0.9995 1.0032 1.0057 1.0256 1.0476 1.0531 1.0725 1.0758 1.0850 1.0870 1.1019 1.1096 1.1358 1.1503 1.1653 1.1721 1.1873 1.1960 1.1980 1.2032 1.2182 1.2323 1.2531 1.2551 1.2640 1.2684 1.3099 1.3521 1.3666 1.3707 1.4029 1.4187 1.4213 1.4244 1.4279 1.4337 1.4386 1.4405 1.4467 1.4526 1.5299 1.5745 1.5812 1.5973 1.6079 1.6231 1.6313 1.6402 1.6614 1.6962 1.7030 1.7423 1.7492 1.7697 1.7754 1.7811 1.7829 1.7889 1.7959 1.8003 1.8313 1.8343 1.8581 1.8680 1.8892 1.9233 1.9289 1.9307 1.9409 1.9540 1.9563 1.9585 1.9673 1.9720 1.9771 1.9860 2.0502 2.0513 2.0567 2.0624 2.0756 2.0771 2.0848 2.0859 2.0985 2.1055 2.1700 2.3340 2.3394 2.6750 2.6820 2.6981 2.7026 2.7245 2.7522 2.7716 2.8735 3.2535 3.3098 3.3194 3.3353 3.4012 3.4545 3.4926 3.4940 3.5358 3.8158 3.8290 3.8620 4.0628 4.3717 5.0014 5.3449 5.3502 5.3901 5.4203 5.4652 5.6957 5.9450 6.4981 6.6950 6.7615 6.8300 6.9330 6.9791 7.0097 7.0675 7.0677 7.0822 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8817 -13.8247 -7.7495 -7.3558 -6.1939 -5.9972 -5.1827 -5.1269 -4.2400 -3.9071 -3.4520 -3.4186 -3.2967 -2.9790 -2.7980 -2.7881 -2.7596 -2.7290 -2.5130 -2.5095 -2.4753 -2.4578 -2.2257 -2.2198 -2.1830 -2.0860 -2.0715 -2.0203 -1.9961 -1.8834 -1.8748 -1.8672 -1.8428 -1.8200 -1.6708 -1.6260 -1.6201 -1.5924 -1.5851 -1.5521 -1.5364 -1.5214 -1.5006 -1.4352 -1.3975 -1.3166 -1.3041 -1.2986 -1.2848 -1.2829 -1.2691 -1.2631 -1.2301 -1.2015 -1.1857 -1.1754 -1.1573 -1.1464 -1.1107 -1.0981 -1.0846 -1.0791 -1.0181 -1.0107 -0.9954 -0.9344 -0.8875 -0.8421 -0.8306 -0.7658 -0.7520 -0.7203 -0.7184 -0.7139 -0.7038 -0.7019 -0.6917 -0.6874 -0.6765 -0.6358 -0.5400 -0.5177 -0.4809 -0.4706 -0.4416 -0.4251 -0.4038 -0.3956 -0.3429 -0.3328 -0.3087 -0.3072 -0.3043 -0.2945 -0.2773 -0.2714 -0.2556 -0.2434 -0.2042 -0.1730 -0.1621 -0.0998 -0.0716 -0.0605 -0.0376 -0.0342 -0.0256 -0.0172 -0.0128 -0.0017 0.0196 0.0240 0.0395 0.0672 0.1001 0.1167 0.1210 0.1418 0.1479 0.1579 0.1997 0.2098 0.2106 0.2134 0.2201 0.2274 0.2548 0.2695 0.3105 0.3241 0.3369 0.3458 0.3632 0.3695 0.3779 0.3832 0.4034 0.4166 0.4303 0.5105 0.5212 0.5428 0.5559 0.5626 0.5725 0.5790 0.5836 0.5937 0.6016 0.6197 0.6285 0.6325 0.6618 0.6758 0.7302 0.7763 0.7889 0.8063 0.8135 0.8211 0.8263 0.8301 0.8358 0.8422 0.8453 0.8517 0.8664 0.9123 0.9629 0.9828 0.9891 0.9953 1.0325 1.0408 1.0454 1.0595 1.1089 1.1153 1.1237 1.1351 1.1492 1.1671 1.1938 1.2062 1.2150 1.2315 1.2438 1.2618 1.3105 1.3163 1.3357 1.3459 1.3498 1.3614 1.3739 1.3808 1.3902 1.3999 1.4043 1.4153 1.4369 1.4469 1.4619 1.4723 1.4774 1.4867 1.4896 1.5078 1.5099 1.5653 1.5741 1.5848 1.5946 1.5975 1.6006 1.6090 1.6161 1.6398 1.6629 1.6699 1.6895 1.6916 1.6990 1.7075 1.7421 1.7633 1.7652 1.7696 1.7742 1.7773 1.7914 1.7963 1.8019 1.8122 1.8214 1.8221 1.8380 1.8514 1.8585 1.8727 1.8773 1.8839 1.8879 1.8915 1.8953 1.9183 1.9198 1.9578 1.9598 1.9666 1.9695 1.9788 2.0076 2.0607 2.0791 2.0873 2.1149 2.1339 2.1811 2.3540 2.3599 2.4013 2.4060 2.5545 2.5607 2.6183 2.6418 2.6665 2.8365 3.0623 3.5890 3.6400 3.7978 3.8305 3.8463 3.9527 4.1012 4.2937 4.7823 4.8814 4.9293 5.1482 5.1596 5.2064 5.3266 5.4246 5.5119 5.7066 5.8684 6.1205 6.2440 6.3081 6.7247 6.8208 6.8885 6.9711 7.1009 7.2002 7.2823 7.3456 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8816 -13.8253 -7.7504 -7.3561 -6.0435 -5.7855 -4.8714 -4.8227 -4.8135 -3.9946 -3.9739 -3.9515 -3.6657 -3.3448 -3.2085 -2.8958 -2.8049 -2.5473 -2.2970 -2.2639 -2.2584 -2.0240 -1.9968 -1.9952 -1.9806 -1.9283 -1.9042 -1.8808 -1.8513 -1.8187 -1.8113 -1.7963 -1.7504 -1.7069 -1.5966 -1.5866 -1.5733 -1.5635 -1.5232 -1.5204 -1.5166 -1.4661 -1.4491 -1.4346 -1.4120 -1.4069 -1.3870 -1.3826 -1.3491 -1.3378 -1.3232 -1.3184 -1.2908 -1.2705 -1.2699 -1.2625 -1.2300 -1.2168 -1.2116 -1.1712 -1.1277 -1.1232 -0.9923 -0.9833 -0.9732 -0.9507 -0.9402 -0.9141 -0.8583 -0.8493 -0.8171 -0.7996 -0.7711 -0.7555 -0.7303 -0.7243 -0.6994 -0.6641 -0.6405 -0.5380 -0.5201 -0.5144 -0.5099 -0.5063 -0.4983 -0.4826 -0.4289 -0.4223 -0.4167 -0.4082 -0.3966 -0.3419 -0.3122 -0.3116 -0.2385 -0.1905 -0.1876 -0.1382 -0.1270 -0.1085 -0.0832 -0.0648 -0.0561 -0.0422 -0.0273 -0.0162 -0.0009 0.0079 0.0193 0.0440 0.0510 0.0595 0.0644 0.0675 0.1384 0.1426 0.1576 0.1651 0.1785 0.1863 0.1971 0.2048 0.2204 0.2296 0.2393 0.2539 0.2650 0.2713 0.2853 0.2904 0.3283 0.3343 0.3452 0.3478 0.3502 0.3792 0.3990 0.4059 0.4132 0.4311 0.4751 0.5128 0.5282 0.5305 0.5499 0.5652 0.5696 0.5984 0.6117 0.6202 0.6356 0.6399 0.6420 0.6438 0.6500 0.6789 0.7037 0.7506 0.7851 0.7897 0.8359 0.8411 0.8479 0.8573 0.8677 0.8782 0.8820 0.8870 0.9001 0.9031 0.9062 0.9326 0.9661 0.9934 1.0052 1.0133 1.0508 1.0592 1.0619 1.0668 1.0761 1.1449 1.1480 1.1520 1.1575 1.1831 1.2044 1.2290 1.2408 1.2442 1.2804 1.2915 1.2923 1.3036 1.3074 1.3100 1.3164 1.3196 1.3525 1.3637 1.3933 1.4068 1.4141 1.4640 1.4717 1.4757 1.4830 1.4893 1.4990 1.5263 1.5362 1.5428 1.5457 1.5530 1.5697 1.5766 1.5898 1.5968 1.6149 1.6335 1.6550 1.6823 1.7036 1.7148 1.7303 1.7383 1.7793 1.8020 1.8056 1.8213 1.8268 1.8360 1.8382 1.8413 1.8591 1.8694 1.8712 1.8760 1.8829 1.8937 1.9156 1.9251 1.9366 1.9431 1.9536 1.9552 1.9584 1.9613 1.9690 1.9782 1.9812 1.9878 1.9923 1.9963 2.0066 2.0269 2.0656 2.0724 2.0759 2.1340 2.5714 2.6062 2.6631 2.6820 2.8065 3.1172 3.3361 3.3867 3.7579 3.7742 4.0139 4.0773 4.0887 4.1239 4.3672 4.3980 4.4625 4.4876 4.5042 4.6318 4.6367 4.7212 5.2477 5.5213 5.6250 5.6998 5.7338 5.7489 5.8296 6.0917 6.1261 6.1490 6.2858 6.3734 6.5454 6.6349 6.6482 6.7752 6.9947 7.0237 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8817 -13.8253 -7.7484 -7.3567 -6.1891 -5.9913 -5.1837 -5.1304 -4.2454 -3.9116 -3.4434 -3.4169 -3.3063 -2.9687 -2.7979 -2.7888 -2.7573 -2.7347 -2.5124 -2.5091 -2.4781 -2.4541 -2.2266 -2.2194 -2.1813 -2.0849 -2.0732 -2.0219 -1.9978 -1.8839 -1.8774 -1.8662 -1.8454 -1.8149 -1.6699 -1.6272 -1.6193 -1.5908 -1.5846 -1.5490 -1.5390 -1.5233 -1.4999 -1.4305 -1.4002 -1.3203 -1.3056 -1.3012 -1.2868 -1.2786 -1.2650 -1.2600 -1.2305 -1.2003 -1.1836 -1.1734 -1.1574 -1.1497 -1.1085 -1.1022 -1.0844 -1.0762 -1.0182 -1.0100 -0.9979 -0.9342 -0.8889 -0.8404 -0.8353 -0.7659 -0.7553 -0.7236 -0.7189 -0.7142 -0.7081 -0.7007 -0.6917 -0.6854 -0.6744 -0.6327 -0.5388 -0.5141 -0.4793 -0.4728 -0.4430 -0.4239 -0.4030 -0.3964 -0.3434 -0.3324 -0.3117 -0.3101 -0.3028 -0.2925 -0.2744 -0.2732 -0.2538 -0.2383 -0.2051 -0.1729 -0.1607 -0.1054 -0.0772 -0.0666 -0.0422 -0.0371 -0.0247 -0.0081 -0.0014 0.0067 0.0102 0.0153 0.0481 0.0609 0.0976 0.1140 0.1198 0.1425 0.1496 0.1663 0.1966 0.2034 0.2099 0.2140 0.2197 0.2272 0.2576 0.2681 0.3074 0.3291 0.3367 0.3490 0.3640 0.3707 0.3759 0.3791 0.4060 0.4153 0.4313 0.5089 0.5224 0.5486 0.5569 0.5639 0.5718 0.5778 0.5856 0.5971 0.6024 0.6155 0.6274 0.6327 0.6615 0.6751 0.7298 0.7751 0.7969 0.8050 0.8113 0.8202 0.8238 0.8342 0.8380 0.8407 0.8462 0.8511 0.8718 0.8974 0.9645 0.9808 0.9878 0.9957 1.0269 1.0382 1.0439 1.0665 1.0999 1.1148 1.1205 1.1351 1.1472 1.1715 1.2010 1.2039 1.2134 1.2298 1.2488 1.2564 1.3087 1.3123 1.3389 1.3500 1.3537 1.3592 1.3735 1.3822 1.3924 1.3998 1.4037 1.4181 1.4306 1.4449 1.4639 1.4740 1.4793 1.4834 1.4868 1.5063 1.5113 1.5665 1.5731 1.5801 1.5939 1.5970 1.6003 1.6086 1.6170 1.6366 1.6639 1.6737 1.6890 1.6910 1.6981 1.7127 1.7402 1.7621 1.7663 1.7688 1.7735 1.7788 1.7911 1.7952 1.8049 1.8096 1.8202 1.8230 1.8412 1.8540 1.8590 1.8746 1.8762 1.8846 1.8866 1.8913 1.8959 1.9158 1.9184 1.9549 1.9603 1.9666 1.9717 1.9797 2.0068 2.0566 2.0785 2.0875 2.1150 2.1318 2.1813 2.3518 2.3618 2.4019 2.4065 2.5509 2.5635 2.5999 2.6426 2.6683 2.8515 3.0579 3.5997 3.6330 3.8014 3.8274 3.8427 3.9158 4.1219 4.2861 4.8124 4.8700 4.9214 5.1522 5.1579 5.2006 5.2662 5.4603 5.5329 5.7005 5.8821 6.1218 6.2443 6.3059 6.7149 6.8485 6.8984 6.9568 7.1024 7.2207 7.3263 7.3591 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8816 -13.8252 -7.7502 -7.3561 -6.0454 -5.7831 -4.8692 -4.8301 -4.8080 -4.0067 -3.9673 -3.9505 -3.6560 -3.3463 -3.2225 -2.8866 -2.7994 -2.5521 -2.2990 -2.2667 -2.2573 -2.0213 -1.9967 -1.9946 -1.9818 -1.9349 -1.8950 -1.8813 -1.8523 -1.8274 -1.8061 -1.7933 -1.7502 -1.7045 -1.5954 -1.5876 -1.5796 -1.5584 -1.5291 -1.5191 -1.5142 -1.4586 -1.4498 -1.4208 -1.4178 -1.4068 -1.4013 -1.3774 -1.3556 -1.3388 -1.3186 -1.3146 -1.2888 -1.2709 -1.2697 -1.2625 -1.2342 -1.2174 -1.2096 -1.1753 -1.1324 -1.1209 -1.0146 -0.9807 -0.9720 -0.9668 -0.9189 -0.8855 -0.8670 -0.8503 -0.8116 -0.8098 -0.7925 -0.7379 -0.7348 -0.7014 -0.6964 -0.6684 -0.6532 -0.5341 -0.5251 -0.5206 -0.5077 -0.5050 -0.4934 -0.4893 -0.4296 -0.4192 -0.4147 -0.4127 -0.3986 -0.3404 -0.3121 -0.3118 -0.2370 -0.1918 -0.1873 -0.1375 -0.1256 -0.1105 -0.0857 -0.0675 -0.0543 -0.0422 -0.0331 -0.0155 -0.0052 0.0076 0.0224 0.0435 0.0522 0.0600 0.0644 0.0720 0.1357 0.1419 0.1525 0.1625 0.1678 0.1845 0.1935 0.2004 0.2192 0.2337 0.2396 0.2506 0.2656 0.2696 0.2855 0.3033 0.3249 0.3385 0.3426 0.3492 0.3744 0.3923 0.4019 0.4131 0.4154 0.4258 0.4771 0.5184 0.5285 0.5354 0.5525 0.5632 0.5705 0.5991 0.6045 0.6283 0.6363 0.6396 0.6420 0.6436 0.6513 0.6722 0.7011 0.7348 0.7668 0.8062 0.8153 0.8371 0.8456 0.8559 0.8755 0.8788 0.8852 0.8931 0.8985 0.9056 0.9260 0.9500 0.9659 0.9854 0.9957 1.0186 1.0444 1.0600 1.0630 1.0673 1.0952 1.1393 1.1478 1.1537 1.1597 1.1817 1.1997 1.2302 1.2336 1.2507 1.2712 1.2907 1.2959 1.2985 1.3078 1.3112 1.3157 1.3212 1.3514 1.3605 1.3814 1.4103 1.4168 1.4654 1.4689 1.4774 1.4842 1.4991 1.5036 1.5236 1.5409 1.5433 1.5461 1.5564 1.5647 1.5778 1.5877 1.5993 1.6076 1.6145 1.6525 1.6855 1.7104 1.7169 1.7288 1.7480 1.7796 1.7982 1.8039 1.8188 1.8272 1.8332 1.8415 1.8459 1.8630 1.8671 1.8701 1.8802 1.8863 1.8905 1.9072 1.9285 1.9379 1.9450 1.9522 1.9550 1.9591 1.9616 1.9685 1.9764 1.9830 1.9857 1.9934 2.0000 2.0039 2.0250 2.0636 2.0736 2.0813 2.1124 2.5628 2.6333 2.6548 2.6681 2.8138 3.0940 3.3271 3.3719 3.7632 3.7752 3.9998 4.0780 4.1130 4.1612 4.3592 4.3752 4.4101 4.4962 4.5214 4.6157 4.6380 4.7772 5.2545 5.6002 5.6637 5.7005 5.7320 5.7447 5.8430 6.0953 6.1259 6.1343 6.2470 6.3788 6.4682 6.6336 6.6470 6.6804 7.0088 7.0390 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8730 -13.8184 -7.7452 -7.3484 -6.5709 -6.0412 -5.5430 -4.2290 -3.7050 -3.6842 -3.6719 -3.6657 -3.2740 -2.8778 -2.8689 -2.8635 -2.8216 -2.6160 -2.0859 -2.0838 -2.0529 -2.0518 -1.9360 -1.8888 -1.8873 -1.8835 -1.8723 -1.8673 -1.8445 -1.8422 -1.8416 -1.7999 -1.7994 -1.7776 -1.3544 -1.3215 -1.3057 -1.2109 -1.1677 -1.1484 -1.1475 -1.1038 -1.1037 -1.0400 -1.0221 -1.0180 -1.0035 -0.8713 -0.8362 -0.8248 -0.8167 -0.7885 -0.7610 -0.7459 -0.7273 -0.6952 -0.6590 -0.5096 -0.5023 -0.4918 -0.4796 -0.3873 -0.3261 -0.3246 -0.3124 -0.3065 -0.2263 -0.2207 -0.2069 -0.2037 -0.2011 -0.1989 -0.1910 -0.1829 -0.1779 -0.1751 -0.1429 -0.1286 -0.1073 -0.0749 -0.0545 -0.0522 -0.0513 -0.0425 0.0239 0.0242 0.0244 0.0253 0.1260 0.1370 0.1420 0.1619 0.1681 0.1718 0.1804 0.1851 0.1916 0.3522 0.3588 0.3880 0.3926 0.4121 0.4283 0.4407 0.4773 0.5093 0.5194 0.5379 0.5425 0.5553 0.5593 0.5708 0.5723 0.6047 0.6360 0.6419 0.6590 0.6666 0.6888 0.7091 0.7460 0.7689 0.7851 0.7869 0.7980 0.8141 0.8163 0.8513 0.8612 0.8675 0.8882 0.9694 0.9840 1.0074 1.0139 1.0177 1.0272 1.0327 1.0397 1.1259 1.1293 1.1981 1.2611 1.2894 1.3452 1.3554 1.3667 1.3705 1.3800 1.3936 1.3991 1.4002 1.4003 1.4011 1.4287 1.4354 1.4572 1.4585 1.4622 1.4769 1.4802 1.4913 1.5294 1.5556 1.5570 1.5656 1.5689 1.5742 1.5809 1.5916 1.6216 1.6448 1.6541 1.6705 1.6801 1.6994 1.7036 1.7096 1.7140 1.7188 1.7404 1.7516 1.7630 1.7763 1.7938 1.7989 1.8006 1.8043 1.8204 1.8319 1.8349 1.8582 1.8658 1.8869 1.9013 1.9059 1.9094 1.9151 1.9524 1.9706 1.9730 2.0053 2.0137 2.0498 2.0542 2.1165 2.1462 2.1570 2.1585 2.1622 2.1724 2.1749 2.1770 2.1824 2.1928 2.1950 2.2027 2.2501 2.2554 2.2687 2.3184 2.3407 2.3759 2.4516 2.4992 2.5105 2.5289 2.5502 2.5556 2.5564 2.5646 2.5701 2.5798 2.5837 2.5842 2.5900 2.5959 2.6096 2.6129 2.6299 2.6315 2.6823 2.7052 2.7064 2.7149 2.7203 2.7226 2.7452 2.7947 2.8176 2.8392 2.8420 2.8579 2.8631 2.8676 2.8705 2.8713 2.8726 2.9893 3.0328 3.0524 3.0872 3.1446 3.1768 3.2515 3.2587 3.2701 3.3077 3.4892 3.7115 3.7314 3.7442 3.8145 3.9508 3.9588 3.9668 3.9796 4.2447 4.2575 4.2860 4.3483 4.4510 5.0115 5.3707 5.3872 5.6225 5.6697 5.7015 5.8584 5.9944 6.4776 6.7768 6.8585 6.9216 6.9914 7.0280 7.0821 7.1803 7.2329 7.2638 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8730 -13.8184 -7.7475 -7.3478 -6.2343 -6.0043 -5.2273 -5.1700 -4.2721 -3.9292 -3.4361 -3.4108 -3.2553 -2.9549 -2.7126 -2.7024 -2.6914 -2.6562 -2.3944 -2.3102 -2.2977 -2.2845 -1.9101 -1.9038 -1.8783 -1.8677 -1.8500 -1.7363 -1.6662 -1.6549 -1.6310 -1.6090 -1.4889 -1.4718 -1.3069 -1.2170 -1.2008 -1.1818 -1.1710 -1.1465 -1.0936 -1.0803 -1.0368 -1.0304 -1.0195 -0.9971 -0.9712 -0.8665 -0.8280 -0.7944 -0.7781 -0.7694 -0.7590 -0.7390 -0.7328 -0.7250 -0.7163 -0.6988 -0.6564 -0.6494 -0.6306 -0.6171 -0.5791 -0.5461 -0.4473 -0.4258 -0.3319 -0.3118 -0.3006 -0.2956 -0.2762 -0.2463 -0.2386 -0.2167 -0.2006 -0.1897 -0.1859 -0.1826 -0.1454 -0.0773 0.0256 0.0529 0.0651 0.0760 0.0924 0.0979 0.1169 0.1323 0.1721 0.1809 0.1892 0.2050 0.2203 0.2262 0.2301 0.2375 0.3071 0.3132 0.3448 0.3644 0.4697 0.4842 0.4907 0.4975 0.5080 0.5182 0.5243 0.5373 0.5502 0.5621 0.5797 0.5823 0.5990 0.6366 0.6648 0.6812 0.6861 0.6874 0.7412 0.7472 0.7749 0.7827 0.7846 0.7921 0.8153 0.8316 0.8345 0.8595 0.8796 0.8902 0.9595 0.9827 0.9906 1.0053 1.0199 1.0268 1.0409 1.0691 1.1228 1.1316 1.1390 1.1608 1.1750 1.1864 1.1947 1.2036 1.2251 1.2294 1.2391 1.2453 1.2557 1.2746 1.3037 1.3125 1.3222 1.3663 1.3885 1.4005 1.4042 1.4157 1.4225 1.4526 1.4561 1.4676 1.4784 1.4931 1.5343 1.5543 1.5681 1.5842 1.5955 1.6012 1.6163 1.6280 1.6624 1.6713 1.6969 1.7356 1.7423 1.7547 1.7589 1.7865 1.8105 1.8311 1.8578 1.8602 1.8760 1.8897 1.9086 1.9232 1.9292 1.9502 1.9715 1.9962 2.0101 2.0479 2.0510 2.0534 2.0649 2.0855 2.1001 2.1116 2.1251 2.1465 2.1576 2.1716 2.1762 2.1924 2.2173 2.2228 2.2371 2.2409 2.2465 2.2538 2.2605 2.2635 2.2818 2.3056 2.3300 2.3641 2.3911 2.3973 2.4062 2.4098 2.4197 2.4359 2.4437 2.4510 2.4590 2.4666 2.4722 2.4837 2.4925 2.4984 2.5102 2.5283 2.5556 2.5686 2.5776 2.6001 2.6073 2.6185 2.6272 2.6336 2.6365 2.6404 2.6526 2.6762 2.6835 2.7141 2.7186 2.7302 2.7415 2.8011 2.8436 2.8672 2.8746 2.9106 2.9603 2.9680 2.9831 2.9947 3.0006 3.0882 3.1046 3.1264 3.1752 3.2158 3.3266 3.5252 3.8596 3.9179 4.0194 4.1645 4.1922 4.2311 4.3769 4.6600 4.9253 5.0452 5.1238 5.4126 5.4429 5.4881 5.5013 5.6110 5.6790 5.8593 6.0869 6.1889 6.3092 6.3776 6.8291 6.9009 6.9763 7.0449 7.2134 7.2769 7.3335 7.3614 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8729 -13.8190 -7.7485 -7.3481 -6.0452 -5.8279 -4.9115 -4.8604 -4.8508 -4.0083 -3.9907 -3.9614 -3.6708 -3.2980 -3.1456 -2.8448 -2.7369 -2.3612 -2.1724 -2.0945 -2.0873 -1.6910 -1.6846 -1.6681 -1.6666 -1.6479 -1.6103 -1.5905 -1.5768 -1.5492 -1.5443 -1.4818 -1.4461 -1.4131 -1.1929 -1.1870 -1.1802 -1.1515 -1.1494 -1.1363 -1.1290 -1.0638 -1.0334 -0.9945 -0.9760 -0.9604 -0.9394 -0.9279 -0.9194 -0.9170 -0.9111 -0.8937 -0.7992 -0.7927 -0.7826 -0.7746 -0.7530 -0.7306 -0.7254 -0.6973 -0.6370 -0.6006 -0.5999 -0.5957 -0.5431 -0.5404 -0.5056 -0.4498 -0.4018 -0.3936 -0.2760 -0.2680 -0.2564 -0.2358 -0.2303 -0.2138 -0.1797 -0.1789 -0.1235 -0.1050 -0.0868 -0.0402 -0.0329 -0.0231 0.0030 0.0410 0.1186 0.1247 0.1612 0.1676 0.2031 0.2119 0.2640 0.2648 0.3148 0.3626 0.3851 0.3981 0.4111 0.4264 0.4443 0.4450 0.4551 0.4644 0.4970 0.5433 0.5509 0.5567 0.5643 0.5811 0.5867 0.5948 0.6022 0.6093 0.6359 0.6617 0.7037 0.7666 0.7776 0.7902 0.7947 0.8094 0.8340 0.8435 0.8565 0.8636 0.8806 0.8888 0.8992 0.9041 0.9576 0.9636 0.9941 1.0017 1.0074 1.0297 1.0367 1.0428 1.0450 1.0542 1.0778 1.1299 1.1579 1.1647 1.1705 1.1805 1.1876 1.1955 1.2029 1.2185 1.2221 1.2453 1.2529 1.3000 1.3040 1.3063 1.3204 1.3255 1.4172 1.4240 1.4542 1.4632 1.4738 1.4986 1.5011 1.5116 1.5164 1.5238 1.5327 1.5602 1.5614 1.6030 1.6207 1.6300 1.6335 1.6504 1.6770 1.6973 1.7049 1.7084 1.7140 1.7622 1.7700 1.7738 1.7877 1.7917 1.8106 1.8683 1.8997 1.9161 1.9246 1.9269 1.9399 1.9600 1.9687 1.9730 1.9878 1.9935 2.0031 2.0190 2.0396 2.0571 2.0897 2.1022 2.1103 2.1289 2.1421 2.1543 2.1856 2.1972 2.2085 2.2095 2.2182 2.2224 2.2430 2.2524 2.2639 2.2657 2.2882 2.3064 2.3165 2.3482 2.3542 2.3748 2.4208 2.4392 2.4577 2.4815 2.5005 2.5247 2.5336 2.5429 2.5497 2.5596 2.5728 2.5822 2.5841 2.5864 2.5995 2.6026 2.6236 2.6651 2.6732 2.6875 2.6915 2.7038 2.7093 2.7103 2.7223 2.7304 2.7334 2.7453 2.7565 2.7628 2.7715 2.7944 2.7978 2.8409 2.8473 2.8655 3.0785 3.1023 3.1781 3.2031 3.2464 3.4841 3.7782 3.8250 4.2091 4.2322 4.3003 4.3678 4.4815 4.5079 4.6284 4.7097 4.7245 4.7444 4.7550 4.8779 4.9012 4.9475 5.3270 5.6540 5.7563 5.9357 5.9735 5.9876 6.0292 6.2138 6.3399 6.3846 6.4007 6.4589 6.6362 6.6861 6.8525 6.9414 7.1402 7.1775 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8730 -13.8191 -7.7464 -7.3487 -6.2306 -5.9967 -5.2283 -5.1737 -4.2775 -3.9338 -3.4292 -3.4087 -3.2666 -2.9416 -2.7123 -2.7031 -2.6883 -2.6634 -2.3941 -2.3075 -2.2982 -2.2853 -1.9098 -1.9031 -1.8761 -1.8675 -1.8541 -1.7412 -1.6668 -1.6556 -1.6278 -1.6079 -1.4884 -1.4714 -1.3061 -1.2122 -1.2035 -1.1796 -1.1703 -1.1468 -1.0950 -1.0815 -1.0376 -1.0295 -1.0156 -1.0011 -0.9691 -0.8670 -0.8283 -0.7938 -0.7772 -0.7735 -0.7575 -0.7394 -0.7345 -0.7224 -0.7155 -0.6997 -0.6545 -0.6514 -0.6286 -0.6167 -0.5830 -0.5459 -0.4480 -0.4259 -0.3311 -0.3130 -0.3067 -0.2917 -0.2759 -0.2459 -0.2378 -0.2176 -0.1990 -0.1913 -0.1870 -0.1844 -0.1449 -0.0757 0.0291 0.0562 0.0610 0.0774 0.0931 0.0968 0.1141 0.1335 0.1691 0.1779 0.1882 0.2059 0.2237 0.2290 0.2343 0.2384 0.3072 0.3133 0.3435 0.3647 0.4598 0.4828 0.4889 0.4962 0.5082 0.5160 0.5285 0.5316 0.5626 0.5666 0.5757 0.5790 0.6068 0.6297 0.6625 0.6753 0.6823 0.6911 0.7431 0.7510 0.7787 0.7826 0.7856 0.7935 0.8183 0.8258 0.8386 0.8585 0.8700 0.8872 0.9642 0.9822 0.9910 1.0042 1.0172 1.0296 1.0405 1.0691 1.1219 1.1351 1.1383 1.1631 1.1787 1.1931 1.1946 1.2064 1.2206 1.2300 1.2345 1.2447 1.2561 1.2736 1.2990 1.3078 1.3242 1.3745 1.3893 1.3973 1.4022 1.4135 1.4230 1.4503 1.4559 1.4616 1.4791 1.4860 1.5413 1.5551 1.5627 1.5832 1.5952 1.6018 1.6111 1.6329 1.6624 1.6723 1.6858 1.7339 1.7408 1.7569 1.7650 1.7837 1.8066 1.8302 1.8578 1.8649 1.8763 1.8844 1.9067 1.9198 1.9336 1.9535 1.9699 2.0007 2.0137 2.0430 2.0510 2.0526 2.0648 2.0836 2.1021 2.1121 2.1285 2.1462 2.1546 2.1714 2.1774 2.1910 2.2147 2.2290 2.2375 2.2412 2.2446 2.2539 2.2589 2.2622 2.2820 2.3084 2.3280 2.3665 2.3923 2.3986 2.4044 2.4092 2.4208 2.4357 2.4408 2.4495 2.4612 2.4660 2.4748 2.4832 2.4903 2.4982 2.5150 2.5288 2.5583 2.5611 2.5835 2.6000 2.6095 2.6178 2.6239 2.6332 2.6357 2.6407 2.6514 2.6762 2.6790 2.7138 2.7197 2.7319 2.7423 2.7898 2.8485 2.8657 2.8743 2.9104 2.9577 2.9674 2.9834 2.9945 3.0043 3.0826 3.1039 3.1193 3.1696 3.2230 3.3417 3.5210 3.8724 3.9137 4.0150 4.1402 4.1790 4.2323 4.3968 4.6519 4.9498 5.0511 5.1059 5.3986 5.4197 5.4861 5.5003 5.6149 5.7275 5.8564 6.0866 6.1997 6.2987 6.3817 6.8315 6.8836 6.9899 7.0471 7.2029 7.2800 7.3525 7.4278 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8729 -13.8190 -7.7483 -7.3481 -6.0473 -5.8253 -4.9094 -4.8670 -4.8460 -4.0210 -3.9840 -3.9603 -3.6606 -3.2971 -3.1670 -2.8347 -2.7230 -2.3707 -2.1774 -2.0962 -2.0882 -1.6849 -1.6757 -1.6682 -1.6644 -1.6483 -1.6092 -1.5914 -1.5891 -1.5556 -1.5438 -1.4810 -1.4460 -1.4126 -1.1976 -1.1815 -1.1735 -1.1513 -1.1493 -1.1381 -1.0829 -1.0667 -1.0377 -1.0011 -0.9836 -0.9594 -0.9510 -0.9252 -0.9196 -0.9180 -0.9151 -0.9014 -0.8122 -0.7932 -0.7875 -0.7740 -0.7416 -0.7271 -0.7250 -0.7046 -0.6333 -0.6029 -0.6015 -0.5938 -0.5428 -0.5394 -0.4949 -0.4503 -0.4121 -0.3888 -0.2891 -0.2772 -0.2551 -0.2337 -0.2274 -0.1944 -0.1821 -0.1762 -0.1242 -0.1056 -0.0776 -0.0446 -0.0329 -0.0222 0.0074 0.0201 0.1185 0.1239 0.1581 0.1687 0.2061 0.2085 0.2641 0.2648 0.3194 0.3634 0.3828 0.3999 0.4117 0.4272 0.4429 0.4465 0.4558 0.4660 0.4936 0.5351 0.5487 0.5589 0.5667 0.5827 0.5917 0.5944 0.6008 0.6167 0.6349 0.6598 0.7028 0.7499 0.7786 0.7856 0.7943 0.8100 0.8251 0.8418 0.8612 0.8684 0.8778 0.8889 0.8974 0.9283 0.9562 0.9870 0.9961 1.0019 1.0120 1.0322 1.0355 1.0403 1.0474 1.0633 1.0800 1.1216 1.1585 1.1624 1.1694 1.1752 1.1802 1.1973 1.2082 1.2190 1.2256 1.2392 1.2545 1.2877 1.3036 1.3063 1.3189 1.3319 1.3995 1.4366 1.4498 1.4577 1.4660 1.4969 1.5061 1.5099 1.5183 1.5223 1.5563 1.5597 1.5674 1.6041 1.6164 1.6236 1.6328 1.6507 1.6862 1.6929 1.7043 1.7097 1.7218 1.7557 1.7692 1.7817 1.7868 1.7922 1.8044 1.8614 1.9028 1.9163 1.9235 1.9289 1.9365 1.9509 1.9699 1.9758 1.9849 1.9919 2.0108 2.0172 2.0334 2.0625 2.0900 2.0978 2.1127 2.1330 2.1479 2.1644 2.1868 2.2012 2.2020 2.2098 2.2165 2.2193 2.2294 2.2553 2.2645 2.2704 2.2900 2.3007 2.3130 2.3452 2.3582 2.3708 2.4323 2.4364 2.4575 2.4807 2.5082 2.5216 2.5309 2.5458 2.5553 2.5587 2.5727 2.5827 2.5847 2.5856 2.5961 2.6041 2.6229 2.6670 2.6733 2.6821 2.6944 2.6999 2.7075 2.7134 2.7203 2.7268 2.7374 2.7442 2.7551 2.7660 2.7706 2.7898 2.7992 2.8408 2.8471 2.8515 3.0778 3.1042 3.1947 3.2014 3.2407 3.4561 3.7700 3.8119 4.2133 4.2303 4.2947 4.4052 4.4874 4.5041 4.6098 4.6941 4.7182 4.7374 4.7585 4.8650 4.9071 5.0039 5.3327 5.7311 5.7903 5.9355 5.9653 5.9797 6.0533 6.2164 6.3151 6.3816 6.3975 6.4383 6.5554 6.6746 6.8478 6.8674 7.1396 7.2144 the Fermi energy is 2.5184 ev ! total energy = -4875.90025555 Ry Harris-Foulkes estimate = -4875.90025555 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71119.96129481 Ry hartree contribution = 36100.20111573 Ry xc contribution = -2022.21648550 Ry ewald contribution = 32168.40039912 Ry Dispersion Correction = -2.26260626 Ry smearing contrib. (-TS) = -0.06138385 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell convergence has been achieved in 43 iterations negative rho (up, down): 6.289E-04 4.892E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004796 0.00032800 0.00781955 atom 2 type 1 force = -0.00014942 -0.00006797 0.00779848 atom 3 type 1 force = -0.00007322 0.00005545 0.00597132 atom 4 type 1 force = 0.00017115 -0.00000258 0.00713977 atom 5 type 1 force = 0.00392369 0.00048856 -0.01684885 atom 6 type 1 force = 0.00256050 -0.00110085 -0.01675530 atom 7 type 1 force = 0.00073607 0.00076717 -0.00042570 atom 8 type 1 force = -0.00059133 0.00115700 0.00096761 atom 9 type 1 force = -0.00004274 0.00376002 0.00068296 atom 10 type 1 force = -0.00160270 -0.00344296 0.00048694 atom 11 type 1 force = -0.00130528 0.00129040 0.00243077 atom 12 type 1 force = -0.00224053 -0.00113861 -0.00214519 atom 13 type 1 force = -0.00000399 -0.00013575 0.00793492 atom 14 type 1 force = 0.00029978 -0.00007627 0.00791827 atom 15 type 1 force = 0.00004113 -0.00005376 0.00638167 atom 16 type 1 force = 0.00028465 -0.00000630 0.00596783 atom 17 type 1 force = 0.00314630 -0.00100500 -0.01732058 atom 18 type 1 force = 0.00424733 -0.00006970 -0.01657243 atom 19 type 1 force = -0.00152749 0.00279453 0.00039810 atom 20 type 1 force = -0.00242542 -0.00191120 -0.00164426 atom 21 type 1 force = -0.00173071 -0.00121730 -0.00069545 atom 22 type 1 force = -0.00244107 0.00097525 0.00173405 atom 23 type 1 force = -0.00269734 -0.00040150 0.00345328 atom 24 type 1 force = -0.00078312 0.00120959 0.00212275 atom 25 type 1 force = 0.00001817 -0.00015402 0.00789304 atom 26 type 1 force = 0.00037491 -0.00007856 0.00780609 atom 27 type 1 force = 0.00040811 0.00025886 0.00590939 atom 28 type 1 force = 0.00001186 -0.00003424 0.00599505 atom 29 type 1 force = 0.00342107 -0.00065718 -0.01707121 atom 30 type 1 force = 0.00351125 0.00035363 -0.01723919 atom 31 type 1 force = -0.00258397 -0.00140796 0.00073366 atom 32 type 1 force = 0.00067329 0.00039376 0.00004329 atom 33 type 1 force = 0.00121177 0.00267699 0.00100189 atom 34 type 1 force = 0.00248331 -0.00025200 -0.00009539 atom 35 type 1 force = 0.00174414 -0.00036046 -0.00177499 atom 36 type 1 force = 0.00097804 0.00061757 0.00338544 atom 37 type 1 force = 0.00000810 0.00027593 0.00788024 atom 38 type 1 force = -0.00005954 -0.00007191 0.00789499 atom 39 type 1 force = 0.00022406 -0.00016214 0.00602427 atom 40 type 1 force = -0.00005315 -0.00004857 0.00612947 atom 41 type 1 force = 0.00396406 -0.00045527 -0.01647313 atom 42 type 1 force = 0.00320129 -0.00019529 -0.01675262 atom 43 type 1 force = -0.00094137 0.00142045 -0.00160325 atom 44 type 1 force = -0.00018097 0.00106010 -0.00085343 atom 45 type 1 force = -0.00122410 0.00227483 0.00237747 atom 46 type 1 force = 0.00016806 0.00127393 0.00294053 atom 47 type 1 force = 0.00077415 0.00047225 0.00108667 atom 48 type 1 force = -0.00101993 0.00281984 0.00046057 atom 49 type 2 force = -0.01048365 -0.00940683 0.00215657 atom 50 type 2 force = 0.00195698 -0.00984679 0.00486277 atom 51 type 3 force = 0.00195662 0.00599954 -0.00059926 atom 52 type 3 force = -0.00321086 -0.00177307 0.00492713 atom 53 type 3 force = -0.00291945 -0.00590967 -0.00332914 atom 54 type 3 force = -0.00216056 0.00872006 -0.00051739 Total force = 0.027270 Total SCF correction = 0.000111 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.289E-04 4.892E-04 total stress (Ry/bohr**3) (kbar) P= -25.41 -0.00023514 0.00000018 -0.00002981 -34.59 0.03 -4.39 0.00000018 -0.00023844 -0.00000840 0.03 -35.08 -1.24 -0.00002981 -0.00000840 -0.00004470 -4.39 -1.24 -6.58 number of scf cycles = 17 number of bfgs steps = 16 energy old = -4875.8991117471 Ry energy new = -4875.9002555545 Ry CASE: energy _new < energy _old new trust radius = 0.0641470933 bohr new conv_thr = 0.0000000010 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.792772780 3.514411771 5.191504742 Ni 3.543887766 1.757316799 5.195535218 Ni 3.553893716 3.503517893 6.908131092 Ni 1.841042387 1.775881141 6.927121190 Ni 1.786244183 3.527608939 8.584619951 Ni 3.617203418 1.758391917 8.696756553 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.799175952 7.035951355 5.208854836 Ni 3.551050209 5.284585738 5.203882893 Ni 3.570194496 7.072197128 6.928566688 Ni 1.823820455 5.277988826 6.894821161 Ni 1.815166893 7.037379218 8.578024246 Ni 3.582748745 5.287167321 8.560449859 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.306314611 3.519030376 5.199572244 Ni 7.062778193 1.751490890 5.201882882 Ni 7.105899279 3.509771433 6.871908795 Ni 5.311479553 1.753296100 6.900343409 Ni 5.390007947 3.574398842 8.472542139 Ni 7.084266946 1.751309715 8.558703886 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.302968764 7.038848846 5.197833220 Ni 7.070507494 5.276998955 5.196473917 Ni 7.091238888 7.032453927 6.890704125 Ni 5.316790514 5.294889943 6.864946205 Ni 5.353903768 7.012561487 8.575702162 Ni 7.101419895 5.284825097 8.562843614 N 4.205527894 2.555918891 10.490966304 N 3.107798749 3.248588511 11.147203508 H 4.954409559 3.273472131 10.351507782 H 4.644365181 1.821472625 11.063258138 H 3.403843877 3.626743377 12.059624618 H 2.398198020 2.522174195 11.279381381 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001078 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001078 negative rho (up, down): 6.973E-04 4.983E-04 total cpu time spent up to now is 12015.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 2.007E-03 1.825E-03 total cpu time spent up to now is 12036.5 secs total energy = -4875.90078734 Ry Harris-Foulkes estimate = -4875.90133356 Ry estimated scf accuracy < 0.00204536 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 5.5 negative rho (up, down): 1.693E-03 1.511E-03 total cpu time spent up to now is 12048.9 secs total energy = -4875.89669144 Ry Harris-Foulkes estimate = -4875.90509737 Ry estimated scf accuracy < 0.83128835 Ry total magnetization = 29.76 Bohr mag/cell absolute magnetization = 34.58 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 5.0 negative rho (up, down): 1.472E-03 1.292E-03 total cpu time spent up to now is 12061.0 secs total energy = -4875.90034234 Ry Harris-Foulkes estimate = -4875.90198235 Ry estimated scf accuracy < 0.08852872 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 1.4 negative rho (up, down): 1.312E-03 1.135E-03 total cpu time spent up to now is 12068.4 secs total energy = -4875.90108879 Ry Harris-Foulkes estimate = -4875.90122386 Ry estimated scf accuracy < 0.00195607 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 1.0 negative rho (up, down): 1.185E-03 1.012E-03 total cpu time spent up to now is 12075.5 secs total energy = -4875.90101144 Ry Harris-Foulkes estimate = -4875.90130729 Ry estimated scf accuracy < 0.01055811 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 1.0 negative rho (up, down): 9.860E-04 8.256E-04 total cpu time spent up to now is 12082.7 secs total energy = -4875.90108281 Ry Harris-Foulkes estimate = -4875.90128278 Ry estimated scf accuracy < 0.00520428 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 2.0 negative rho (up, down): 8.961E-04 7.390E-04 total cpu time spent up to now is 12090.5 secs total energy = -4875.90114638 Ry Harris-Foulkes estimate = -4875.90122796 Ry estimated scf accuracy < 0.00126359 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 1.0 negative rho (up, down): 8.213E-04 6.679E-04 total cpu time spent up to now is 12097.6 secs total energy = -4875.90118944 Ry Harris-Foulkes estimate = -4875.90120758 Ry estimated scf accuracy < 0.00032738 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.63E-08, avg # of iterations = 1.0 negative rho (up, down): 7.631E-04 6.137E-04 total cpu time spent up to now is 12104.8 secs total energy = -4875.90119653 Ry Harris-Foulkes estimate = -4875.90122056 Ry estimated scf accuracy < 0.00049170 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.63E-08, avg # of iterations = 1.0 negative rho (up, down): 7.290E-04 5.805E-04 total cpu time spent up to now is 12112.0 secs total energy = -4875.90120923 Ry Harris-Foulkes estimate = -4875.90121699 Ry estimated scf accuracy < 0.00013577 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 1.0 negative rho (up, down): 7.000E-04 5.537E-04 total cpu time spent up to now is 12119.1 secs total energy = -4875.90121571 Ry Harris-Foulkes estimate = -4875.90121736 Ry estimated scf accuracy < 0.00005391 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.3 negative rho (up, down): 6.804E-04 5.356E-04 total cpu time spent up to now is 12126.7 secs total energy = -4875.90121428 Ry Harris-Foulkes estimate = -4875.90122168 Ry estimated scf accuracy < 0.00019977 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.0 negative rho (up, down): 6.680E-04 5.234E-04 total cpu time spent up to now is 12133.8 secs total energy = -4875.90120693 Ry Harris-Foulkes estimate = -4875.90123173 Ry estimated scf accuracy < 0.00288414 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.0 negative rho (up, down): 6.569E-04 5.138E-04 total cpu time spent up to now is 12140.9 secs total energy = -4875.90122025 Ry Harris-Foulkes estimate = -4875.90122140 Ry estimated scf accuracy < 0.00004872 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.86E-09, avg # of iterations = 1.0 negative rho (up, down): 6.487E-04 5.075E-04 total cpu time spent up to now is 12148.0 secs total energy = -4875.90122124 Ry Harris-Foulkes estimate = -4875.90122224 Ry estimated scf accuracy < 0.00002557 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.437E-04 5.030E-04 total cpu time spent up to now is 12155.1 secs total energy = -4875.90122164 Ry Harris-Foulkes estimate = -4875.90122255 Ry estimated scf accuracy < 0.00001735 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 1.0 negative rho (up, down): 6.402E-04 4.994E-04 total cpu time spent up to now is 12162.3 secs total energy = -4875.90122196 Ry Harris-Foulkes estimate = -4875.90122255 Ry estimated scf accuracy < 0.00001878 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.973E-04 total cpu time spent up to now is 12169.5 secs total energy = -4875.90122217 Ry Harris-Foulkes estimate = -4875.90122265 Ry estimated scf accuracy < 0.00001700 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 1.0 negative rho (up, down): 6.360E-04 4.965E-04 total cpu time spent up to now is 12176.6 secs total energy = -4875.90122224 Ry Harris-Foulkes estimate = -4875.90122279 Ry estimated scf accuracy < 0.00001243 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 1.0 negative rho (up, down): 6.347E-04 4.953E-04 total cpu time spent up to now is 12183.8 secs total energy = -4875.90122249 Ry Harris-Foulkes estimate = -4875.90122263 Ry estimated scf accuracy < 0.00000273 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 1.0 negative rho (up, down): 6.340E-04 4.948E-04 total cpu time spent up to now is 12191.0 secs total energy = -4875.90122256 Ry Harris-Foulkes estimate = -4875.90122264 Ry estimated scf accuracy < 0.00000113 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 negative rho (up, down): 6.337E-04 4.948E-04 total cpu time spent up to now is 12198.9 secs total energy = -4875.90122255 Ry Harris-Foulkes estimate = -4875.90122266 Ry estimated scf accuracy < 0.00000163 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 1.0 negative rho (up, down): 6.329E-04 4.939E-04 total cpu time spent up to now is 12206.0 secs total energy = -4875.90122258 Ry Harris-Foulkes estimate = -4875.90122265 Ry estimated scf accuracy < 0.00000859 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.934E-04 total cpu time spent up to now is 12213.1 secs total energy = -4875.90122263 Ry Harris-Foulkes estimate = -4875.90122265 Ry estimated scf accuracy < 0.00000216 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.930E-04 total cpu time spent up to now is 12220.3 secs total energy = -4875.90122264 Ry Harris-Foulkes estimate = -4875.90122266 Ry estimated scf accuracy < 0.00000057 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.930E-04 total cpu time spent up to now is 12227.5 secs total energy = -4875.90122264 Ry Harris-Foulkes estimate = -4875.90122267 Ry estimated scf accuracy < 0.00000060 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.0 negative rho (up, down): 6.318E-04 4.926E-04 total cpu time spent up to now is 12234.6 secs total energy = -4875.90122266 Ry Harris-Foulkes estimate = -4875.90122266 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.315E-04 4.921E-04 total cpu time spent up to now is 12241.8 secs total energy = -4875.90122267 Ry Harris-Foulkes estimate = -4875.90122267 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 2.0 negative rho (up, down): 6.314E-04 4.921E-04 total cpu time spent up to now is 12249.6 secs total energy = -4875.90122267 Ry Harris-Foulkes estimate = -4875.90122268 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.313E-04 4.919E-04 total cpu time spent up to now is 12256.8 secs total energy = -4875.90122268 Ry Harris-Foulkes estimate = -4875.90122268 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.916E-04 total cpu time spent up to now is 12263.9 secs total energy = -4875.90122269 Ry Harris-Foulkes estimate = -4875.90122268 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.915E-04 total cpu time spent up to now is 12271.1 secs total energy = -4875.90122269 Ry Harris-Foulkes estimate = -4875.90122269 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.310E-04 4.914E-04 total cpu time spent up to now is 12278.3 secs total energy = -4875.90122270 Ry Harris-Foulkes estimate = -4875.90122269 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.310E-04 4.913E-04 total cpu time spent up to now is 12285.4 secs total energy = -4875.90122269 Ry Harris-Foulkes estimate = -4875.90122270 Ry estimated scf accuracy < 0.00000083 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.911E-04 total cpu time spent up to now is 12292.5 secs total energy = -4875.90122270 Ry Harris-Foulkes estimate = -4875.90122270 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.911E-04 total cpu time spent up to now is 12299.7 secs total energy = -4875.90122270 Ry Harris-Foulkes estimate = -4875.90122270 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.910E-04 total cpu time spent up to now is 12306.8 secs total energy = -4875.90122270 Ry Harris-Foulkes estimate = -4875.90122270 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.909E-04 total cpu time spent up to now is 12313.9 secs total energy = -4875.90122270 Ry Harris-Foulkes estimate = -4875.90122270 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.909E-04 total cpu time spent up to now is 12321.0 secs total energy = -4875.90122270 Ry Harris-Foulkes estimate = -4875.90122271 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.909E-04 total cpu time spent up to now is 12328.1 secs total energy = -4875.90122271 Ry Harris-Foulkes estimate = -4875.90122271 Ry estimated scf accuracy < 7.2E-09 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.909E-04 total cpu time spent up to now is 12335.3 secs total energy = -4875.90122271 Ry Harris-Foulkes estimate = -4875.90122271 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.909E-04 total cpu time spent up to now is 12342.5 secs total energy = -4875.90122271 Ry Harris-Foulkes estimate = -4875.90122271 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.54E-13, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.909E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7163 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7180 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6508 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6523 constr: 0.0000 atom: 5 charge: 7.3433 magn: 0.6110 constr: 0.0000 atom: 6 charge: 7.3432 magn: 0.6183 constr: 0.0000 atom: 7 charge: 7.3260 magn: 0.6073 constr: 0.0000 atom: 8 charge: 7.3258 magn: 0.6136 constr: 0.0000 atom: 9 charge: 7.2558 magn: 0.6388 constr: 0.0000 atom: 10 charge: 7.2682 magn: 0.6270 constr: 0.0000 atom: 11 charge: 6.9778 magn: 0.6715 constr: 0.0000 atom: 12 charge: 7.2091 magn: 0.5890 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7181 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7162 constr: 0.0000 atom: 15 charge: 7.3375 magn: 0.6496 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6456 constr: 0.0000 atom: 17 charge: 7.3433 magn: 0.6181 constr: 0.0000 atom: 18 charge: 7.3432 magn: 0.6064 constr: 0.0000 atom: 19 charge: 7.3309 magn: 0.6185 constr: 0.0000 atom: 20 charge: 7.3279 magn: 0.6141 constr: 0.0000 atom: 21 charge: 7.2894 magn: 0.6190 constr: 0.0000 atom: 22 charge: 7.2631 magn: 0.6240 constr: 0.0000 atom: 23 charge: 7.2159 magn: 0.6962 constr: 0.0000 atom: 24 charge: 7.2078 magn: 0.6815 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7217 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7185 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6524 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6449 constr: 0.0000 atom: 29 charge: 7.3432 magn: 0.6121 constr: 0.0000 atom: 30 charge: 7.3431 magn: 0.6188 constr: 0.0000 atom: 31 charge: 7.3270 magn: 0.6040 constr: 0.0000 atom: 32 charge: 7.3301 magn: 0.6209 constr: 0.0000 atom: 33 charge: 7.2653 magn: 0.6280 constr: 0.0000 atom: 34 charge: 7.2849 magn: 0.6384 constr: 0.0000 atom: 35 charge: 7.1283 magn: 0.6005 constr: 0.0000 atom: 36 charge: 7.2377 magn: 0.6795 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7175 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7211 constr: 0.0000 atom: 39 charge: 7.3376 magn: 0.6495 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6454 constr: 0.0000 atom: 41 charge: 7.3429 magn: 0.6125 constr: 0.0000 atom: 42 charge: 7.3432 magn: 0.6118 constr: 0.0000 atom: 43 charge: 7.3299 magn: 0.6103 constr: 0.0000 atom: 44 charge: 7.3287 magn: 0.6199 constr: 0.0000 atom: 45 charge: 7.2923 magn: 0.6290 constr: 0.0000 atom: 46 charge: 7.2698 magn: 0.6222 constr: 0.0000 atom: 47 charge: 7.2338 magn: 0.6917 constr: 0.0000 atom: 48 charge: 7.1982 magn: 0.6895 constr: 0.0000 atom: 49 charge: 0.8031 magn: 0.0009 constr: 0.0000 atom: 50 charge: 1.0276 magn: -0.0009 constr: 0.0000 atom: 51 charge: 0.1483 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.2992 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.4983 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4202 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 12349.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8968 -13.7832 -7.7126 -7.3777 -6.5286 -6.0247 -5.5049 -4.2003 -3.7089 -3.6843 -3.6682 -3.6628 -3.3031 -2.9089 -2.8992 -2.8930 -2.8577 -2.7047 -2.4268 -2.4235 -2.4051 -2.4034 -2.2184 -2.2070 -2.2026 -2.1448 -2.1431 -2.1097 -2.0758 -2.0753 -2.0020 -1.9905 -1.9872 -1.9309 -1.7498 -1.7434 -1.7258 -1.6998 -1.6989 -1.5599 -1.5040 -1.4460 -1.4458 -1.3868 -1.3569 -1.3462 -1.3430 -1.3389 -1.3192 -1.3160 -1.2110 -1.2042 -1.1933 -1.1867 -1.1602 -1.1546 -0.9955 -0.9241 -0.9212 -0.9154 -0.9043 -0.8983 -0.8971 -0.8859 -0.8812 -0.8661 -0.7753 -0.7705 -0.7581 -0.7541 -0.7529 -0.7468 -0.7353 -0.7295 -0.7208 -0.7050 -0.6904 -0.6820 -0.6671 -0.6612 -0.6460 -0.6435 -0.6373 -0.6243 -0.5340 -0.5336 -0.5328 -0.5306 -0.4553 -0.3842 -0.3748 -0.3683 -0.3500 -0.3194 -0.3148 -0.3054 -0.3003 -0.1774 -0.1762 -0.1620 -0.1582 -0.1577 -0.1425 -0.1172 -0.0945 -0.0895 -0.0388 -0.0353 -0.0224 -0.0182 -0.0156 -0.0095 -0.0023 0.0070 0.0351 0.0397 0.0587 0.0680 0.0745 0.0940 0.1192 0.1314 0.1397 0.1994 0.2036 0.2194 0.2248 0.2338 0.2452 0.2532 0.2748 0.3596 0.3685 0.3731 0.3937 0.4104 0.4117 0.5394 0.5569 0.5766 0.5938 0.6152 0.6400 0.6729 0.6769 0.6776 0.6789 0.6794 0.7022 0.7265 0.7328 0.7439 0.7556 0.7636 0.7641 0.7766 0.7846 0.8094 0.8327 0.8446 0.8776 0.8898 0.8928 0.9052 0.9287 0.9548 0.9564 0.9668 0.9697 0.9843 0.9898 0.9943 0.9979 0.9994 1.0192 1.0417 1.0456 1.0678 1.0690 1.0789 1.0814 1.0983 1.1047 1.1267 1.1452 1.1592 1.1667 1.1810 1.1894 1.1925 1.1969 1.2120 1.2253 1.2474 1.2485 1.2575 1.2627 1.3024 1.3449 1.3614 1.3654 1.3970 1.4122 1.4148 1.4179 1.4212 1.4279 1.4326 1.4351 1.4407 1.4470 1.5237 1.5678 1.5747 1.5915 1.6023 1.6169 1.6262 1.6340 1.6548 1.6907 1.6978 1.7369 1.7434 1.7645 1.7697 1.7760 1.7779 1.7831 1.7915 1.7950 1.8253 1.8286 1.8528 1.8624 1.8828 1.9175 1.9228 1.9254 1.9351 1.9485 1.9506 1.9534 1.9611 1.9666 1.9721 1.9805 2.0420 2.0460 2.0500 2.0561 2.0697 2.0719 2.0803 2.0814 2.0944 2.0996 2.1643 2.3267 2.3335 2.6703 2.6747 2.6936 2.6972 2.7187 2.7456 2.7675 2.8665 3.2517 3.3038 3.3146 3.3291 3.3962 3.4477 3.4867 3.4881 3.5265 3.8105 3.8257 3.8566 4.0567 4.3760 5.0045 5.3390 5.3450 5.3865 5.4191 5.4623 5.6933 5.9481 6.5006 6.7056 6.7638 6.8407 6.9279 6.9699 7.0148 7.0616 7.0618 7.0874 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8967 -13.7833 -7.7148 -7.3771 -6.1972 -5.9846 -5.1907 -5.1326 -4.2482 -3.9071 -3.4539 -3.4252 -3.2800 -2.9830 -2.8049 -2.7943 -2.7681 -2.7351 -2.5199 -2.5167 -2.4820 -2.4639 -2.2333 -2.2271 -2.1897 -2.0930 -2.0789 -2.0270 -2.0054 -1.8893 -1.8812 -1.8741 -1.8509 -1.8274 -1.6788 -1.6326 -1.6272 -1.5984 -1.5917 -1.5576 -1.5437 -1.5289 -1.5103 -1.4413 -1.4065 -1.3239 -1.3107 -1.3056 -1.2922 -1.2894 -1.2760 -1.2703 -1.2381 -1.2057 -1.1928 -1.1823 -1.1638 -1.1528 -1.1171 -1.1058 -1.0926 -1.0878 -1.0249 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1.4092 1.4306 1.4406 1.4563 1.4656 1.4716 1.4801 1.4837 1.5008 1.5044 1.5587 1.5686 1.5792 1.5883 1.5919 1.5953 1.6032 1.6101 1.6338 1.6568 1.6628 1.6835 1.6857 1.6930 1.7014 1.7363 1.7573 1.7595 1.7637 1.7679 1.7723 1.7853 1.7905 1.7962 1.8071 1.8152 1.8162 1.8320 1.8456 1.8533 1.8673 1.8721 1.8782 1.8819 1.8859 1.8901 1.9135 1.9144 1.9512 1.9548 1.9602 1.9634 1.9733 2.0025 2.0543 2.0735 2.0821 2.1093 2.1266 2.1756 2.3478 2.3536 2.3956 2.4004 2.5492 2.5549 2.6137 2.6371 2.6603 2.8298 3.0548 3.5837 3.6342 3.7926 3.8252 3.8418 3.9486 4.1014 4.2886 4.7799 4.8784 4.9299 5.1429 5.1538 5.1986 5.3291 5.4238 5.5091 5.7070 5.8650 6.1280 6.2394 6.3121 6.7217 6.8333 6.8975 6.9688 7.0947 7.2034 7.2861 7.3514 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8966 -13.7838 -7.7158 -7.3774 -6.0304 -5.7890 -4.8799 -4.8289 -4.8196 -4.0004 -3.9828 -3.9584 -3.6631 -3.3450 -3.1968 -2.9022 -2.8095 -2.5534 -2.3039 -2.2706 -2.2640 -2.0308 -2.0038 -2.0021 -1.9873 -1.9347 -1.9089 -1.8890 -1.8592 -1.8273 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0.8351 0.8408 0.8526 0.8598 0.8721 0.8760 0.8799 0.8948 0.8965 0.9000 0.9259 0.9574 0.9877 1.0007 1.0080 1.0456 1.0537 1.0557 1.0611 1.0708 1.1395 1.1427 1.1466 1.1528 1.1773 1.1985 1.2218 1.2346 1.2383 1.2734 1.2844 1.2854 1.2974 1.3003 1.3037 1.3108 1.3138 1.3453 1.3584 1.3861 1.4009 1.4080 1.4580 1.4657 1.4696 1.4771 1.4822 1.4928 1.5198 1.5300 1.5368 1.5394 1.5472 1.5638 1.5700 1.5842 1.5910 1.6081 1.6266 1.6493 1.6757 1.6979 1.7088 1.7243 1.7324 1.7734 1.7963 1.8002 1.8154 1.8209 1.8306 1.8330 1.8355 1.8536 1.8638 1.8654 1.8695 1.8775 1.8879 1.9091 1.9199 1.9309 1.9375 1.9480 1.9498 1.9528 1.9552 1.9636 1.9728 1.9750 1.9821 1.9870 1.9904 2.0029 2.0212 2.0604 2.0664 2.0696 2.1282 2.5659 2.6017 2.6570 2.6758 2.8017 3.1117 3.3292 3.3786 3.7517 3.7684 4.0113 4.0731 4.0819 4.1180 4.3627 4.3930 4.4587 4.4853 4.4995 4.6265 4.6312 4.7193 5.2533 5.5301 5.6276 5.6926 5.7282 5.7434 5.8274 6.0896 6.1200 6.1456 6.2880 6.3798 6.5420 6.6369 6.6466 6.7688 6.9932 7.0193 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8967 -13.7839 -7.7138 -7.3779 -6.1932 -5.9783 -5.1914 -5.1363 -4.2533 -3.9115 -3.4460 -3.4236 -3.2894 -2.9718 -2.8049 -2.7948 -2.7656 -2.7410 -2.5194 -2.5164 -2.4852 -2.4596 -2.2339 -2.2271 -2.1880 -2.0914 -2.0804 -2.0289 -2.0081 -1.8900 -1.8829 -1.8731 -1.8542 -1.8215 -1.6780 -1.6340 -1.6261 -1.5970 -1.5912 -1.5545 -1.5466 -1.5305 -1.5094 -1.4371 -1.4095 -1.3274 -1.3126 -1.3079 -1.2943 -1.2859 -1.2721 -1.2672 -1.2382 -1.2047 -1.1907 -1.1808 -1.1640 -1.1556 -1.1153 -1.1096 -1.0936 -1.0842 -1.0250 -1.0179 -1.0059 -0.9346 -0.8799 -0.8457 -0.8403 -0.7730 -0.7625 -0.7314 -0.7270 -0.7212 -0.7154 -0.7072 -0.6973 -0.6909 -0.6815 -0.6388 -0.5485 -0.5220 -0.4876 -0.4808 -0.4508 -0.4288 -0.4101 -0.4032 -0.3508 -0.3399 -0.3184 -0.3166 -0.3099 -0.2991 -0.2807 -0.2788 -0.2602 -0.2450 -0.2142 -0.1826 -0.1664 -0.1121 -0.0844 -0.0735 -0.0505 -0.0439 -0.0325 -0.0164 -0.0081 0.0006 0.0036 0.0080 0.0374 0.0537 0.0894 0.1068 0.1135 0.1370 0.1433 0.1596 0.1907 0.1978 0.2030 0.2073 0.2137 0.2207 0.2520 0.2622 0.3009 0.3224 0.3302 0.3420 0.3570 0.3632 0.3687 0.3730 0.4011 0.4114 0.4240 0.5006 0.5161 0.5406 0.5507 0.5549 0.5637 0.5708 0.5800 0.5901 0.5966 0.6100 0.6208 0.6260 0.6545 0.6679 0.7226 0.7683 0.7906 0.7984 0.8053 0.8149 0.8183 0.8282 0.8327 0.8343 0.8404 0.8447 0.8663 0.8907 0.9599 0.9751 0.9828 0.9899 1.0196 1.0311 1.0372 1.0605 1.0945 1.1083 1.1145 1.1291 1.1403 1.1658 1.1934 1.1978 1.2073 1.2234 1.2410 1.2492 1.3021 1.3061 1.3337 1.3435 1.3466 1.3534 1.3677 1.3764 1.3858 1.3940 1.3973 1.4127 1.4239 1.4383 1.4581 1.4676 1.4731 1.4766 1.4812 1.4998 1.5058 1.5601 1.5675 1.5751 1.5872 1.5912 1.5952 1.6024 1.6109 1.6306 1.6579 1.6675 1.6832 1.6848 1.6920 1.7062 1.7342 1.7562 1.7601 1.7631 1.7676 1.7731 1.7853 1.7898 1.7984 1.8042 1.8143 1.8173 1.8358 1.8478 1.8544 1.8689 1.8705 1.8787 1.8808 1.8859 1.8907 1.9106 1.9136 1.9496 1.9545 1.9603 1.9658 1.9741 2.0015 2.0502 2.0732 2.0816 2.1098 2.1250 2.1758 2.3459 2.3551 2.3962 2.4009 2.5457 2.5574 2.5955 2.6380 2.6634 2.8443 3.0509 3.5941 3.6271 3.7978 3.8227 3.8377 3.9126 4.1206 4.2829 4.8078 4.8659 4.9232 5.1465 5.1526 5.1938 5.2736 5.4567 5.5297 5.6961 5.8810 6.1248 6.2396 6.3077 6.7174 6.8511 6.9076 6.9534 7.0992 7.2198 7.3267 7.3599 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8966 -13.7838 -7.7156 -7.3774 -6.0325 -5.7863 -4.8773 -4.8381 -4.8128 -4.0146 -3.9748 -3.9571 -3.6529 -3.3434 -3.2154 -2.8914 -2.8030 -2.5587 -2.3057 -2.2735 -2.2631 -2.0278 -2.0044 -2.0006 -1.9887 -1.9407 -1.9009 -1.8884 -1.8602 -1.8369 -1.8135 -1.8007 -1.7555 -1.7115 -1.6028 -1.5943 -1.5884 -1.5654 -1.5363 -1.5245 -1.5197 -1.4687 -1.4592 -1.4305 -1.4270 -1.4147 -1.4117 -1.3853 -1.3619 -1.3452 -1.3246 -1.3227 -1.2964 -1.2764 -1.2749 -1.2694 -1.2393 -1.2242 -1.2163 -1.1833 -1.1393 -1.1256 -1.0154 -0.9883 -0.9777 -0.9727 -0.9243 -0.8784 -0.8738 -0.8584 -0.8184 -0.8168 -0.8028 -0.7454 -0.7414 -0.7071 -0.7026 -0.6753 -0.6608 -0.5435 -0.5327 -0.5259 -0.5162 -0.5128 -0.5009 -0.4960 -0.4361 -0.4280 -0.4231 -0.4200 -0.4061 -0.3461 -0.3180 -0.3178 -0.2466 -0.1977 -0.1939 -0.1452 -0.1342 -0.1175 -0.0916 -0.0748 -0.0616 -0.0480 -0.0397 -0.0219 -0.0103 0.0007 0.0150 0.0369 0.0455 0.0530 0.0579 0.0650 0.1290 0.1350 0.1442 0.1573 0.1611 0.1767 0.1866 0.1941 0.2136 0.2276 0.2345 0.2431 0.2592 0.2626 0.2795 0.2978 0.3182 0.3322 0.3366 0.3426 0.3679 0.3856 0.3950 0.4071 0.4081 0.4232 0.4688 0.5126 0.5205 0.5296 0.5447 0.5562 0.5640 0.5920 0.5980 0.6226 0.6293 0.6335 0.6358 0.6366 0.6431 0.6664 0.6944 0.7273 0.7588 0.7977 0.8089 0.8303 0.8403 0.8508 0.8694 0.8728 0.8798 0.8872 0.8916 0.8996 0.9183 0.9420 0.9559 0.9793 0.9910 1.0139 1.0387 1.0538 1.0581 1.0614 1.0877 1.1328 1.1433 1.1478 1.1552 1.1771 1.1939 1.2227 1.2276 1.2440 1.2644 1.2842 1.2892 1.2921 1.3010 1.3048 1.3098 1.3160 1.3444 1.3544 1.3738 1.4040 1.4101 1.4600 1.4627 1.4713 1.4773 1.4933 1.4971 1.5178 1.5345 1.5372 1.5407 1.5510 1.5578 1.5716 1.5814 1.5935 1.6021 1.6079 1.6467 1.6793 1.7044 1.7112 1.7228 1.7414 1.7740 1.7925 1.7983 1.8121 1.8219 1.8279 1.8362 1.8397 1.8572 1.8610 1.8643 1.8743 1.8804 1.8846 1.9013 1.9235 1.9322 1.9391 1.9464 1.9493 1.9534 1.9561 1.9632 1.9710 1.9778 1.9800 1.9880 1.9947 1.9990 2.0194 2.0580 2.0677 2.0751 2.1075 2.5587 2.6279 2.6487 2.6620 2.8088 3.0896 3.3205 3.3648 3.7572 3.7691 3.9957 4.0726 4.1068 4.1556 4.3554 4.3720 4.4084 4.4910 4.5199 4.6109 4.6321 4.7691 5.2578 5.6091 5.6638 5.6935 5.7265 5.7403 5.8400 6.0915 6.1209 6.1336 6.2467 6.3916 6.4695 6.6286 6.6448 6.6781 7.0041 7.0373 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8883 -13.7773 -7.7106 -7.3696 -6.5774 -6.0278 -5.5481 -4.2306 -3.7117 -3.6924 -3.6767 -3.6716 -3.2503 -2.8874 -2.8774 -2.8718 -2.8262 -2.6213 -2.0926 -2.0899 -2.0627 -2.0607 -1.9470 -1.8953 -1.8943 -1.8903 -1.8779 -1.8736 -1.8503 -1.8497 -1.8475 -1.8059 -1.8051 -1.7853 -1.3627 -1.3288 -1.3017 -1.2199 -1.1774 -1.1553 -1.1544 -1.1098 -1.1096 -1.0442 -1.0274 -1.0234 -1.0089 -0.8711 -0.8451 -0.8338 -0.8253 -0.7965 -0.7660 -0.7547 -0.7377 -0.6919 -0.6646 -0.5172 -0.5106 -0.4988 -0.4890 -0.3942 -0.3338 -0.3325 -0.3171 -0.3126 -0.2328 -0.2279 -0.2156 -0.2101 -0.2066 -0.2051 -0.1982 -0.1901 -0.1844 -0.1817 -0.1565 -0.1417 -0.1210 -0.0914 -0.0595 -0.0577 -0.0566 -0.0528 0.0179 0.0182 0.0184 0.0193 0.1182 0.1281 0.1367 0.1550 0.1620 0.1654 0.1748 0.1795 0.1844 0.3447 0.3511 0.3808 0.3848 0.4032 0.4164 0.4308 0.4711 0.5020 0.5124 0.5302 0.5352 0.5473 0.5510 0.5613 0.5657 0.5958 0.6279 0.6339 0.6523 0.6597 0.6807 0.7008 0.7392 0.7626 0.7789 0.7806 0.7909 0.8066 0.8103 0.8472 0.8557 0.8627 0.8842 0.9629 0.9775 0.9977 1.0052 1.0117 1.0186 1.0253 1.0313 1.1169 1.1208 1.1940 1.2559 1.2800 1.3380 1.3479 1.3548 1.3623 1.3739 1.3880 1.3930 1.3940 1.3942 1.3949 1.4239 1.4269 1.4517 1.4532 1.4551 1.4707 1.4737 1.4844 1.5233 1.5461 1.5499 1.5601 1.5617 1.5678 1.5738 1.5856 1.6139 1.6393 1.6475 1.6658 1.6742 1.6930 1.6965 1.7038 1.7069 1.7103 1.7348 1.7448 1.7571 1.7696 1.7881 1.7920 1.7942 1.7979 1.8149 1.8262 1.8290 1.8502 1.8599 1.8815 1.8952 1.8995 1.9036 1.9088 1.9476 1.9650 1.9682 1.9980 2.0060 2.0440 2.0485 2.1088 2.1396 2.1508 2.1518 2.1557 2.1655 2.1672 2.1702 2.1750 2.1859 2.1885 2.1958 2.2436 2.2497 2.2624 2.3112 2.3347 2.3690 2.4449 2.4947 2.5045 2.5237 2.5447 2.5500 2.5508 2.5587 2.5646 2.5745 2.5777 2.5787 2.5836 2.5903 2.6035 2.6075 2.6242 2.6253 2.6766 2.6996 2.7006 2.7089 2.7143 2.7172 2.7397 2.7845 2.8124 2.8324 2.8356 2.8524 2.8567 2.8613 2.8651 2.8658 2.8683 2.9821 3.0267 3.0481 3.0813 3.1361 3.1707 3.2463 3.2556 3.2651 3.3038 3.4844 3.7047 3.7255 3.7375 3.8062 3.9443 3.9526 3.9606 3.9731 4.2393 4.2538 4.2804 4.3490 4.4500 5.0133 5.3651 5.3802 5.6215 5.6681 5.6990 5.8604 5.9932 6.4795 6.7885 6.8732 6.9225 6.9925 7.0262 7.0693 7.1877 7.2315 7.2576 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8883 -13.7773 -7.7129 -7.3691 -6.2390 -5.9907 -5.2352 -5.1756 -4.2803 -3.9297 -3.4394 -3.4174 -3.2373 -2.9570 -2.7195 -2.7091 -2.7001 -2.6618 -2.4016 -2.3165 -2.3057 -2.2919 -1.9170 -1.9117 -1.8853 -1.8746 -1.8564 -1.7442 -1.6753 -1.6617 -1.6393 -1.6154 -1.4944 -1.4779 -1.3152 -1.2195 -1.2059 -1.1893 -1.1784 -1.1543 -1.0961 -1.0842 -1.0434 -1.0373 -1.0270 -1.0049 -0.9792 -0.8665 -0.8351 -0.7984 -0.7850 -0.7755 -0.7630 -0.7463 -0.7398 -0.7329 -0.7243 -0.7065 -0.6654 -0.6583 -0.6379 -0.6259 -0.5840 -0.5528 -0.4560 -0.4348 -0.3388 -0.3197 -0.3090 -0.3031 -0.2848 -0.2538 -0.2454 -0.2240 -0.2082 -0.1967 -0.1935 -0.1897 -0.1531 -0.0853 0.0173 0.0445 0.0562 0.0659 0.0853 0.0905 0.1090 0.1245 0.1660 0.1743 0.1814 0.1997 0.2126 0.2188 0.2236 0.2309 0.3001 0.3064 0.3351 0.3537 0.4627 0.4768 0.4834 0.4900 0.4994 0.5096 0.5165 0.5300 0.5427 0.5553 0.5728 0.5747 0.5905 0.6270 0.6556 0.6751 0.6797 0.6815 0.7344 0.7416 0.7694 0.7767 0.7787 0.7855 0.8077 0.8253 0.8279 0.8525 0.8738 0.8832 0.9527 0.9772 0.9842 0.9996 1.0158 1.0190 1.0338 1.0629 1.1146 1.1229 1.1298 1.1531 1.1686 1.1777 1.1866 1.1973 1.2192 1.2235 1.2330 1.2388 1.2499 1.2676 1.2966 1.3057 1.3152 1.3601 1.3817 1.3944 1.3972 1.4096 1.4165 1.4467 1.4500 1.4609 1.4712 1.4853 1.5272 1.5481 1.5616 1.5782 1.5897 1.5958 1.6086 1.6216 1.6538 1.6649 1.6921 1.7285 1.7358 1.7484 1.7519 1.7794 1.8024 1.8251 1.8517 1.8540 1.8685 1.8825 1.9010 1.9169 1.9218 1.9446 1.9655 1.9910 2.0037 2.0408 2.0447 2.0462 2.0591 2.0791 2.0923 2.1055 2.1187 2.1394 2.1498 2.1659 2.1695 2.1849 2.2111 2.2172 2.2312 2.2354 2.2397 2.2475 2.2548 2.2575 2.2754 2.2997 2.3233 2.3569 2.3850 2.3907 2.3997 2.4033 2.4135 2.4301 2.4369 2.4447 2.4532 2.4605 2.4659 2.4774 2.4865 2.4925 2.5036 2.5222 2.5494 2.5623 2.5716 2.5945 2.6018 2.6128 2.6213 2.6271 2.6305 2.6347 2.6470 2.6711 2.6779 2.7072 2.7131 2.7240 2.7355 2.7942 2.8372 2.8608 2.8690 2.9048 2.9541 2.9617 2.9771 2.9893 2.9949 3.0831 3.0985 3.1200 3.1698 3.2104 3.3204 3.5177 3.8542 3.9127 4.0126 4.1632 4.1865 4.2273 4.3752 4.6550 4.9286 5.0417 5.1184 5.4061 5.4444 5.4833 5.4959 5.6107 5.6756 5.8618 6.0837 6.1932 6.3137 6.3720 6.8332 6.9058 6.9862 7.0459 7.2080 7.2805 7.3387 7.3647 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8882 -13.7779 -7.7140 -7.3693 -6.0335 -5.8303 -4.9200 -4.8667 -4.8568 -4.0146 -3.9996 -3.9682 -3.6692 -3.2973 -3.1334 -2.8511 -2.7402 -2.3674 -2.1798 -2.1012 -2.0932 -1.6953 -1.6912 -1.6746 -1.6744 -1.6549 -1.6216 -1.5946 -1.5839 -1.5578 -1.5527 -1.4910 -1.4512 -1.4192 -1.1991 -1.1941 -1.1846 -1.1575 -1.1524 -1.1430 -1.1313 -1.0759 -1.0436 -1.0022 -0.9847 -0.9660 -0.9466 -0.9352 -0.9262 -0.9245 -0.9199 -0.9032 -0.8025 -0.7987 -0.7873 -0.7764 -0.7595 -0.7378 -0.7323 -0.6974 -0.6459 -0.6076 -0.6063 -0.6016 -0.5511 -0.5480 -0.5152 -0.4556 -0.4095 -0.4033 -0.2854 -0.2774 -0.2640 -0.2427 -0.2374 -0.2251 -0.1874 -0.1865 -0.1293 -0.1132 -0.0966 -0.0461 -0.0399 -0.0299 -0.0083 0.0292 0.1124 0.1181 0.1527 0.1579 0.1964 0.2040 0.2584 0.2592 0.3043 0.3524 0.3763 0.3908 0.4052 0.4192 0.4384 0.4389 0.4484 0.4565 0.4909 0.5350 0.5431 0.5502 0.5579 0.5742 0.5790 0.5877 0.5953 0.6020 0.6307 0.6556 0.6984 0.7581 0.7717 0.7837 0.7877 0.8026 0.8270 0.8361 0.8504 0.8582 0.8724 0.8825 0.8915 0.8954 0.9532 0.9569 0.9886 0.9954 1.0005 1.0238 1.0307 1.0370 1.0386 1.0465 1.0714 1.1213 1.1495 1.1568 1.1615 1.1735 1.1810 1.1895 1.1972 1.2121 1.2141 1.2364 1.2498 1.2935 1.2971 1.3001 1.3121 1.3170 1.4102 1.4162 1.4478 1.4564 1.4634 1.4919 1.4956 1.5051 1.5112 1.5176 1.5247 1.5542 1.5552 1.5960 1.6176 1.6223 1.6267 1.6442 1.6708 1.6901 1.6995 1.7023 1.7079 1.7569 1.7642 1.7681 1.7824 1.7857 1.8041 1.8611 1.8933 1.9087 1.9176 1.9208 1.9318 1.9534 1.9628 1.9666 1.9817 1.9860 1.9954 2.0133 2.0322 2.0509 2.0837 2.0954 2.1033 2.1224 2.1355 2.1478 2.1794 2.1909 2.2022 2.2034 2.2121 2.2159 2.2370 2.2463 2.2575 2.2594 2.2820 2.2995 2.3107 2.3404 2.3480 2.3686 2.4138 2.4335 2.4517 2.4751 2.4938 2.5186 2.5273 2.5376 2.5443 2.5538 2.5662 2.5759 2.5773 2.5800 2.5926 2.5970 2.6179 2.6591 2.6666 2.6815 2.6855 2.6978 2.7030 2.7045 2.7170 2.7247 2.7278 2.7390 2.7507 2.7566 2.7667 2.7882 2.7913 2.8354 2.8411 2.8598 3.0732 3.0970 3.1735 3.1968 3.2395 3.4786 3.7714 3.8170 4.2020 4.2261 4.2977 4.3639 4.4756 4.5021 4.6300 4.7060 4.7188 4.7394 4.7492 4.8752 4.8950 4.9426 5.3299 5.6630 5.7621 5.9290 5.9684 5.9812 6.0265 6.2132 6.3445 6.3803 6.3947 6.4591 6.6400 6.6842 6.8469 6.9352 7.1498 7.1776 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8882 -13.7780 -7.7119 -7.3699 -6.2357 -5.9829 -5.2359 -5.1796 -4.2855 -3.9343 -3.4330 -3.4155 -3.2488 -2.9423 -2.7197 -2.7093 -2.6966 -2.6695 -2.4014 -2.3138 -2.3063 -2.2924 -1.9170 -1.9110 -1.8825 -1.8748 -1.8605 -1.7499 -1.6757 -1.6627 -1.6351 -1.6142 -1.4938 -1.4779 -1.3145 -1.2159 -1.2078 -1.1867 -1.1777 -1.1552 -1.0961 -1.0863 -1.0443 -1.0365 -1.0235 -1.0094 -0.9769 -0.8669 -0.8354 -0.7989 -0.7846 -0.7787 -0.7609 -0.7465 -0.7413 -0.7304 -0.7235 -0.7079 -0.6628 -0.6600 -0.6364 -0.6263 -0.5882 -0.5528 -0.4568 -0.4346 -0.3381 -0.3207 -0.3149 -0.3000 -0.2843 -0.2530 -0.2442 -0.2251 -0.2069 -0.1980 -0.1944 -0.1919 -0.1527 -0.0837 0.0203 0.0474 0.0530 0.0670 0.0856 0.0897 0.1063 0.1259 0.1629 0.1712 0.1802 0.2005 0.2162 0.2215 0.2279 0.2324 0.3006 0.3069 0.3339 0.3540 0.4529 0.4754 0.4824 0.4885 0.5003 0.5076 0.5199 0.5243 0.5543 0.5595 0.5691 0.5725 0.5962 0.6226 0.6537 0.6687 0.6763 0.6838 0.7366 0.7446 0.7735 0.7770 0.7793 0.7862 0.8107 0.8192 0.8332 0.8522 0.8638 0.8800 0.9566 0.9765 0.9849 0.9976 1.0100 1.0229 1.0355 1.0629 1.1133 1.1276 1.1297 1.1557 1.1690 1.1851 1.1872 1.2004 1.2151 1.2244 1.2279 1.2389 1.2484 1.2674 1.2923 1.3011 1.3172 1.3687 1.3814 1.3913 1.3956 1.4081 1.4169 1.4440 1.4498 1.4553 1.4720 1.4781 1.5341 1.5484 1.5560 1.5775 1.5903 1.5960 1.6026 1.6260 1.6552 1.6664 1.6801 1.7270 1.7344 1.7498 1.7591 1.7758 1.7994 1.8259 1.8517 1.8565 1.8681 1.8771 1.8999 1.9130 1.9271 1.9481 1.9653 1.9941 2.0071 2.0360 2.0447 2.0462 2.0585 2.0770 2.0945 2.1063 2.1216 2.1392 2.1475 2.1647 2.1712 2.1854 2.2084 2.2227 2.2308 2.2351 2.2387 2.2477 2.2530 2.2560 2.2770 2.3020 2.3208 2.3591 2.3859 2.3919 2.3977 2.4030 2.4149 2.4298 2.4344 2.4435 2.4546 2.4600 2.4682 2.4773 2.4845 2.4918 2.5086 2.5228 2.5518 2.5556 2.5774 2.5944 2.6040 2.6118 2.6183 2.6270 2.6300 2.6348 2.6457 2.6711 2.6738 2.7064 2.7142 2.7256 2.7366 2.7829 2.8425 2.8595 2.8684 2.9048 2.9515 2.9608 2.9775 2.9890 2.9984 3.0777 3.0981 3.1129 3.1651 3.2175 3.3350 3.5143 3.8663 3.9080 4.0091 4.1386 4.1771 4.2274 4.3939 4.6484 4.9524 5.0451 5.1011 5.4017 5.4168 5.4808 5.4951 5.6132 5.7226 5.8526 6.0862 6.2005 6.3005 6.3757 6.8348 6.8925 6.9928 7.0492 7.1999 7.2798 7.3535 7.4288 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8882 -13.7779 -7.7137 -7.3694 -6.0358 -5.8274 -4.9176 -4.8750 -4.8508 -4.0290 -3.9917 -3.9668 -3.6589 -3.2934 -3.1593 -2.8395 -2.7254 -2.3771 -2.1845 -2.1033 -2.0940 -1.6916 -1.6828 -1.6744 -1.6715 -1.6544 -1.6206 -1.5962 -1.5939 -1.5649 -1.5516 -1.4900 -1.4511 -1.4187 -1.2059 -1.1876 -1.1807 -1.1575 -1.1546 -1.1447 -1.0873 -1.0738 -1.0480 -1.0087 -0.9919 -0.9652 -0.9582 -0.9326 -0.9265 -0.9254 -0.9209 -0.9097 -0.8130 -0.7989 -0.7931 -0.7793 -0.7489 -0.7338 -0.7323 -0.7057 -0.6420 -0.6096 -0.6087 -0.5989 -0.5510 -0.5465 -0.5044 -0.4561 -0.4207 -0.3975 -0.2968 -0.2885 -0.2626 -0.2409 -0.2347 -0.2038 -0.1900 -0.1850 -0.1302 -0.1138 -0.0877 -0.0492 -0.0393 -0.0301 -0.0053 0.0096 0.1122 0.1177 0.1478 0.1600 0.1994 0.2010 0.2585 0.2593 0.3088 0.3536 0.3730 0.3936 0.4060 0.4205 0.4367 0.4405 0.4484 0.4587 0.4875 0.5259 0.5421 0.5513 0.5612 0.5749 0.5837 0.5872 0.5950 0.6091 0.6290 0.6550 0.6965 0.7438 0.7707 0.7783 0.7880 0.8021 0.8173 0.8344 0.8547 0.8624 0.8706 0.8825 0.8913 0.9220 0.9500 0.9813 0.9900 0.9958 1.0057 1.0243 1.0282 1.0339 1.0406 1.0560 1.0734 1.1149 1.1510 1.1545 1.1610 1.1690 1.1732 1.1919 1.2025 1.2129 1.2182 1.2284 1.2498 1.2815 1.2968 1.2995 1.3112 1.3248 1.3920 1.4288 1.4425 1.4510 1.4588 1.4895 1.5010 1.5031 1.5117 1.5162 1.5480 1.5535 1.5597 1.5955 1.6133 1.6168 1.6258 1.6451 1.6798 1.6857 1.6979 1.7038 1.7150 1.7492 1.7626 1.7775 1.7822 1.7870 1.7976 1.8546 1.8957 1.9087 1.9160 1.9222 1.9301 1.9430 1.9633 1.9706 1.9782 1.9856 2.0043 2.0106 2.0256 2.0555 2.0839 2.0919 2.1058 2.1270 2.1409 2.1585 2.1794 2.1958 2.1965 2.2042 2.2097 2.2129 2.2230 2.2491 2.2581 2.2636 2.2835 2.2949 2.3069 2.3376 2.3512 2.3656 2.4258 2.4305 2.4515 2.4726 2.5021 2.5144 2.5252 2.5401 2.5490 2.5529 2.5667 2.5761 2.5780 2.5790 2.5896 2.5988 2.6171 2.6612 2.6676 2.6758 2.6881 2.6940 2.7017 2.7077 2.7146 2.7213 2.7314 2.7381 2.7487 2.7604 2.7653 2.7842 2.7938 2.8348 2.8411 2.8461 3.0728 3.0990 3.1886 3.1950 3.2354 3.4520 3.7634 3.8049 4.2063 4.2243 4.2905 4.4018 4.4827 4.4978 4.6105 4.6900 4.7143 4.7321 4.7540 4.8608 4.9012 4.9962 5.3332 5.7410 5.7946 5.9288 5.9592 5.9745 6.0493 6.2172 6.3174 6.3772 6.3926 6.4477 6.5537 6.6756 6.8426 6.8616 7.1436 7.2097 the Fermi energy is 2.5124 ev ! total energy = -4875.90122271 Ry Harris-Foulkes estimate = -4875.90122271 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71129.36584622 Ry hartree contribution = 36104.80338148 Ry xc contribution = -2022.23281216 Ry ewald contribution = 32173.21831064 Ry Dispersion Correction = -2.26299298 Ry smearing contrib. (-TS) = -0.06126348 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell convergence has been achieved in 43 iterations negative rho (up, down): 6.309E-04 4.909E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004821 0.00033221 0.00782545 atom 2 type 1 force = -0.00015543 -0.00005516 0.00781370 atom 3 type 1 force = -0.00009555 0.00007076 0.00598745 atom 4 type 1 force = 0.00019519 0.00000802 0.00718833 atom 5 type 1 force = 0.00423646 0.00061088 -0.01671000 atom 6 type 1 force = 0.00211940 -0.00134192 -0.01642161 atom 7 type 1 force = 0.00068562 0.00104558 -0.00015811 atom 8 type 1 force = 0.00039247 0.00168927 0.00068853 atom 9 type 1 force = 0.00073709 0.00421734 -0.00078304 atom 10 type 1 force = -0.00275344 -0.00459502 -0.00130310 atom 11 type 1 force = -0.00067120 0.00252724 0.00393123 atom 12 type 1 force = -0.00227499 -0.00078118 0.00075938 atom 13 type 1 force = 0.00000765 -0.00013956 0.00794558 atom 14 type 1 force = 0.00030413 -0.00007759 0.00790970 atom 15 type 1 force = 0.00001294 -0.00007006 0.00646222 atom 16 type 1 force = 0.00029576 -0.00000045 0.00604222 atom 17 type 1 force = 0.00286415 -0.00106893 -0.01690625 atom 18 type 1 force = 0.00467767 0.00053827 -0.01605351 atom 19 type 1 force = -0.00195503 0.00204902 -0.00190823 atom 20 type 1 force = -0.00323193 -0.00186114 -0.00302787 atom 21 type 1 force = -0.00127925 -0.00101986 -0.00122815 atom 22 type 1 force = -0.00262001 0.00029227 0.00181646 atom 23 type 1 force = -0.00213027 0.00014303 0.00335740 atom 24 type 1 force = -0.00078262 0.00053848 0.00332459 atom 25 type 1 force = 0.00001820 -0.00014625 0.00787864 atom 26 type 1 force = 0.00037003 -0.00007502 0.00782218 atom 27 type 1 force = 0.00042886 0.00027289 0.00595220 atom 28 type 1 force = -0.00000037 -0.00002316 0.00606842 atom 29 type 1 force = 0.00303370 -0.00085563 -0.01633288 atom 30 type 1 force = 0.00348410 0.00074662 -0.01676935 atom 31 type 1 force = -0.00197257 -0.00142227 -0.00054611 atom 32 type 1 force = 0.00123841 0.00124613 -0.00188340 atom 33 type 1 force = 0.00097166 0.00227380 0.00107460 atom 34 type 1 force = 0.00279584 -0.00034013 -0.00083409 atom 35 type 1 force = 0.00060780 -0.00038131 0.00071779 atom 36 type 1 force = -0.00008305 0.00089481 0.00332072 atom 37 type 1 force = 0.00000437 0.00026750 0.00789219 atom 38 type 1 force = -0.00005218 -0.00006658 0.00788867 atom 39 type 1 force = 0.00023825 -0.00017194 0.00604272 atom 40 type 1 force = -0.00006573 -0.00004152 0.00613577 atom 41 type 1 force = 0.00425730 -0.00012923 -0.01586816 atom 42 type 1 force = 0.00332763 -0.00020138 -0.01622221 atom 43 type 1 force = -0.00091518 0.00098060 -0.00220938 atom 44 type 1 force = -0.00113469 0.00128629 -0.00126813 atom 45 type 1 force = -0.00092969 0.00226671 0.00199939 atom 46 type 1 force = 0.00080483 0.00126346 0.00335627 atom 47 type 1 force = 0.00034107 0.00017988 0.00074314 atom 48 type 1 force = -0.00156025 0.00103547 0.00111194 atom 49 type 2 force = -0.00283929 -0.00320861 0.00382778 atom 50 type 2 force = -0.00260673 -0.00815536 0.00044843 atom 51 type 3 force = 0.00113297 0.00256281 -0.00061100 atom 52 type 3 force = -0.00183203 -0.00353304 0.00424770 atom 53 type 3 force = -0.00054981 -0.00623650 -0.00234090 atom 54 type 3 force = -0.00704403 0.00665948 0.00180471 Total force = 0.023072 Total SCF correction = 0.000101 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.309E-04 4.909E-04 total stress (Ry/bohr**3) (kbar) P= -25.03 -0.00023119 0.00000031 -0.00003011 -34.01 0.05 -4.43 0.00000031 -0.00023681 -0.00000954 0.05 -34.84 -1.40 -0.00003011 -0.00000954 -0.00004242 -4.43 -1.40 -6.24 number of scf cycles = 18 number of bfgs steps = 17 energy old = -4875.9002555545 Ry energy new = -4875.9012227057 Ry CASE: energy _new < energy _old new trust radius = 0.0608289773 bohr new conv_thr = 0.0000000008 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.794739974 3.514795545 5.189732355 Ni 3.542628430 1.758362479 5.196543179 Ni 3.553263494 3.507438419 6.909906801 Ni 1.841282881 1.775108506 6.928519719 Ni 1.781897440 3.530679471 8.581270227 Ni 3.609404459 1.758739099 8.690558518 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.799385360 7.040648964 5.211749757 Ni 3.550727529 5.283885490 5.203295058 Ni 3.569261472 7.072132198 6.928530272 Ni 1.823562156 5.281331707 6.893838084 Ni 1.812265568 7.035667550 8.580186979 Ni 3.584540568 5.288907170 8.559350524 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.303434525 3.518276589 5.201381539 Ni 7.062688801 1.751608703 5.203812070 Ni 7.109766513 3.514474988 6.867992499 Ni 5.312810066 1.753829550 6.901383600 Ni 5.396754294 3.576525069 8.462952956 Ni 7.087715799 1.753746318 8.560437283 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.302113762 7.042043839 5.196358819 Ni 7.072381467 5.279269559 5.195080925 Ni 7.089820533 7.036795844 6.891677580 Ni 5.317508159 5.300243831 6.864168165 Ni 5.355274781 7.016740757 8.577147281 Ni 7.101760032 5.293136005 8.559158272 N 4.181864163 2.542281579 10.491440909 N 3.102874544 3.241903749 11.158858898 H 4.928753678 3.265411893 10.333817102 H 4.626514002 1.816997176 11.070339667 H 3.400160848 3.608451501 12.073867787 H 2.378323577 2.534495966 11.278923786 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001078 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001078 negative rho (up, down): 6.342E-04 4.990E-04 total cpu time spent up to now is 12382.3 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.531E-04 4.982E-04 total cpu time spent up to now is 12403.6 secs total energy = -4875.90184186 Ry Harris-Foulkes estimate = -4875.90220952 Ry estimated scf accuracy < 0.00162579 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 2.0 negative rho (up, down): 6.574E-04 5.037E-04 total cpu time spent up to now is 12411.8 secs total energy = -4875.90023764 Ry Harris-Foulkes estimate = -4875.90352802 Ry estimated scf accuracy < 0.21574260 Ry total magnetization = 29.78 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.3 negative rho (up, down): 6.680E-04 5.185E-04 total cpu time spent up to now is 12419.1 secs total energy = -4875.90100387 Ry Harris-Foulkes estimate = -4875.90313748 Ry estimated scf accuracy < 0.18706056 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.5 negative rho (up, down): 6.794E-04 5.327E-04 total cpu time spent up to now is 12426.5 secs total energy = -4875.90196744 Ry Harris-Foulkes estimate = -4875.90215285 Ry estimated scf accuracy < 0.00433200 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.0 negative rho (up, down): 6.744E-04 5.285E-04 total cpu time spent up to now is 12433.6 secs total energy = -4875.90196730 Ry Harris-Foulkes estimate = -4875.90217803 Ry estimated scf accuracy < 0.00730180 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.0 negative rho (up, down): 6.471E-04 4.995E-04 total cpu time spent up to now is 12440.8 secs total energy = -4875.90199715 Ry Harris-Foulkes estimate = -4875.90216667 Ry estimated scf accuracy < 0.00301258 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 2.0 negative rho (up, down): 6.435E-04 4.969E-04 total cpu time spent up to now is 12448.6 secs total energy = -4875.90204472 Ry Harris-Foulkes estimate = -4875.90212677 Ry estimated scf accuracy < 0.00125427 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.0 negative rho (up, down): 6.395E-04 4.939E-04 total cpu time spent up to now is 12455.7 secs total energy = -4875.90208511 Ry Harris-Foulkes estimate = -4875.90210487 Ry estimated scf accuracy < 0.00032497 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 1.0 negative rho (up, down): 6.362E-04 4.920E-04 total cpu time spent up to now is 12462.9 secs total energy = -4875.90209146 Ry Harris-Foulkes estimate = -4875.90211574 Ry estimated scf accuracy < 0.00047514 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.919E-04 total cpu time spent up to now is 12470.0 secs total energy = -4875.90210324 Ry Harris-Foulkes estimate = -4875.90210984 Ry estimated scf accuracy < 0.00009697 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 1.0 negative rho (up, down): 6.342E-04 4.917E-04 total cpu time spent up to now is 12477.1 secs total energy = -4875.90210779 Ry Harris-Foulkes estimate = -4875.90211044 Ry estimated scf accuracy < 0.00006068 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.335E-04 4.920E-04 total cpu time spent up to now is 12484.3 secs total energy = -4875.90210778 Ry Harris-Foulkes estimate = -4875.90211327 Ry estimated scf accuracy < 0.00012223 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.335E-04 4.919E-04 total cpu time spent up to now is 12491.5 secs total energy = -4875.90210815 Ry Harris-Foulkes estimate = -4875.90211375 Ry estimated scf accuracy < 0.00041146 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.333E-04 4.921E-04 total cpu time spent up to now is 12498.6 secs total energy = -4875.90211030 Ry Harris-Foulkes estimate = -4875.90211317 Ry estimated scf accuracy < 0.00023154 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.922E-04 total cpu time spent up to now is 12505.7 secs total energy = -4875.90211089 Ry Harris-Foulkes estimate = -4875.90211336 Ry estimated scf accuracy < 0.00005487 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.328E-04 4.924E-04 total cpu time spent up to now is 12512.9 secs total energy = -4875.90211060 Ry Harris-Foulkes estimate = -4875.90211436 Ry estimated scf accuracy < 0.00017185 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.327E-04 4.925E-04 total cpu time spent up to now is 12520.0 secs total energy = -4875.90211225 Ry Harris-Foulkes estimate = -4875.90211293 Ry estimated scf accuracy < 0.00001293 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.327E-04 4.926E-04 total cpu time spent up to now is 12527.4 secs total energy = -4875.90211252 Ry Harris-Foulkes estimate = -4875.90211278 Ry estimated scf accuracy < 0.00000307 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.22E-10, avg # of iterations = 1.7 negative rho (up, down): 6.326E-04 4.928E-04 total cpu time spent up to now is 12535.3 secs total energy = -4875.90211248 Ry Harris-Foulkes estimate = -4875.90211291 Ry estimated scf accuracy < 0.00000787 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.22E-10, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.928E-04 total cpu time spent up to now is 12542.5 secs total energy = -4875.90211266 Ry Harris-Foulkes estimate = -4875.90211277 Ry estimated scf accuracy < 0.00000137 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.929E-04 total cpu time spent up to now is 12549.6 secs total energy = -4875.90211266 Ry Harris-Foulkes estimate = -4875.90211277 Ry estimated scf accuracy < 0.00000144 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 2.0 negative rho (up, down): 6.325E-04 4.929E-04 total cpu time spent up to now is 12557.4 secs total energy = -4875.90211266 Ry Harris-Foulkes estimate = -4875.90211278 Ry estimated scf accuracy < 0.00000198 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.929E-04 total cpu time spent up to now is 12564.6 secs total energy = -4875.90211270 Ry Harris-Foulkes estimate = -4875.90211273 Ry estimated scf accuracy < 0.00000061 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.929E-04 total cpu time spent up to now is 12571.9 secs total energy = -4875.90211267 Ry Harris-Foulkes estimate = -4875.90211276 Ry estimated scf accuracy < 0.00000896 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.928E-04 total cpu time spent up to now is 12579.1 secs total energy = -4875.90211271 Ry Harris-Foulkes estimate = -4875.90211273 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.928E-04 total cpu time spent up to now is 12586.2 secs total energy = -4875.90211271 Ry Harris-Foulkes estimate = -4875.90211273 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.64E-11, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.928E-04 total cpu time spent up to now is 12593.4 secs total energy = -4875.90211271 Ry Harris-Foulkes estimate = -4875.90211273 Ry estimated scf accuracy < 0.00000070 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.64E-11, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.928E-04 total cpu time spent up to now is 12600.5 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211273 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-11, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.927E-04 total cpu time spent up to now is 12607.5 secs total energy = -4875.90211271 Ry Harris-Foulkes estimate = -4875.90211273 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.927E-04 total cpu time spent up to now is 12614.6 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.12E-12, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.927E-04 total cpu time spent up to now is 12621.7 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.12E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.927E-04 total cpu time spent up to now is 12628.8 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.12E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.927E-04 total cpu time spent up to now is 12636.0 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.927E-04 total cpu time spent up to now is 12643.1 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12650.2 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211273 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12657.3 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12664.5 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12671.7 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12679.0 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 5.8E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12686.1 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12693.2 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-13, avg # of iterations = 1.2 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12700.7 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12707.9 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 9.9E-10 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12715.1 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 total cpu time spent up to now is 12722.2 secs total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.926E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7164 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7179 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6507 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6523 constr: 0.0000 atom: 5 charge: 7.3434 magn: 0.6106 constr: 0.0000 atom: 6 charge: 7.3432 magn: 0.6183 constr: 0.0000 atom: 7 charge: 7.3248 magn: 0.6067 constr: 0.0000 atom: 8 charge: 7.3265 magn: 0.6139 constr: 0.0000 atom: 9 charge: 7.2580 magn: 0.6390 constr: 0.0000 atom: 10 charge: 7.2698 magn: 0.6266 constr: 0.0000 atom: 11 charge: 6.9737 magn: 0.6713 constr: 0.0000 atom: 12 charge: 7.2031 magn: 0.5896 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7179 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7161 constr: 0.0000 atom: 15 charge: 7.3375 magn: 0.6496 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6453 constr: 0.0000 atom: 17 charge: 7.3433 magn: 0.6177 constr: 0.0000 atom: 18 charge: 7.3432 magn: 0.6062 constr: 0.0000 atom: 19 charge: 7.3322 magn: 0.6186 constr: 0.0000 atom: 20 charge: 7.3278 magn: 0.6139 constr: 0.0000 atom: 21 charge: 7.2899 magn: 0.6189 constr: 0.0000 atom: 22 charge: 7.2620 magn: 0.6235 constr: 0.0000 atom: 23 charge: 7.2209 magn: 0.6975 constr: 0.0000 atom: 24 charge: 7.2054 magn: 0.6808 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7215 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7184 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6520 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6448 constr: 0.0000 atom: 29 charge: 7.3431 magn: 0.6116 constr: 0.0000 atom: 30 charge: 7.3431 magn: 0.6187 constr: 0.0000 atom: 31 charge: 7.3283 magn: 0.6036 constr: 0.0000 atom: 32 charge: 7.3312 magn: 0.6210 constr: 0.0000 atom: 33 charge: 7.2606 magn: 0.6261 constr: 0.0000 atom: 34 charge: 7.2853 magn: 0.6378 constr: 0.0000 atom: 35 charge: 7.1045 magn: 0.5988 constr: 0.0000 atom: 36 charge: 7.2374 magn: 0.6789 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7176 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7208 constr: 0.0000 atom: 39 charge: 7.3376 magn: 0.6494 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6451 constr: 0.0000 atom: 41 charge: 7.3429 magn: 0.6124 constr: 0.0000 atom: 42 charge: 7.3431 magn: 0.6113 constr: 0.0000 atom: 43 charge: 7.3294 magn: 0.6098 constr: 0.0000 atom: 44 charge: 7.3275 magn: 0.6192 constr: 0.0000 atom: 45 charge: 7.2941 magn: 0.6288 constr: 0.0000 atom: 46 charge: 7.2684 magn: 0.6211 constr: 0.0000 atom: 47 charge: 7.2350 magn: 0.6919 constr: 0.0000 atom: 48 charge: 7.1935 magn: 0.6888 constr: 0.0000 atom: 49 charge: 0.7693 magn: 0.0005 constr: 0.0000 atom: 50 charge: 1.0205 magn: -0.0008 constr: 0.0000 atom: 51 charge: 0.1324 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.2950 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.4903 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4166 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 12729.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9119 -13.7357 -7.6730 -7.3931 -6.5361 -6.0380 -5.5112 -4.2020 -3.7136 -3.6918 -3.6735 -3.6706 -3.2704 -2.9163 -2.9060 -2.9007 -2.8609 -2.7075 -2.4336 -2.4298 -2.4127 -2.4102 -2.2270 -2.2147 -2.2091 -2.1523 -2.1508 -2.1161 -2.0820 -2.0814 -2.0088 -1.9957 -1.9938 -1.9379 -1.7568 -1.7503 -1.7324 -1.7062 -1.7055 -1.5636 -1.5114 -1.4519 -1.4518 -1.3939 -1.3633 -1.3517 -1.3492 -1.3451 -1.3260 -1.3231 -1.2170 -1.2118 -1.1990 -1.1956 -1.1667 -1.1603 -1.0008 -0.9299 -0.9273 -0.9163 -0.9120 -0.9040 -0.9020 -0.8904 -0.8863 -0.8563 -0.7815 -0.7777 -0.7643 -0.7612 -0.7607 -0.7525 -0.7414 -0.7349 -0.7278 -0.7113 -0.6968 -0.6887 -0.6731 -0.6683 -0.6512 -0.6496 -0.6440 -0.6352 -0.5398 -0.5394 -0.5387 -0.5364 -0.4618 -0.3913 -0.3820 -0.3733 -0.3574 -0.3267 -0.3217 -0.3110 -0.3066 -0.1834 -0.1819 -0.1687 -0.1650 -0.1638 -0.1523 -0.1262 -0.1002 -0.0962 -0.0453 -0.0434 -0.0305 -0.0243 -0.0220 -0.0165 -0.0077 0.0001 0.0274 0.0332 0.0526 0.0616 0.0680 0.0883 0.1125 0.1238 0.1340 0.1937 0.1971 0.2125 0.2185 0.2277 0.2388 0.2481 0.2695 0.3522 0.3614 0.3657 0.3868 0.4031 0.4048 0.5331 0.5504 0.5717 0.5875 0.6098 0.6307 0.6636 0.6710 0.6717 0.6730 0.6734 0.6968 0.7214 0.7232 0.7380 0.7510 0.7574 0.7581 0.7693 0.7773 0.8035 0.8260 0.8377 0.8714 0.8834 0.8870 0.8992 0.9227 0.9486 0.9504 0.9609 0.9637 0.9787 0.9842 0.9895 0.9923 0.9935 1.0130 1.0357 1.0383 1.0622 1.0637 1.0722 1.0760 1.0940 1.0978 1.1177 1.1402 1.1527 1.1617 1.1737 1.1824 1.1867 1.1907 1.2058 1.2191 1.2417 1.2426 1.2513 1.2573 1.2945 1.3383 1.3561 1.3599 1.3912 1.4062 1.4088 1.4123 1.4151 1.4225 1.4267 1.4301 1.4355 1.4405 1.5172 1.5614 1.5685 1.5854 1.5966 1.6112 1.6212 1.6274 1.6487 1.6850 1.6924 1.7312 1.7374 1.7591 1.7639 1.7706 1.7725 1.7773 1.7865 1.7893 1.8192 1.8229 1.8479 1.8569 1.8769 1.9116 1.9168 1.9201 1.9295 1.9425 1.9454 1.9482 1.9550 1.9610 1.9667 1.9748 2.0351 2.0402 2.0435 2.0502 2.0635 2.0666 2.0755 2.0769 2.0890 2.0937 2.1587 2.3203 2.3276 2.6652 2.6679 2.6887 2.6919 2.7130 2.7393 2.7633 2.8589 3.2495 3.2977 3.3093 3.3232 3.3906 3.4416 3.4808 3.4822 3.5178 3.8050 3.8221 3.8505 4.0510 4.3804 5.0069 5.3328 5.3387 5.3817 5.4167 5.4590 5.6904 5.9509 6.5027 6.7011 6.7672 6.8542 6.9240 6.9639 7.0201 7.0558 7.0561 7.0908 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9119 -13.7357 -7.6751 -7.3926 -6.2064 -5.9960 -5.1978 -5.1388 -4.2546 -3.9072 -3.4552 -3.4320 -3.2546 -2.9849 -2.8119 -2.8007 -2.7754 -2.7391 -2.5267 -2.5236 -2.4889 -2.4695 -2.2402 -2.2336 -2.1964 -2.0996 -2.0857 -2.0334 -2.0136 -1.8954 -1.8880 -1.8807 -1.8578 -1.8337 -1.6857 -1.6393 -1.6343 -1.6046 -1.5986 -1.5629 -1.5505 -1.5358 -1.5186 -1.4465 -1.4138 -1.3307 -1.3173 -1.3118 -1.2992 -1.2956 -1.2825 -1.2772 -1.2449 -1.2105 -1.1998 -1.1883 -1.1703 -1.1597 -1.1226 -1.1125 -1.0998 -1.0948 -1.0315 -1.0247 -1.0115 -0.9385 -0.8707 -0.8559 -0.8320 -0.7790 -0.7648 -0.7343 -0.7319 -0.7264 -0.7187 -0.7162 -0.7044 -0.6976 -0.6874 -0.6488 -0.5571 -0.5328 -0.4962 -0.4856 -0.4562 -0.4357 -0.4163 -0.4092 -0.3578 -0.3471 -0.3225 -0.3196 -0.3178 -0.3092 -0.2904 -0.2835 -0.2684 -0.2567 -0.2209 -0.1907 -0.1734 -0.1134 -0.0884 -0.0739 -0.0533 -0.0480 -0.0404 -0.0305 -0.0261 -0.0141 0.0061 0.0091 0.0248 0.0512 0.0849 0.1044 0.1087 0.1300 0.1336 0.1454 0.1873 0.1955 0.1980 0.2001 0.2080 0.2139 0.2435 0.2572 0.2990 0.3116 0.3243 0.3323 0.3506 0.3564 0.3647 0.3707 0.3953 0.4063 0.4166 0.4954 0.5070 0.5291 0.5427 0.5469 0.5579 0.5670 0.5701 0.5823 0.5913 0.6080 0.6170 0.6199 0.6484 0.6615 0.7168 0.7638 0.7753 0.7931 0.8004 0.8089 0.8141 0.8186 0.8230 0.8305 0.8323 0.8400 0.8546 0.8991 0.9541 0.9709 0.9786 0.9831 1.0176 1.0285 1.0330 1.0457 1.0981 1.1025 1.1100 1.1232 1.1375 1.1550 1.1808 1.1927 1.2017 1.2189 1.2303 1.2462 1.2978 1.3037 1.3243 1.3332 1.3376 1.3492 1.3624 1.3691 1.3771 1.3885 1.3914 1.4029 1.4247 1.4344 1.4506 1.4590 1.4660 1.4737 1.4778 1.4942 1.4986 1.5523 1.5630 1.5734 1.5820 1.5863 1.5897 1.5975 1.6040 1.6283 1.6510 1.6562 1.6775 1.6799 1.6872 1.6955 1.7307 1.7513 1.7539 1.7579 1.7619 1.7673 1.7792 1.7848 1.7905 1.8017 1.8091 1.8103 1.8260 1.8395 1.8478 1.8616 1.8666 1.8724 1.8760 1.8801 1.8846 1.9079 1.9089 1.9448 1.9498 1.9542 1.9575 1.9675 1.9974 2.0481 2.0678 2.0768 2.1039 2.1193 2.1703 2.3418 2.3474 2.3899 2.3949 2.5438 2.5489 2.6083 2.6322 2.6541 2.8235 3.0479 3.5785 3.6286 3.7867 3.8203 3.8370 3.9443 4.1003 4.2828 4.7773 4.8751 4.9317 5.1375 5.1482 5.1916 5.3306 5.4214 5.5058 5.7064 5.8613 6.1348 6.2343 6.3158 6.7168 6.8411 6.9040 6.9663 7.0873 7.2051 7.2893 7.3563 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9117 -13.7363 -7.6762 -7.3929 -6.0445 -5.7958 -4.8871 -4.8354 -4.8258 -4.0044 -3.9901 -3.9653 -3.6601 -3.3438 -3.1759 -2.9087 -2.8116 -2.5582 -2.3113 -2.2777 -2.2692 -2.0375 -2.0107 -2.0092 -1.9941 -1.9413 -1.9139 -1.8970 -1.8667 -1.8351 -1.8264 -1.8100 -1.7613 -1.7203 -1.6112 -1.5995 -1.5864 -1.5806 -1.5370 -1.5324 -1.5283 -1.4764 -1.4680 -1.4542 -1.4292 -1.4218 -1.4044 -1.3998 -1.3644 -1.3499 -1.3368 -1.3302 -1.3035 -1.2816 -1.2812 -1.2759 -1.2431 -1.2295 -1.2250 -1.1869 -1.1394 -1.1350 -1.0008 -0.9989 -0.9846 -0.9677 -0.9342 -0.9077 -0.8722 -0.8577 -0.8309 -0.8163 -0.7793 -0.7741 -0.7467 -0.7315 -0.7101 -0.6784 -0.6519 -0.5557 -0.5320 -0.5282 -0.5234 -0.5216 -0.5142 -0.4966 -0.4429 -0.4369 -0.4300 -0.4247 -0.4112 -0.3538 -0.3241 -0.3236 -0.2562 -0.2032 -0.2004 -0.1527 -0.1427 -0.1234 -0.0950 -0.0772 -0.0712 -0.0553 -0.0387 -0.0287 -0.0125 -0.0070 0.0050 0.0325 0.0367 0.0461 0.0493 0.0553 0.1243 0.1314 0.1449 0.1528 0.1653 0.1725 0.1850 0.1923 0.2075 0.2170 0.2287 0.2410 0.2505 0.2571 0.2710 0.2759 0.3168 0.3211 0.3328 0.3354 0.3378 0.3658 0.3865 0.3938 0.4013 0.4249 0.4598 0.4983 0.5131 0.5164 0.5376 0.5527 0.5564 0.5803 0.6002 0.6113 0.6219 0.6271 0.6290 0.6309 0.6395 0.6667 0.6908 0.7367 0.7700 0.7755 0.8192 0.8291 0.8339 0.8485 0.8522 0.8662 0.8700 0.8735 0.8895 0.8902 0.8941 0.9197 0.9501 0.9818 0.9957 1.0025 1.0397 1.0475 1.0493 1.0553 1.0655 1.1338 1.1365 1.1402 1.1481 1.1712 1.1923 1.2150 1.2285 1.2324 1.2672 1.2778 1.2792 1.2918 1.2937 1.2978 1.3050 1.3083 1.3387 1.3527 1.3786 1.3953 1.4019 1.4521 1.4598 1.4639 1.4715 1.4751 1.4870 1.5138 1.5239 1.5310 1.5336 1.5412 1.5580 1.5638 1.5788 1.5855 1.6017 1.6201 1.6435 1.6691 1.6921 1.7030 1.7182 1.7266 1.7676 1.7906 1.7947 1.8095 1.8150 1.8250 1.8272 1.8299 1.8484 1.8580 1.8593 1.8634 1.8720 1.8820 1.9027 1.9146 1.9249 1.9318 1.9421 1.9442 1.9473 1.9491 1.9579 1.9674 1.9688 1.9760 1.9813 1.9845 1.9989 2.0155 2.0549 2.0603 2.0635 2.1226 2.5599 2.5971 2.6510 2.6696 2.7964 3.1067 3.3229 3.3714 3.7460 3.7621 4.0081 4.0687 4.0759 4.1123 4.3573 4.3880 4.4543 4.4812 4.4950 4.6209 4.6257 4.7169 5.2594 5.5362 5.6301 5.6863 5.7228 5.7381 5.8252 6.0864 6.1139 6.1426 6.2886 6.3867 6.5385 6.6331 6.6504 6.7619 6.9900 7.0143 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9118 -13.7363 -7.6742 -7.3934 -6.2023 -5.9902 -5.1984 -5.1424 -4.2594 -3.9116 -3.4486 -3.4304 -3.2640 -2.9723 -2.8124 -2.8011 -2.7726 -2.7452 -2.5262 -2.5233 -2.4923 -2.4648 -2.2405 -2.2340 -2.1946 -2.0977 -2.0871 -2.0355 -2.0173 -1.8962 -1.8887 -1.8797 -1.8619 -1.8273 -1.6848 -1.6404 -1.6334 -1.6034 -1.5980 -1.5600 -1.5536 -1.5372 -1.5175 -1.4423 -1.4167 -1.3339 -1.3194 -1.3147 -1.3013 -1.2923 -1.2787 -1.2740 -1.2448 -1.2094 -1.1977 -1.1871 -1.1708 -1.1616 -1.1215 -1.1154 -1.1016 -1.0909 -1.0316 -1.0248 -1.0129 -0.9382 -0.8705 -0.8515 -0.8398 -0.7798 -0.7690 -0.7383 -0.7342 -0.7280 -0.7216 -0.7137 -0.7038 -0.6947 -0.6874 -0.6442 -0.5560 -0.5293 -0.4949 -0.4879 -0.4575 -0.4345 -0.4166 -0.4091 -0.3577 -0.3468 -0.3243 -0.3229 -0.3167 -0.3058 -0.2871 -0.2849 -0.2664 -0.2515 -0.2218 -0.1906 -0.1724 -0.1189 -0.0913 -0.0791 -0.0587 -0.0513 -0.0395 -0.0236 -0.0145 -0.0060 -0.0027 0.0014 0.0291 0.0473 0.0817 0.1002 0.1075 0.1309 0.1366 0.1530 0.1845 0.1922 0.1965 0.2009 0.2078 0.2139 0.2462 0.2562 0.2942 0.3158 0.3240 0.3353 0.3498 0.3564 0.3623 0.3672 0.3961 0.4068 0.4178 0.4935 0.5107 0.5322 0.5445 0.5475 0.5561 0.5642 0.5754 0.5838 0.5915 0.6044 0.6147 0.6197 0.6484 0.6614 0.7170 0.7624 0.7840 0.7916 0.7990 0.8092 0.8127 0.8220 0.8265 0.8282 0.8343 0.8382 0.8600 0.8841 0.9545 0.9694 0.9773 0.9835 1.0135 1.0241 1.0309 1.0546 1.0887 1.1021 1.1083 1.1232 1.1342 1.1599 1.1862 1.1918 1.2012 1.2177 1.2338 1.2421 1.2956 1.2999 1.3277 1.3369 1.3402 1.3477 1.3621 1.3708 1.3796 1.3882 1.3913 1.4069 1.4178 1.4319 1.4522 1.4615 1.4673 1.4703 1.4755 1.4935 1.4999 1.5538 1.5618 1.5697 1.5807 1.5854 1.5899 1.5962 1.6051 1.6249 1.6522 1.6614 1.6772 1.6790 1.6863 1.7000 1.7287 1.7502 1.7542 1.7576 1.7615 1.7675 1.7796 1.7845 1.7923 1.7985 1.8084 1.8115 1.8301 1.8414 1.8495 1.8630 1.8648 1.8727 1.8750 1.8802 1.8852 1.9055 1.9079 1.9438 1.9491 1.9544 1.9600 1.9685 1.9962 2.0441 2.0673 2.0756 2.1048 2.1185 2.1706 2.3400 2.3489 2.3905 2.3952 2.5402 2.5515 2.5906 2.6333 2.6580 2.8375 3.0445 3.5881 3.6218 3.7936 3.8176 3.8323 3.9091 4.1183 4.2792 4.8036 4.8615 4.9263 5.1405 5.1470 5.1879 5.2785 5.4525 5.5260 5.6912 5.8794 6.1273 6.2344 6.3094 6.7178 6.8524 6.9148 6.9477 7.0955 7.2185 7.3262 7.3610 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9118 -13.7362 -7.6759 -7.3929 -6.0466 -5.7930 -4.8844 -4.8448 -4.8191 -4.0199 -3.9818 -3.9635 -3.6500 -3.3393 -3.1991 -2.8965 -2.8031 -2.5641 -2.3130 -2.2792 -2.2700 -2.0346 -2.0117 -2.0070 -1.9956 -1.9468 -1.9068 -1.8958 -1.8678 -1.8448 -1.8204 -1.8077 -1.7614 -1.7182 -1.6096 -1.6002 -1.5963 -1.5730 -1.5436 -1.5307 -1.5256 -1.4767 -1.4668 -1.4383 -1.4342 -1.4231 -1.4194 -1.3922 -1.3667 -1.3513 -1.3306 -1.3292 -1.3030 -1.2821 -1.2806 -1.2758 -1.2447 -1.2309 -1.2233 -1.1902 -1.1455 -1.1314 -1.0172 -0.9953 -0.9839 -0.9779 -0.9302 -0.8831 -0.8676 -0.8634 -0.8257 -0.8207 -0.8101 -0.7515 -0.7481 -0.7127 -0.7062 -0.6815 -0.6660 -0.5521 -0.5399 -0.5315 -0.5236 -0.5206 -0.5077 -0.5022 -0.4425 -0.4355 -0.4303 -0.4267 -0.4125 -0.3519 -0.3240 -0.3236 -0.2551 -0.2040 -0.2004 -0.1521 -0.1414 -0.1237 -0.0980 -0.0813 -0.0693 -0.0538 -0.0453 -0.0287 -0.0159 -0.0061 0.0081 0.0307 0.0391 0.0461 0.0519 0.0583 0.1220 0.1282 0.1371 0.1522 0.1541 0.1689 0.1798 0.1883 0.2078 0.2207 0.2286 0.2362 0.2527 0.2563 0.2743 0.2915 0.3118 0.3260 0.3306 0.3367 0.3617 0.3794 0.3884 0.4006 0.4013 0.4199 0.4616 0.5065 0.5132 0.5240 0.5380 0.5499 0.5583 0.5847 0.5927 0.6168 0.6229 0.6276 0.6295 0.6303 0.6356 0.6607 0.6877 0.7201 0.7527 0.7899 0.8035 0.8242 0.8345 0.8451 0.8637 0.8666 0.8742 0.8821 0.8848 0.8932 0.9104 0.9342 0.9475 0.9738 0.9864 1.0082 1.0330 1.0473 1.0524 1.0552 1.0798 1.1268 1.1373 1.1418 1.1497 1.1722 1.1879 1.2155 1.2219 1.2376 1.2578 1.2784 1.2827 1.2863 1.2948 1.2985 1.3039 1.3104 1.3380 1.3483 1.3665 1.3977 1.4037 1.4551 1.4568 1.4655 1.4711 1.4868 1.4907 1.5124 1.5285 1.5314 1.5354 1.5455 1.5514 1.5657 1.5755 1.5880 1.5968 1.6014 1.6408 1.6730 1.6987 1.7055 1.7173 1.7348 1.7683 1.7864 1.7929 1.8057 1.8166 1.8222 1.8305 1.8337 1.8514 1.8550 1.8588 1.8684 1.8746 1.8789 1.8953 1.9184 1.9260 1.9329 1.9405 1.9437 1.9476 1.9504 1.9575 1.9654 1.9724 1.9740 1.9826 1.9891 1.9940 2.0137 2.0523 2.0621 2.0690 2.1028 2.5540 2.6223 2.6430 2.6556 2.8036 3.0856 3.3146 3.3582 3.7513 3.7630 3.9910 4.0678 4.1010 4.1502 4.3509 4.3686 4.4061 4.4856 4.5176 4.6062 4.6259 4.7603 5.2618 5.6140 5.6641 5.6878 5.7211 5.7359 5.8369 6.0871 6.1150 6.1338 6.2450 6.4019 6.4719 6.6239 6.6415 6.6767 6.9986 7.0347 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9036 -13.7300 -7.6711 -7.3851 -6.5849 -6.0413 -5.5544 -4.2326 -3.7168 -3.6999 -3.6819 -3.6794 -3.2171 -2.8949 -2.8843 -2.8796 -2.8281 -2.6235 -2.0997 -2.0963 -2.0711 -2.0684 -1.9563 -1.9027 -1.9017 -1.8963 -1.8838 -1.8796 -1.8572 -1.8568 -1.8534 -1.8121 -1.8111 -1.7922 -1.3698 -1.3354 -1.2973 -1.2272 -1.1851 -1.1623 -1.1614 -1.1158 -1.1156 -1.0489 -1.0329 -1.0294 -1.0142 -0.8711 -0.8530 -0.8407 -0.8326 -0.8038 -0.7699 -0.7621 -0.7462 -0.6815 -0.6699 -0.5241 -0.5176 -0.5050 -0.4966 -0.4015 -0.3409 -0.3390 -0.3227 -0.3205 -0.2393 -0.2353 -0.2237 -0.2164 -0.2124 -0.2119 -0.2051 -0.1979 -0.1910 -0.1889 -0.1659 -0.1509 -0.1308 -0.1046 -0.0652 -0.0638 -0.0627 -0.0606 0.0119 0.0122 0.0125 0.0133 0.1111 0.1213 0.1311 0.1470 0.1545 0.1581 0.1686 0.1734 0.1776 0.3387 0.3446 0.3748 0.3783 0.3967 0.4063 0.4214 0.4649 0.4950 0.5059 0.5225 0.5293 0.5396 0.5442 0.5530 0.5598 0.5885 0.6203 0.6267 0.6459 0.6530 0.6738 0.6928 0.7324 0.7561 0.7728 0.7743 0.7839 0.7988 0.8045 0.8428 0.8500 0.8575 0.8795 0.9565 0.9717 0.9896 0.9975 1.0065 1.0110 1.0186 1.0242 1.1095 1.1132 1.1887 1.2516 1.2703 1.3307 1.3402 1.3451 1.3542 1.3684 1.3820 1.3871 1.3880 1.3881 1.3889 1.4195 1.4205 1.4456 1.4471 1.4483 1.4647 1.4677 1.4780 1.5168 1.5377 1.5438 1.5540 1.5552 1.5613 1.5671 1.5813 1.6073 1.6340 1.6408 1.6606 1.6678 1.6873 1.6901 1.6972 1.7002 1.7026 1.7291 1.7384 1.7507 1.7630 1.7816 1.7847 1.7886 1.7918 1.8092 1.8184 1.8235 1.8432 1.8539 1.8756 1.8892 1.8934 1.8977 1.9030 1.9431 1.9594 1.9635 1.9912 1.9991 2.0379 2.0428 2.1012 2.1335 2.1448 2.1460 2.1502 2.1599 2.1606 2.1639 2.1688 2.1799 2.1819 2.1891 2.2375 2.2440 2.2559 2.3040 2.3289 2.3622 2.4385 2.4899 2.4985 2.5180 2.5394 2.5440 2.5453 2.5527 2.5589 2.5693 2.5714 2.5728 2.5776 2.5844 2.5974 2.6021 2.6184 2.6192 2.6710 2.6940 2.6948 2.7030 2.7082 2.7119 2.7341 2.7764 2.8066 2.8264 2.8296 2.8469 2.8503 2.8553 2.8595 2.8602 2.8626 2.9757 3.0211 3.0442 3.0752 3.1285 3.1647 3.2409 3.2515 3.2597 3.2994 3.4796 3.6986 3.7196 3.7312 3.7978 3.9382 3.9467 3.9544 3.9664 4.2337 4.2499 4.2742 4.3501 4.4492 5.0145 5.3594 5.3730 5.6181 5.6655 5.6963 5.8622 5.9917 6.4811 6.7918 6.8752 6.9329 6.9939 7.0254 7.0611 7.1934 7.2300 7.2517 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9036 -13.7300 -7.6734 -7.3845 -6.2476 -6.0029 -5.2423 -5.1818 -4.2869 -3.9304 -3.4423 -3.4242 -3.2119 -2.9553 -2.7266 -2.7159 -2.7075 -2.6650 -2.4085 -2.3228 -2.3130 -2.2981 -1.9236 -1.9189 -1.8919 -1.8815 -1.8620 -1.7518 -1.6831 -1.6684 -1.6465 -1.6218 -1.5004 -1.4839 -1.3222 -1.2239 -1.2107 -1.1961 -1.1850 -1.1615 -1.1004 -1.0849 -1.0501 -1.0441 -1.0340 -1.0129 -0.9845 -0.8670 -0.8419 -0.8018 -0.7919 -0.7815 -0.7646 -0.7521 -0.7470 -0.7396 -0.7310 -0.7120 -0.6727 -0.6660 -0.6445 -0.6329 -0.5849 -0.5592 -0.4634 -0.4424 -0.3464 -0.3272 -0.3159 -0.3101 -0.2920 -0.2611 -0.2530 -0.2308 -0.2155 -0.2036 -0.2004 -0.1964 -0.1608 -0.0929 0.0098 0.0375 0.0477 0.0580 0.0791 0.0839 0.1018 0.1178 0.1598 0.1679 0.1745 0.1937 0.2057 0.2115 0.2172 0.2243 0.2928 0.2997 0.3270 0.3453 0.4556 0.4693 0.4770 0.4834 0.4918 0.5022 0.5093 0.5228 0.5358 0.5486 0.5659 0.5680 0.5830 0.6198 0.6473 0.6686 0.6733 0.6757 0.7280 0.7358 0.7635 0.7707 0.7726 0.7790 0.8001 0.8186 0.8219 0.8457 0.8673 0.8764 0.9459 0.9716 0.9783 0.9939 1.0103 1.0115 1.0289 1.0569 1.1079 1.1157 1.1222 1.1457 1.1622 1.1701 1.1798 1.1914 1.2138 1.2179 1.2270 1.2328 1.2446 1.2616 1.2902 1.2998 1.3086 1.3543 1.3751 1.3885 1.3905 1.4032 1.4102 1.4404 1.4434 1.4549 1.4646 1.4782 1.5197 1.5419 1.5554 1.5717 1.5836 1.5897 1.6014 1.6153 1.6455 1.6590 1.6865 1.7218 1.7295 1.7418 1.7452 1.7726 1.7957 1.8194 1.8457 1.8480 1.8612 1.8754 1.8930 1.9102 1.9156 1.9388 1.9599 1.9858 1.9978 2.0342 2.0384 2.0398 2.0534 2.0730 2.0850 2.0994 2.1124 2.1334 2.1427 2.1603 2.1636 2.1778 2.2049 2.2116 2.2251 2.2297 2.2334 2.2413 2.2488 2.2513 2.2696 2.2942 2.3176 2.3504 2.3792 2.3846 2.3933 2.3973 2.4075 2.4245 2.4305 2.4389 2.4477 2.4547 2.4596 2.4714 2.4805 2.4868 2.4972 2.5162 2.5435 2.5558 2.5656 2.5885 2.5964 2.6067 2.6151 2.6204 2.6244 2.6287 2.6413 2.6652 2.6720 2.7010 2.7076 2.7181 2.7297 2.7872 2.8312 2.8543 2.8634 2.8992 2.9482 2.9555 2.9714 2.9839 2.9893 3.0778 3.0925 3.1137 3.1640 3.2049 3.3145 3.5110 3.8488 3.9077 4.0055 4.1609 4.1808 4.2233 4.3731 4.6494 4.9321 5.0386 5.1132 5.4003 5.4452 5.4784 5.4904 5.6092 5.6718 5.8630 6.0804 6.1974 6.3171 6.3665 6.8352 6.9065 6.9944 7.0462 7.2009 7.2838 7.3429 7.3668 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9035 -13.7306 -7.6745 -7.3848 -6.0475 -5.8373 -4.9272 -4.8733 -4.8629 -4.0191 -4.0070 -3.9751 -3.6672 -3.2951 -3.1119 -2.8575 -2.7403 -2.3727 -2.1869 -2.1084 -2.0989 -1.7004 -1.6974 -1.6822 -1.6812 -1.6620 -1.6305 -1.6006 -1.5910 -1.5652 -1.5596 -1.4987 -1.4571 -1.4254 -1.2054 -1.2016 -1.1896 -1.1645 -1.1555 -1.1498 -1.1300 -1.0851 -1.0521 -1.0095 -0.9925 -0.9715 -0.9531 -0.9424 -0.9330 -0.9311 -0.9268 -0.9097 -0.8072 -0.8050 -0.7941 -0.7750 -0.7644 -0.7448 -0.7389 -0.6920 -0.6522 -0.6146 -0.6130 -0.6076 -0.5581 -0.5549 -0.5232 -0.4617 -0.4157 -0.4116 -0.2936 -0.2857 -0.2716 -0.2493 -0.2444 -0.2343 -0.1949 -0.1931 -0.1354 -0.1200 -0.1048 -0.0524 -0.0473 -0.0364 -0.0178 0.0195 0.1060 0.1118 0.1459 0.1495 0.1900 0.1972 0.2525 0.2531 0.2952 0.3441 0.3688 0.3840 0.3992 0.4123 0.4320 0.4330 0.4419 0.4487 0.4847 0.5278 0.5355 0.5435 0.5513 0.5680 0.5721 0.5811 0.5888 0.5952 0.6256 0.6492 0.6925 0.7499 0.7661 0.7767 0.7807 0.7963 0.8206 0.8291 0.8440 0.8534 0.8645 0.8764 0.8842 0.8870 0.9485 0.9502 0.9833 0.9893 0.9936 1.0175 1.0252 1.0308 1.0332 1.0396 1.0662 1.1130 1.1419 1.1501 1.1540 1.1673 1.1742 1.1836 1.1912 1.2053 1.2072 1.2287 1.2467 1.2866 1.2905 1.2944 1.3050 1.3098 1.4042 1.4091 1.4414 1.4493 1.4541 1.4856 1.4909 1.4985 1.5062 1.5118 1.5173 1.5483 1.5492 1.5895 1.6131 1.6162 1.6209 1.6374 1.6644 1.6827 1.6943 1.6964 1.7016 1.7512 1.7583 1.7619 1.7760 1.7793 1.7976 1.8541 1.8876 1.9016 1.9113 1.9153 1.9248 1.9471 1.9569 1.9604 1.9756 1.9794 1.9879 2.0075 2.0250 2.0450 2.0778 2.0890 2.0964 2.1164 2.1296 2.1419 2.1736 2.1848 2.1962 2.1974 2.2063 2.2095 2.2314 2.2406 2.2515 2.2536 2.2761 2.2928 2.3049 2.3335 2.3417 2.3625 2.4070 2.4279 2.4459 2.4691 2.4876 2.5128 2.5211 2.5318 2.5386 2.5479 2.5598 2.5698 2.5709 2.5741 2.5859 2.5915 2.6122 2.6529 2.6601 2.6754 2.6794 2.6918 2.6968 2.6985 2.7113 2.7187 2.7222 2.7330 2.7448 2.7503 2.7620 2.7817 2.7850 2.8299 2.8352 2.8544 3.0674 3.0916 3.1688 3.1906 3.2328 3.4738 3.7651 3.8097 4.1959 4.2197 4.2947 4.3597 4.4700 4.4963 4.6303 4.7019 4.7124 4.7343 4.7429 4.8726 4.8892 4.9376 5.3334 5.6694 5.7674 5.9231 5.9638 5.9751 6.0241 6.2118 6.3482 6.3759 6.3887 6.4598 6.6418 6.6829 6.8418 6.9288 7.1552 7.1797 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9036 -13.7306 -7.6725 -7.3853 -6.2443 -5.9955 -5.2430 -5.1857 -4.2917 -3.9349 -3.4368 -3.4225 -3.2240 -2.9389 -2.7275 -2.7160 -2.7035 -2.6731 -2.4083 -2.3202 -2.3135 -2.2983 -1.9236 -1.9185 -1.8887 -1.8819 -1.8662 -1.7581 -1.6834 -1.6696 -1.6414 -1.6204 -1.4996 -1.4843 -1.3216 -1.2214 -1.2120 -1.1935 -1.1839 -1.1631 -1.1003 -1.0865 -1.0509 -1.0436 -1.0307 -1.0169 -0.9826 -0.8671 -0.8422 -0.8036 -0.7921 -0.7836 -0.7622 -0.7526 -0.7478 -0.7374 -0.7291 -0.7141 -0.6696 -0.6678 -0.6431 -0.6340 -0.5896 -0.5594 -0.4643 -0.4421 -0.3456 -0.3280 -0.3224 -0.3074 -0.2911 -0.2603 -0.2515 -0.2319 -0.2144 -0.2046 -0.2017 -0.1983 -0.1605 -0.0914 0.0125 0.0401 0.0453 0.0587 0.0788 0.0836 0.0994 0.1193 0.1568 0.1648 0.1735 0.1946 0.2089 0.2147 0.2214 0.2259 0.2939 0.3002 0.3259 0.3454 0.4460 0.4685 0.4765 0.4818 0.4932 0.5000 0.5121 0.5171 0.5469 0.5526 0.5630 0.5662 0.5877 0.6163 0.6455 0.6624 0.6696 0.6770 0.7302 0.7385 0.7677 0.7711 0.7729 0.7792 0.8033 0.8124 0.8274 0.8458 0.8578 0.8731 0.9494 0.9705 0.9792 0.9914 1.0026 1.0162 1.0312 1.0569 1.1061 1.1208 1.1234 1.1480 1.1601 1.1767 1.1820 1.1945 1.2100 1.2186 1.2222 1.2334 1.2416 1.2619 1.2864 1.2952 1.3107 1.3631 1.3743 1.3853 1.3894 1.4028 1.4102 1.4378 1.4433 1.4490 1.4656 1.4713 1.5264 1.5421 1.5494 1.5712 1.5848 1.5896 1.5954 1.6197 1.6483 1.6608 1.6740 1.7206 1.7282 1.7431 1.7530 1.7681 1.7933 1.8214 1.8457 1.8489 1.8604 1.8703 1.8926 1.9068 1.9204 1.9426 1.9606 1.9878 2.0008 2.0294 2.0387 2.0402 2.0527 2.0705 2.0875 2.1003 2.1152 2.1329 2.1409 2.1587 2.1653 2.1797 2.2022 2.2165 2.2244 2.2290 2.2328 2.2414 2.2473 2.2497 2.2720 2.2961 2.3146 2.3525 2.3800 2.3857 2.3916 2.3972 2.4091 2.4240 2.4280 2.4380 2.4485 2.4542 2.4616 2.4717 2.4786 2.4857 2.5021 2.5168 2.5453 2.5501 2.5714 2.5887 2.5984 2.6057 2.6126 2.6206 2.6242 2.6288 2.6398 2.6652 2.6683 2.7000 2.7086 2.7195 2.7309 2.7760 2.8371 2.8531 2.8623 2.8996 2.9453 2.9548 2.9718 2.9833 2.9928 3.0726 3.0922 3.1068 3.1604 3.2116 3.3286 3.5083 3.8599 3.9028 4.0032 4.1359 4.1747 4.2219 4.3910 4.6444 4.9560 5.0398 5.0960 5.3992 5.4184 5.4755 5.4895 5.6110 5.7171 5.8484 6.0854 6.2011 6.3018 6.3695 6.8369 6.8989 6.9954 7.0480 7.1962 7.2794 7.3550 7.4289 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9035 -13.7305 -7.6743 -7.3848 -6.0499 -5.8343 -4.9246 -4.8817 -4.8571 -4.0346 -3.9987 -3.9733 -3.6573 -3.2886 -3.1423 -2.8446 -2.7233 -2.3827 -2.1914 -2.1094 -2.1010 -1.6985 -1.6900 -1.6805 -1.6789 -1.6607 -1.6297 -1.6015 -1.5997 -1.5723 -1.5587 -1.4981 -1.4569 -1.4249 -1.2128 -1.1946 -1.1872 -1.1645 -1.1595 -1.1511 -1.0932 -1.0777 -1.0553 -1.0155 -0.9992 -0.9704 -0.9646 -0.9393 -0.9338 -0.9315 -0.9245 -0.9161 -0.8145 -0.8048 -0.7989 -0.7832 -0.7556 -0.7405 -0.7391 -0.7016 -0.6479 -0.6163 -0.6150 -0.6046 -0.5583 -0.5531 -0.5119 -0.4622 -0.4279 -0.4048 -0.3038 -0.2973 -0.2701 -0.2480 -0.2418 -0.2124 -0.1970 -0.1928 -0.1364 -0.1207 -0.0967 -0.0549 -0.0460 -0.0376 -0.0149 0.0009 0.1059 0.1113 0.1401 0.1523 0.1930 0.1945 0.2525 0.2535 0.2999 0.3454 0.3648 0.3874 0.4000 0.4142 0.4302 0.4342 0.4416 0.4510 0.4814 0.5181 0.5356 0.5444 0.5553 0.5679 0.5763 0.5805 0.5898 0.6016 0.6226 0.6498 0.6897 0.7384 0.7626 0.7719 0.7814 0.7942 0.8106 0.8268 0.8479 0.8564 0.8641 0.8765 0.8858 0.9152 0.9440 0.9758 0.9843 0.9896 0.9998 1.0167 1.0217 1.0278 1.0342 1.0488 1.0681 1.1083 1.1439 1.1476 1.1536 1.1624 1.1670 1.1862 1.1964 1.2069 1.2110 1.2196 1.2457 1.2755 1.2905 1.2931 1.3041 1.3182 1.3866 1.4218 1.4362 1.4450 1.4516 1.4827 1.4954 1.4975 1.5050 1.5094 1.5395 1.5475 1.5526 1.5873 1.6087 1.6111 1.6210 1.6386 1.6738 1.6786 1.6918 1.6975 1.7078 1.7427 1.7560 1.7716 1.7768 1.7816 1.7909 1.8481 1.8892 1.9023 1.9093 1.9158 1.9245 1.9358 1.9570 1.9651 1.9716 1.9790 1.9981 2.0045 2.0180 2.0491 2.0778 2.0868 2.0987 2.1213 2.1348 2.1532 2.1724 2.1904 2.1912 2.1984 2.2031 2.2070 2.2167 2.2430 2.2520 2.2575 2.2772 2.2894 2.3010 2.3307 2.3448 2.3604 2.4193 2.4248 2.4457 2.4650 2.4964 2.5079 2.5196 2.5343 2.5428 2.5467 2.5613 2.5695 2.5714 2.5729 2.5835 2.5934 2.6113 2.6553 2.6618 2.6694 2.6818 2.6881 2.6957 2.7019 2.7087 2.7155 2.7255 2.7320 2.7425 2.7549 2.7599 2.7782 2.7884 2.8287 2.8352 2.8409 3.0673 3.0932 3.1828 3.1890 3.2300 3.4484 3.7576 3.7983 4.2003 4.2184 4.2854 4.3986 4.4783 4.4915 4.6107 4.6857 4.7097 4.7268 4.7490 4.8568 4.8951 4.9877 5.3345 5.7469 5.7988 5.9233 5.9535 5.9692 6.0452 6.2178 6.3183 6.3730 6.3872 6.4560 6.5522 6.6761 6.8375 6.8561 7.1468 7.2044 the Fermi energy is 2.5065 ev ! total energy = -4875.90211272 Ry Harris-Foulkes estimate = -4875.90211272 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -71137.03691409 Ry hartree contribution = 36108.54260067 Ry xc contribution = -2022.24546769 Ry ewald contribution = 32177.16219568 Ry Dispersion Correction = -2.26330478 Ry smearing contrib. (-TS) = -0.06122252 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell convergence has been achieved in 46 iterations negative rho (up, down): 6.326E-04 4.926E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004811 0.00034208 0.00784583 atom 2 type 1 force = -0.00016014 -0.00004067 0.00784262 atom 3 type 1 force = -0.00010700 0.00006713 0.00594981 atom 4 type 1 force = 0.00020950 0.00002482 0.00717795 atom 5 type 1 force = 0.00448037 0.00056099 -0.01712928 atom 6 type 1 force = 0.00196944 -0.00135374 -0.01653443 atom 7 type 1 force = 0.00027336 0.00100527 0.00043974 atom 8 type 1 force = 0.00098428 0.00175698 0.00065185 atom 9 type 1 force = 0.00073466 0.00338787 -0.00117394 atom 10 type 1 force = -0.00303996 -0.00367794 -0.00199589 atom 11 type 1 force = 0.00007293 0.00296189 0.00442076 atom 12 type 1 force = -0.00207337 -0.00055913 0.00261421 atom 13 type 1 force = 0.00001368 -0.00015049 0.00795179 atom 14 type 1 force = 0.00030544 -0.00007709 0.00790294 atom 15 type 1 force = 0.00000099 -0.00007041 0.00649840 atom 16 type 1 force = 0.00030023 0.00000065 0.00605371 atom 17 type 1 force = 0.00255900 -0.00095916 -0.01675570 atom 18 type 1 force = 0.00484102 0.00109494 -0.01602530 atom 19 type 1 force = -0.00196543 0.00070102 -0.00326628 atom 20 type 1 force = -0.00310245 -0.00103015 -0.00300629 atom 21 type 1 force = -0.00075681 -0.00085321 -0.00128107 atom 22 type 1 force = -0.00222154 0.00009727 0.00154896 atom 23 type 1 force = -0.00126183 0.00054951 0.00295551 atom 24 type 1 force = -0.00073569 0.00010201 0.00393596 atom 25 type 1 force = 0.00001935 -0.00013702 0.00786574 atom 26 type 1 force = 0.00037482 -0.00006910 0.00784239 atom 27 type 1 force = 0.00043800 0.00027286 0.00594441 atom 28 type 1 force = -0.00000465 -0.00000302 0.00609407 atom 29 type 1 force = 0.00269588 -0.00087314 -0.01588717 atom 30 type 1 force = 0.00344317 0.00112610 -0.01678092 atom 31 type 1 force = -0.00077682 -0.00070729 -0.00116241 atom 32 type 1 force = 0.00125478 0.00198793 -0.00290077 atom 33 type 1 force = 0.00065487 0.00137130 0.00089825 atom 34 type 1 force = 0.00212744 -0.00019865 -0.00097130 atom 35 type 1 force = -0.00069663 -0.00053437 0.00300871 atom 36 type 1 force = -0.00086240 0.00128269 0.00296441 atom 37 type 1 force = 0.00000155 0.00026010 0.00789887 atom 38 type 1 force = -0.00005137 -0.00006634 0.00787212 atom 39 type 1 force = 0.00023610 -0.00016304 0.00603443 atom 40 type 1 force = -0.00007011 -0.00004333 0.00612972 atom 41 type 1 force = 0.00444562 0.00020174 -0.01580753 atom 42 type 1 force = 0.00339642 -0.00027408 -0.01595272 atom 43 type 1 force = -0.00087335 0.00020025 -0.00186979 atom 44 type 1 force = -0.00195335 0.00129127 -0.00100156 atom 45 type 1 force = -0.00061600 0.00184826 0.00107800 atom 46 type 1 force = 0.00072357 0.00111669 0.00248143 atom 47 type 1 force = -0.00050336 0.00028894 0.00059583 atom 48 type 1 force = -0.00193804 -0.00056199 0.00196496 atom 49 type 2 force = 0.00511308 0.00180919 0.00434669 atom 50 type 2 force = -0.00530447 -0.00269318 -0.00183499 atom 51 type 3 force = -0.00164310 -0.00279379 0.00029699 atom 52 type 3 force = -0.00040395 -0.00418421 0.00278698 atom 53 type 3 force = 0.00096552 -0.00596232 -0.00142337 atom 54 type 3 force = -0.01146517 0.00232711 0.00286667 Total force = 0.023289 Total SCF correction = 0.000062 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.326E-04 4.926E-04 total stress (Ry/bohr**3) (kbar) P= -24.74 -0.00022836 0.00000006 -0.00003031 -33.59 0.01 -4.46 0.00000006 -0.00023537 -0.00001018 0.01 -34.62 -1.50 -0.00003031 -0.00001018 -0.00004088 -4.46 -1.50 -6.01 number of scf cycles = 19 number of bfgs steps = 18 energy old = -4875.9012227057 Ry energy new = -4875.9021127236 Ry CASE: energy _new < energy _old new trust radius = 0.0681599756 bohr new conv_thr = 0.0000000009 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.797201438 3.516032708 5.188298106 Ni 3.541888536 1.760953315 5.198444280 Ni 3.552973953 3.514491032 6.911650688 Ni 1.838969682 1.771535995 6.929064043 Ni 1.776455661 3.537024057 8.581821926 Ni 3.598213760 1.758673795 8.686481053 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.798077939 7.046589256 5.212776468 Ni 3.547969911 5.282316766 5.200589472 Ni 3.567460685 7.071498011 6.928058636 Ni 1.821552574 5.285220556 6.894349679 Ni 1.807773930 7.034012799 8.585399404 Ni 3.586096641 5.290869381 8.561783672 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.299458989 3.516948683 5.202800696 Ni 7.063434511 1.753331112 5.203998912 Ni 7.114519314 3.520997522 6.864557482 Ni 5.315575580 1.754475808 6.902409488 Ni 5.403692841 3.578565095 8.454784518 Ni 7.090586442 1.757604061 8.565082773 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.300392174 7.045927225 5.193499382 Ni 7.072981306 5.282928922 5.192936261 Ni 7.087615343 7.043307275 6.893991371 Ni 5.318761984 5.307378118 6.865624814 Ni 5.356196721 7.021958401 8.579968033 Ni 7.100304180 5.302405389 8.556895113 N 4.157123245 2.525919487 10.495253171 N 3.094554895 3.231876677 11.171175980 H 4.900418148 3.254940459 10.314109270 H 4.605393370 1.808881917 11.081364038 H 3.395505528 3.582180740 12.088109922 H 2.347445730 2.550596401 11.279959101 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001078 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001078 negative rho (up, down): 6.458E-04 5.023E-04 total cpu time spent up to now is 12762.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.4 negative rho (up, down): 7.200E-04 5.624E-04 total cpu time spent up to now is 12783.3 secs total energy = -4875.90276591 Ry Harris-Foulkes estimate = -4875.90327691 Ry estimated scf accuracy < 0.00225926 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 7.5 negative rho (up, down): 7.097E-04 5.543E-04 total cpu time spent up to now is 12798.0 secs total energy = -4875.90011453 Ry Harris-Foulkes estimate = -4875.90553643 Ry estimated scf accuracy < 0.36089717 Ry total magnetization = 29.78 Bohr mag/cell absolute magnetization = 34.58 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 5.8 negative rho (up, down): 7.137E-04 5.614E-04 total cpu time spent up to now is 12811.4 secs total energy = -4875.90149197 Ry Harris-Foulkes estimate = -4875.90464438 Ry estimated scf accuracy < 0.28007480 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 1.3 negative rho (up, down): 7.237E-04 5.746E-04 total cpu time spent up to now is 12818.8 secs total energy = -4875.90277981 Ry Harris-Foulkes estimate = -4875.90340061 Ry estimated scf accuracy < 0.02491685 Ry total magnetization = 29.79 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 1.0 negative rho (up, down): 7.061E-04 5.571E-04 total cpu time spent up to now is 12825.9 secs total energy = -4875.90304957 Ry Harris-Foulkes estimate = -4875.90317739 Ry estimated scf accuracy < 0.00247736 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 1.0 negative rho (up, down): 6.657E-04 5.165E-04 total cpu time spent up to now is 12833.0 secs total energy = -4875.90301105 Ry Harris-Foulkes estimate = -4875.90323960 Ry estimated scf accuracy < 0.00386815 Ry total magnetization = 29.79 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 2.0 negative rho (up, down): 6.575E-04 5.095E-04 total cpu time spent up to now is 12840.9 secs total energy = -4875.90308732 Ry Harris-Foulkes estimate = -4875.90317404 Ry estimated scf accuracy < 0.00121034 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 1.0 negative rho (up, down): 6.477E-04 5.016E-04 total cpu time spent up to now is 12848.1 secs total energy = -4875.90313207 Ry Harris-Foulkes estimate = -4875.90316210 Ry estimated scf accuracy < 0.00055894 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 1.0 negative rho (up, down): 6.426E-04 4.983E-04 total cpu time spent up to now is 12855.3 secs total energy = -4875.90314216 Ry Harris-Foulkes estimate = -4875.90317803 Ry estimated scf accuracy < 0.00067786 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 1.0 negative rho (up, down): 6.407E-04 4.970E-04 total cpu time spent up to now is 12862.5 secs total energy = -4875.90316037 Ry Harris-Foulkes estimate = -4875.90316728 Ry estimated scf accuracy < 0.00009963 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.384E-04 4.960E-04 total cpu time spent up to now is 12869.6 secs total energy = -4875.90316458 Ry Harris-Foulkes estimate = -4875.90317000 Ry estimated scf accuracy < 0.00011844 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.372E-04 4.955E-04 total cpu time spent up to now is 12876.8 secs total energy = -4875.90316490 Ry Harris-Foulkes estimate = -4875.90317286 Ry estimated scf accuracy < 0.00023804 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.951E-04 total cpu time spent up to now is 12883.8 secs total energy = -4875.90316659 Ry Harris-Foulkes estimate = -4875.90317273 Ry estimated scf accuracy < 0.00044346 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.359E-04 4.949E-04 total cpu time spent up to now is 12890.9 secs total energy = -4875.90316906 Ry Harris-Foulkes estimate = -4875.90317223 Ry estimated scf accuracy < 0.00021894 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.952E-04 total cpu time spent up to now is 12898.0 secs total energy = -4875.90317026 Ry Harris-Foulkes estimate = -4875.90317255 Ry estimated scf accuracy < 0.00006009 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.351E-04 4.951E-04 total cpu time spent up to now is 12905.3 secs total energy = -4875.90317069 Ry Harris-Foulkes estimate = -4875.90317260 Ry estimated scf accuracy < 0.00005585 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.950E-04 total cpu time spent up to now is 12912.5 secs total energy = -4875.90317106 Ry Harris-Foulkes estimate = -4875.90317258 Ry estimated scf accuracy < 0.00006479 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.348E-04 4.950E-04 total cpu time spent up to now is 12919.6 secs total energy = -4875.90317165 Ry Harris-Foulkes estimate = -4875.90317212 Ry estimated scf accuracy < 0.00000699 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 1.0 negative rho (up, down): 6.346E-04 4.952E-04 total cpu time spent up to now is 12926.7 secs total energy = -4875.90317161 Ry Harris-Foulkes estimate = -4875.90317225 Ry estimated scf accuracy < 0.00001105 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.951E-04 total cpu time spent up to now is 12933.8 secs total energy = -4875.90317188 Ry Harris-Foulkes estimate = -4875.90317205 Ry estimated scf accuracy < 0.00000240 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.86E-10, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.951E-04 total cpu time spent up to now is 12940.9 secs total energy = -4875.90317190 Ry Harris-Foulkes estimate = -4875.90317203 Ry estimated scf accuracy < 0.00000153 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 2.0 negative rho (up, down): 6.344E-04 4.952E-04 total cpu time spent up to now is 12948.7 secs total energy = -4875.90317189 Ry Harris-Foulkes estimate = -4875.90317204 Ry estimated scf accuracy < 0.00000215 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.951E-04 total cpu time spent up to now is 12955.8 secs total energy = -4875.90317194 Ry Harris-Foulkes estimate = -4875.90317198 Ry estimated scf accuracy < 0.00000167 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.951E-04 total cpu time spent up to now is 12963.0 secs total energy = -4875.90317192 Ry Harris-Foulkes estimate = -4875.90317201 Ry estimated scf accuracy < 0.00000896 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.950E-04 total cpu time spent up to now is 12970.3 secs total energy = -4875.90317195 Ry Harris-Foulkes estimate = -4875.90317198 Ry estimated scf accuracy < 0.00000075 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.950E-04 total cpu time spent up to now is 12977.4 secs total energy = -4875.90317195 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-11, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.949E-04 total cpu time spent up to now is 12984.5 secs total energy = -4875.90317195 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000074 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-11, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.949E-04 total cpu time spent up to now is 12991.6 secs total energy = -4875.90317196 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-11, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.948E-04 total cpu time spent up to now is 12998.8 secs total energy = -4875.90317196 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.948E-04 total cpu time spent up to now is 13005.9 secs total energy = -4875.90317196 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.948E-04 total cpu time spent up to now is 13013.0 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.947E-04 total cpu time spent up to now is 13020.1 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.947E-04 total cpu time spent up to now is 13027.2 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.947E-04 total cpu time spent up to now is 13034.4 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317198 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.947E-04 total cpu time spent up to now is 13041.6 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-12, avg # of iterations = 1.2 negative rho (up, down): 6.344E-04 4.947E-04 total cpu time spent up to now is 13049.0 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.947E-04 total cpu time spent up to now is 13056.2 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.947E-04 total cpu time spent up to now is 13063.4 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.947E-04 total cpu time spent up to now is 13070.5 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.946E-04 total cpu time spent up to now is 13077.6 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.947E-04 total cpu time spent up to now is 13084.8 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.37E-13, avg # of iterations = 2.0 negative rho (up, down): 6.345E-04 4.946E-04 total cpu time spent up to now is 13092.6 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.946E-04 total cpu time spent up to now is 13099.7 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.946E-04 total cpu time spent up to now is 13107.0 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 8.3E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.946E-04 total cpu time spent up to now is 13114.1 secs total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.947E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7165 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7179 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6507 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6525 constr: 0.0000 atom: 5 charge: 7.3436 magn: 0.6106 constr: 0.0000 atom: 6 charge: 7.3433 magn: 0.6187 constr: 0.0000 atom: 7 charge: 7.3235 magn: 0.6063 constr: 0.0000 atom: 8 charge: 7.3275 magn: 0.6147 constr: 0.0000 atom: 9 charge: 7.2591 magn: 0.6394 constr: 0.0000 atom: 10 charge: 7.2714 magn: 0.6260 constr: 0.0000 atom: 11 charge: 6.9814 magn: 0.6721 constr: 0.0000 atom: 12 charge: 7.2001 magn: 0.5907 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7177 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7160 constr: 0.0000 atom: 15 charge: 7.3375 magn: 0.6496 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6452 constr: 0.0000 atom: 17 charge: 7.3432 magn: 0.6176 constr: 0.0000 atom: 18 charge: 7.3432 magn: 0.6063 constr: 0.0000 atom: 19 charge: 7.3327 magn: 0.6189 constr: 0.0000 atom: 20 charge: 7.3273 magn: 0.6140 constr: 0.0000 atom: 21 charge: 7.2900 magn: 0.6193 constr: 0.0000 atom: 22 charge: 7.2628 magn: 0.6236 constr: 0.0000 atom: 23 charge: 7.2304 magn: 0.6995 constr: 0.0000 atom: 24 charge: 7.2082 magn: 0.6809 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7213 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7184 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6518 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6448 constr: 0.0000 atom: 29 charge: 7.3430 magn: 0.6113 constr: 0.0000 atom: 30 charge: 7.3431 magn: 0.6187 constr: 0.0000 atom: 31 charge: 7.3295 magn: 0.6033 constr: 0.0000 atom: 32 charge: 7.3314 magn: 0.6211 constr: 0.0000 atom: 33 charge: 7.2555 magn: 0.6242 constr: 0.0000 atom: 34 charge: 7.2847 magn: 0.6374 constr: 0.0000 atom: 35 charge: 7.0823 magn: 0.5970 constr: 0.0000 atom: 36 charge: 7.2404 magn: 0.6788 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7177 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7206 constr: 0.0000 atom: 39 charge: 7.3376 magn: 0.6495 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6450 constr: 0.0000 atom: 41 charge: 7.3430 magn: 0.6126 constr: 0.0000 atom: 42 charge: 7.3430 magn: 0.6111 constr: 0.0000 atom: 43 charge: 7.3281 magn: 0.6091 constr: 0.0000 atom: 44 charge: 7.3260 magn: 0.6186 constr: 0.0000 atom: 45 charge: 7.2968 magn: 0.6289 constr: 0.0000 atom: 46 charge: 7.2683 magn: 0.6205 constr: 0.0000 atom: 47 charge: 7.2378 magn: 0.6924 constr: 0.0000 atom: 48 charge: 7.1913 magn: 0.6888 constr: 0.0000 atom: 49 charge: 0.7330 magn: 0.0002 constr: 0.0000 atom: 50 charge: 1.0094 magn: -0.0008 constr: 0.0000 atom: 51 charge: 0.1164 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.2910 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.4769 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4104 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 13121.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9141 -13.6847 -7.6214 -7.3995 -6.5440 -6.0746 -5.5190 -4.2048 -3.7158 -3.6987 -3.6794 -3.6786 -3.2222 -2.9227 -2.9120 -2.9083 -2.8617 -2.7058 -2.4403 -2.4356 -2.4195 -2.4160 -2.2347 -2.2210 -2.2157 -2.1591 -2.1578 -2.1234 -2.0889 -2.0883 -2.0158 -2.0024 -2.0002 -1.9442 -1.7632 -1.7566 -1.7391 -1.7127 -1.7121 -1.5664 -1.5158 -1.4589 -1.4588 -1.4007 -1.3702 -1.3577 -1.3569 -1.3499 -1.3323 -1.3295 -1.2229 -1.2195 -1.2055 -1.2027 -1.1719 -1.1669 -1.0079 -0.9362 -0.9315 -0.9208 -0.9190 -0.9110 -0.9076 -0.8964 -0.8921 -0.8404 -0.7886 -0.7842 -0.7713 -0.7696 -0.7678 -0.7576 -0.7478 -0.7401 -0.7356 -0.7165 -0.6994 -0.6942 -0.6777 -0.6732 -0.6574 -0.6567 -0.6500 -0.6433 -0.5468 -0.5464 -0.5458 -0.5435 -0.4685 -0.3990 -0.3883 -0.3788 -0.3662 -0.3353 -0.3292 -0.3177 -0.3139 -0.1889 -0.1875 -0.1754 -0.1713 -0.1695 -0.1617 -0.1352 -0.1062 -0.1040 -0.0524 -0.0509 -0.0387 -0.0310 -0.0285 -0.0240 -0.0128 -0.0054 0.0204 0.0278 0.0471 0.0552 0.0611 0.0827 0.1058 0.1161 0.1270 0.1877 0.1899 0.2053 0.2114 0.2207 0.2312 0.2419 0.2623 0.3451 0.3547 0.3587 0.3799 0.3963 0.3981 0.5266 0.5438 0.5673 0.5805 0.6041 0.6199 0.6544 0.6643 0.6649 0.6660 0.6663 0.6921 0.7121 0.7156 0.7309 0.7465 0.7502 0.7511 0.7612 0.7701 0.7970 0.8188 0.8302 0.8638 0.8762 0.8807 0.8918 0.9154 0.9410 0.9435 0.9541 0.9561 0.9728 0.9776 0.9835 0.9851 0.9881 1.0060 1.0287 1.0296 1.0552 1.0582 1.0638 1.0699 1.0882 1.0886 1.1074 1.1343 1.1444 1.1569 1.1654 1.1741 1.1799 1.1831 1.1985 1.2122 1.2349 1.2359 1.2441 1.2508 1.2846 1.3316 1.3497 1.3531 1.3845 1.3996 1.4023 1.4059 1.4087 1.4164 1.4198 1.4243 1.4298 1.4327 1.5100 1.5546 1.5617 1.5783 1.5900 1.6046 1.6153 1.6194 1.6417 1.6780 1.6860 1.7239 1.7302 1.7523 1.7567 1.7638 1.7658 1.7706 1.7799 1.7822 1.8118 1.8161 1.8419 1.8502 1.8699 1.9046 1.9098 1.9137 1.9228 1.9350 1.9391 1.9416 1.9476 1.9536 1.9597 1.9679 2.0290 2.0335 2.0360 2.0431 2.0556 2.0598 2.0692 2.0712 2.0815 2.0868 2.1520 2.3140 2.3207 2.6582 2.6607 2.6824 2.6855 2.7069 2.7317 2.7581 2.8492 3.2462 3.2905 3.3027 3.3169 3.3834 3.4352 3.4739 3.4753 3.5083 3.7973 3.8164 3.8419 4.0437 4.3840 5.0086 5.3263 5.3320 5.3738 5.4116 5.4535 5.6852 5.9543 6.5044 6.6825 6.7739 6.8665 6.9203 6.9614 7.0260 7.0490 7.0496 7.0921 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9140 -13.6847 -7.6235 -7.3989 -6.2207 -6.0274 -5.2047 -5.1450 -4.2602 -3.9080 -3.4557 -3.4384 -3.2161 -2.9819 -2.8184 -2.8064 -2.7819 -2.7403 -2.5336 -2.5304 -2.4961 -2.4738 -2.2468 -2.2393 -2.2026 -2.1063 -2.0920 -2.0389 -2.0212 -1.9023 -1.8955 -1.8876 -1.8643 -1.8391 -1.6922 -1.6462 -1.6408 -1.6109 -1.6052 -1.5684 -1.5572 -1.5425 -1.5259 -1.4511 -1.4201 -1.3377 -1.3238 -1.3174 -1.3061 -1.3019 -1.2890 -1.2834 -1.2511 -1.2161 -1.2071 -1.1937 -1.1764 -1.1668 -1.1281 -1.1189 -1.1067 -1.1004 -1.0386 -1.0311 -1.0183 -0.9443 -0.8695 -0.8639 -0.8255 -0.7857 -0.7697 -0.7402 -0.7378 -0.7319 -0.7259 -0.7231 -0.7118 -0.7029 -0.6889 -0.6537 -0.5628 -0.5399 -0.5028 -0.4928 -0.4629 -0.4428 -0.4221 -0.4159 -0.3650 -0.3541 -0.3293 -0.3262 -0.3246 -0.3170 -0.2977 -0.2899 -0.2753 -0.2635 -0.2277 -0.1972 -0.1802 -0.1208 -0.0955 -0.0797 -0.0612 -0.0550 -0.0469 -0.0370 -0.0328 -0.0210 -0.0010 0.0015 0.0182 0.0460 0.0775 0.0981 0.1024 0.1233 0.1256 0.1389 0.1802 0.1878 0.1911 0.1935 0.2010 0.2060 0.2365 0.2500 0.2926 0.3044 0.3176 0.3251 0.3434 0.3492 0.3578 0.3646 0.3900 0.3997 0.4098 0.4888 0.5008 0.5212 0.5352 0.5394 0.5506 0.5603 0.5649 0.5761 0.5858 0.6012 0.6105 0.6130 0.6418 0.6545 0.7109 0.7575 0.7678 0.7852 0.7929 0.8022 0.8071 0.8119 0.8158 0.8234 0.8248 0.8328 0.8475 0.8907 0.9478 0.9636 0.9719 0.9756 1.0101 1.0219 1.0262 1.0388 1.0909 1.0954 1.1031 1.1163 1.1308 1.1480 1.1731 1.1851 1.1948 1.2123 1.2231 1.2375 1.2900 1.2961 1.3171 1.3263 1.3303 1.3422 1.3558 1.3625 1.3700 1.3822 1.3851 1.3955 1.4181 1.4272 1.4439 1.4514 1.4598 1.4666 1.4708 1.4869 1.4915 1.5451 1.5560 1.5665 1.5745 1.5798 1.5829 1.5910 1.5969 1.6223 1.6444 1.6489 1.6707 1.6734 1.6804 1.6888 1.7241 1.7442 1.7475 1.7511 1.7548 1.7613 1.7720 1.7781 1.7836 1.7949 1.8020 1.8033 1.8188 1.8322 1.8409 1.8549 1.8599 1.8654 1.8691 1.8730 1.8779 1.9007 1.9023 1.9372 1.9436 1.9474 1.9505 1.9605 1.9909 2.0407 2.0604 2.0699 2.0974 2.1110 2.1639 2.3350 2.3403 2.3830 2.3882 2.5372 2.5417 2.6009 2.6259 2.6464 2.8160 3.0401 3.5721 3.6220 3.7786 3.8147 3.8304 3.9382 4.0969 4.2748 4.7737 4.8703 4.9351 5.1315 5.1418 5.1839 5.3300 5.4166 5.5000 5.7037 5.8558 6.1424 6.2288 6.3202 6.7088 6.8452 6.9073 6.9626 7.0774 7.2047 7.2922 7.3614 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9139 -13.6853 -7.6245 -7.3994 -6.0818 -5.8049 -4.8938 -4.8420 -4.8313 -4.0075 -3.9968 -3.9715 -3.6569 -3.3417 -3.1401 -2.9156 -2.8085 -2.5613 -2.3194 -2.2849 -2.2730 -2.0434 -2.0169 -2.0159 -2.0008 -1.9486 -1.9196 -1.9050 -1.8738 -1.8423 -1.8333 -1.8154 -1.7684 -1.7276 -1.6179 -1.6067 -1.5912 -1.5881 -1.5442 -1.5394 -1.5343 -1.4811 -1.4738 -1.4610 -1.4367 -1.4293 -1.4106 -1.4054 -1.3683 -1.3564 -1.3427 -1.3372 -1.3089 -1.2887 -1.2881 -1.2826 -1.2496 -1.2356 -1.2315 -1.1932 -1.1467 -1.1406 -1.0064 -1.0056 -0.9911 -0.9750 -0.9396 -0.9033 -0.8780 -0.8576 -0.8380 -0.8234 -0.7819 -0.7806 -0.7539 -0.7337 -0.7160 -0.6855 -0.6539 -0.5642 -0.5377 -0.5350 -0.5314 -0.5283 -0.5211 -0.5032 -0.4502 -0.4438 -0.4355 -0.4310 -0.4176 -0.3603 -0.3311 -0.3305 -0.2637 -0.2103 -0.2072 -0.1595 -0.1491 -0.1298 -0.1017 -0.0832 -0.0791 -0.0623 -0.0456 -0.0366 -0.0198 -0.0131 -0.0022 0.0267 0.0293 0.0386 0.0420 0.0490 0.1174 0.1255 0.1381 0.1454 0.1579 0.1660 0.1800 0.1860 0.2010 0.2101 0.2207 0.2336 0.2427 0.2514 0.2632 0.2682 0.3099 0.3141 0.3254 0.3279 0.3316 0.3591 0.3803 0.3870 0.3944 0.4191 0.4528 0.4901 0.5063 0.5096 0.5317 0.5457 0.5497 0.5725 0.5937 0.6066 0.6148 0.6202 0.6221 0.6240 0.6347 0.6593 0.6837 0.7289 0.7633 0.7680 0.8087 0.8215 0.8265 0.8430 0.8459 0.8592 0.8632 0.8665 0.8828 0.8834 0.8878 0.9137 0.9433 0.9745 0.9886 0.9965 1.0323 1.0393 1.0425 1.0481 1.0596 1.1271 1.1288 1.1324 1.1428 1.1636 1.1850 1.2080 1.2213 1.2255 1.2603 1.2705 1.2725 1.2854 1.2864 1.2910 1.2978 1.3020 1.3315 1.3459 1.3698 1.3888 1.3947 1.4451 1.4527 1.4575 1.4648 1.4669 1.4807 1.5071 1.5169 1.5243 1.5272 1.5340 1.5512 1.5571 1.5723 1.5792 1.5946 1.6127 1.6367 1.6612 1.6853 1.6961 1.7110 1.7200 1.7608 1.7839 1.7879 1.8023 1.8078 1.8183 1.8203 1.8234 1.8424 1.8509 1.8521 1.8566 1.8654 1.8748 1.8953 1.9079 1.9178 1.9245 1.9351 1.9374 1.9407 1.9420 1.9508 1.9607 1.9614 1.9684 1.9739 1.9771 1.9936 2.0084 2.0480 2.0528 2.0566 2.1163 2.5520 2.5912 2.6440 2.6624 2.7893 3.1008 3.3157 3.3636 3.7403 3.7543 4.0027 4.0628 4.0694 4.1053 4.3495 4.3819 4.4481 4.4749 4.4890 4.6148 4.6200 4.7128 5.2675 5.5384 5.6324 5.6796 5.7164 5.7312 5.8216 6.0816 6.1071 6.1389 6.2878 6.3955 6.5344 6.6269 6.6552 6.7534 6.9840 7.0078 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9140 -13.6853 -7.6226 -7.3999 -6.2159 -6.0226 -5.2054 -5.1482 -4.2645 -3.9122 -3.4511 -3.4364 -3.2262 -2.9670 -2.8198 -2.8068 -2.7785 -2.7467 -2.5331 -2.5299 -2.4993 -2.4689 -2.2467 -2.2401 -2.2007 -2.1039 -2.0934 -2.0414 -2.0256 -1.9034 -1.8949 -1.8865 -1.8692 -1.8324 -1.6910 -1.6468 -1.6406 -1.6098 -1.6046 -1.5660 -1.5605 -1.5438 -1.5248 -1.4468 -1.4223 -1.3403 -1.3259 -1.3218 -1.3082 -1.2985 -1.2845 -1.2809 -1.2510 -1.2146 -1.2051 -1.1931 -1.1776 -1.1675 -1.1282 -1.1201 -1.1087 -1.0969 -1.0388 -1.0314 -1.0194 -0.9441 -0.8710 -0.8582 -0.8306 -0.7866 -0.7749 -0.7452 -0.7408 -0.7345 -0.7270 -0.7205 -0.7113 -0.6988 -0.6915 -0.6488 -0.5619 -0.5364 -0.5019 -0.4950 -0.4642 -0.4416 -0.4233 -0.4152 -0.3648 -0.3540 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1.7609 1.7728 1.7779 1.7853 1.7916 1.8013 1.8045 1.8229 1.8336 1.8430 1.8557 1.8580 1.8655 1.8684 1.8732 1.8783 1.8995 1.9007 1.9366 1.9428 1.9478 1.9532 1.9618 1.9896 2.0369 2.0597 2.0681 2.0989 2.1109 2.1645 2.3332 2.3419 2.3834 2.3886 2.5335 2.5444 2.5836 2.6271 2.6508 2.8293 3.0375 3.5804 3.6153 3.7874 3.8113 3.8252 3.9039 4.1138 4.2737 4.7988 4.8557 4.9312 5.1335 5.1409 5.1820 5.2801 5.4460 5.5203 5.6840 5.8759 6.1297 6.2288 6.3111 6.7163 6.8521 6.9170 6.9443 7.0903 7.2164 7.3242 7.3622 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9139 -13.6853 -7.6243 -7.3994 -6.0836 -5.8024 -4.8912 -4.8501 -4.8261 -4.0234 -3.9888 -3.9690 -3.6476 -3.3353 -3.1673 -2.9023 -2.7966 -2.5681 -2.3211 -2.2834 -2.2771 -2.0410 -2.0178 -2.0137 -2.0020 -1.9536 -1.9130 -1.9037 -1.8750 -1.8517 -1.8268 -1.8145 -1.7685 -1.7256 -1.6160 -1.6060 -1.6029 -1.5806 -1.5506 -1.5379 -1.5316 -1.4824 -1.4734 -1.4445 -1.4397 -1.4320 -1.4252 -1.3980 -1.3704 -1.3578 -1.3374 -1.3343 -1.3087 -1.2889 -1.2876 -1.2826 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1.2720 1.2752 1.2801 1.2879 1.2909 1.2970 1.3038 1.3311 1.3415 1.3580 1.3904 1.3965 1.4492 1.4499 1.4591 1.4642 1.4788 1.4832 1.5062 1.5215 1.5249 1.5292 1.5387 1.5442 1.5590 1.5688 1.5816 1.5906 1.5942 1.6337 1.6656 1.6923 1.6989 1.7109 1.7269 1.7615 1.7788 1.7863 1.7984 1.8100 1.8151 1.8235 1.8268 1.8443 1.8480 1.8524 1.8614 1.8677 1.8723 1.8883 1.9123 1.9184 1.9255 1.9334 1.9368 1.9408 1.9434 1.9506 1.9585 1.9655 1.9666 1.9758 1.9820 1.9875 2.0067 2.0450 2.0555 2.0615 2.0971 2.5472 2.6152 2.6368 2.6482 2.7969 3.0805 3.3082 3.3506 3.7448 3.7562 3.9841 4.0624 4.0943 4.1432 4.3445 4.3636 4.4026 4.4789 4.5130 4.6015 4.6191 4.7485 5.2676 5.6152 5.6635 5.6820 5.7144 5.7300 5.8323 6.0815 6.1082 6.1343 6.2407 6.4114 6.4759 6.6185 6.6363 6.6760 6.9911 7.0302 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.9060 -13.6792 -7.6198 -7.3915 -6.5925 -6.0780 -5.5627 -4.2357 -3.7196 -3.7069 -3.6881 -3.6870 -3.1694 -2.9013 -2.8902 -2.8873 -2.8268 -2.6201 -2.1066 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1.3811 1.3820 1.4132 1.4178 1.4383 1.4394 1.4412 1.4579 1.4612 1.4709 1.5091 1.5290 1.5378 1.5462 1.5493 1.5541 1.5601 1.5775 1.6000 1.6279 1.6331 1.6543 1.6604 1.6809 1.6829 1.6881 1.6937 1.6943 1.7225 1.7311 1.7427 1.7554 1.7735 1.7776 1.7824 1.7851 1.8023 1.8077 1.8170 1.8360 1.8471 1.8683 1.8822 1.8865 1.8907 1.8964 1.9378 1.9527 1.9583 1.9842 1.9923 2.0308 2.0362 2.0926 2.1270 2.1379 2.1401 2.1446 2.1538 2.1549 2.1566 2.1622 2.1734 2.1746 2.1821 2.2306 2.2373 2.2484 2.2954 2.3221 2.3544 2.4316 2.4838 2.4912 2.5109 2.5334 2.5366 2.5385 2.5454 2.5521 2.5630 2.5643 2.5654 2.5705 2.5770 2.5902 2.5956 2.6113 2.6121 2.6643 2.6873 2.6878 2.6962 2.7006 2.7054 2.7271 2.7698 2.8000 2.8196 2.8229 2.8400 2.8426 2.8483 2.8523 2.8534 2.8551 2.9692 3.0154 3.0398 3.0676 3.1209 3.1577 3.2338 3.2453 3.2523 3.2932 3.4737 3.6923 3.7129 3.7244 3.7880 3.9319 3.9400 3.9473 3.9584 4.2260 4.2441 4.2660 4.3501 4.4473 5.0152 5.3535 5.3656 5.6111 5.6604 5.6918 5.8632 5.9897 6.4826 6.7844 6.8740 6.9452 6.9956 7.0231 7.0599 7.1977 7.2282 7.2449 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.9060 -13.6792 -7.6220 -7.3909 -6.2595 -6.0369 -5.2493 -5.1881 -4.2926 -3.9318 -3.4444 -3.4307 -3.1768 -2.9452 -2.7333 -2.7222 -2.7139 -2.6648 -2.4154 -2.3285 -2.3198 -2.3031 -1.9300 -1.9257 -1.8986 -1.8879 -1.8667 -1.7596 -1.6899 -1.6744 -1.6529 -1.6291 -1.5067 -1.4897 -1.3287 -1.2293 -1.2157 -1.2028 -1.1912 -1.1683 -1.1053 -1.0843 -1.0569 -1.0509 -1.0411 -1.0213 -0.9873 -0.8695 -0.8488 -0.8055 -0.7983 -0.7878 -0.7658 -0.7571 -0.7536 -0.7458 -0.7364 -0.7155 -0.6791 -0.6733 -0.6513 -0.6385 -0.5829 -0.5662 -0.4699 -0.4492 -0.3552 -0.3346 -0.3217 -0.3171 -0.2985 -0.2683 -0.2612 -0.2375 -0.2228 -0.2106 -0.2067 -0.2026 -0.1685 -0.1004 0.0026 0.0312 0.0392 0.0518 0.0732 0.0773 0.0948 0.1115 0.1529 0.1613 0.1676 0.1865 0.1987 0.2034 0.2102 0.2174 0.2854 0.2930 0.3198 0.3386 0.4481 0.4620 0.4709 0.4773 0.4843 0.4953 0.5027 0.5157 0.5295 0.5415 0.5585 0.5610 0.5760 0.6148 0.6397 0.6611 0.6663 0.6699 0.7211 0.7291 0.7566 0.7638 0.7658 0.7720 0.7921 0.8114 0.8162 0.8389 0.8593 0.8690 0.9389 0.9647 0.9719 0.9874 1.0000 1.0051 1.0253 1.0499 1.1018 1.1093 1.1151 1.1377 1.1549 1.1625 1.1736 1.1849 1.2078 1.2116 1.2200 1.2260 1.2389 1.2554 1.2832 1.2938 1.3014 1.3485 1.3679 1.3813 1.3838 1.3955 1.4032 1.4331 1.4359 1.4487 1.4578 1.4707 1.5110 1.5350 1.5490 1.5641 1.5765 1.5823 1.5942 1.6086 1.6362 1.6528 1.6794 1.7147 1.7227 1.7343 1.7380 1.7650 1.7896 1.8129 1.8388 1.8412 1.8531 1.8676 1.8835 1.9023 1.9090 1.9318 1.9534 1.9800 1.9914 2.0271 2.0312 2.0329 2.0468 2.0662 2.0768 2.0922 2.1051 2.1276 2.1351 2.1542 2.1574 2.1700 2.1979 2.2051 2.2181 2.2232 2.2263 2.2343 2.2419 2.2439 2.2634 2.2881 2.3117 2.3437 2.3725 2.3780 2.3858 2.3906 2.4008 2.4180 2.4233 2.4324 2.4414 2.4483 2.4522 2.4645 2.4734 2.4804 2.4898 2.5091 2.5367 2.5479 2.5588 2.5813 2.5902 2.5996 2.6077 2.6128 2.6175 2.6216 2.6342 2.6579 2.6647 2.6946 2.7011 2.7112 2.7226 2.7789 2.8244 2.8464 2.8564 2.8928 2.9416 2.9483 2.9646 2.9775 2.9828 3.0712 3.0855 3.1062 3.1565 3.1980 3.3074 3.5033 3.8422 3.9019 3.9975 4.1566 4.1732 4.2177 4.3692 4.6418 4.9359 5.0354 5.1068 5.3942 5.4444 5.4726 5.4841 5.6057 5.6654 5.8624 6.0753 6.2022 6.3201 6.3612 6.8354 6.9030 6.9997 7.0445 7.1911 7.2869 7.3472 7.3675 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.9059 -13.6798 -7.6231 -7.3914 -6.0838 -5.8478 -4.9340 -4.8800 -4.8684 -4.0228 -4.0135 -3.9813 -3.6652 -3.2920 -3.0762 -2.8645 -2.7335 -2.3768 -2.1943 -2.1155 -2.1032 -1.7061 -1.7030 -1.6900 -1.6875 -1.6691 -1.6368 -1.6082 -1.5982 -1.5722 -1.5653 -1.5051 -1.4643 -1.4327 -1.2118 -1.2084 -1.1945 -1.1714 -1.1610 -1.1569 -1.1268 -1.0918 -1.0585 -1.0157 -0.9995 -0.9778 -0.9596 -0.9495 -0.9399 -0.9381 -0.9321 -0.9126 -0.8136 -0.8123 -0.8012 -0.7771 -0.7667 -0.7512 -0.7459 -0.6840 -0.6553 -0.6218 -0.6197 -0.6132 -0.5652 -0.5616 -0.5303 -0.4687 -0.4210 -0.4192 -0.3012 -0.2934 -0.2793 -0.2561 -0.2514 -0.2419 -0.2028 -0.1998 -0.1425 -0.1261 -0.1115 -0.0597 -0.0551 -0.0430 -0.0257 0.0118 0.0987 0.1050 0.1401 0.1430 0.1832 0.1908 0.2453 0.2460 0.2874 0.3372 0.3623 0.3779 0.3926 0.4053 0.4252 0.4266 0.4350 0.4413 0.4776 0.5214 0.5275 0.5360 0.5437 0.5617 0.5653 0.5742 0.5821 0.5881 0.6204 0.6417 0.6853 0.7422 0.7599 0.7687 0.7734 0.7908 0.8148 0.8223 0.8375 0.8483 0.8567 0.8693 0.8763 0.8786 0.9421 0.9438 0.9774 0.9825 0.9857 1.0102 1.0186 1.0235 1.0276 1.0327 1.0606 1.1039 1.1344 1.1434 1.1469 1.1608 1.1661 1.1771 1.1844 1.1976 1.2001 1.2212 1.2426 1.2785 1.2834 1.2880 1.2981 1.3033 1.3984 1.4015 1.4335 1.4410 1.4450 1.4789 1.4866 1.4909 1.5003 1.5058 1.5095 1.5415 1.5422 1.5834 1.6063 1.6107 1.6153 1.6291 1.6567 1.6743 1.6880 1.6905 1.6945 1.7443 1.7514 1.7549 1.7685 1.7715 1.7903 1.8462 1.8816 1.8940 1.9043 1.9091 1.9177 1.9403 1.9498 1.9534 1.9688 1.9725 1.9795 2.0009 2.0171 2.0381 2.0710 2.0821 2.0884 2.1099 2.1232 2.1358 2.1673 2.1777 2.1894 2.1907 2.1998 2.2022 2.2253 2.2341 2.2448 2.2471 2.2696 2.2851 2.2981 2.3264 2.3344 2.3556 2.3994 2.4213 2.4391 2.4623 2.4809 2.5063 2.5140 2.5247 2.5317 2.5410 2.5525 2.5628 2.5637 2.5674 2.5784 2.5848 2.6054 2.6455 2.6526 2.6683 2.6722 2.6848 2.6897 2.6913 2.7042 2.7113 2.7154 2.7259 2.7375 2.7428 2.7563 2.7739 2.7776 2.8232 2.8284 2.8483 3.0601 3.0849 3.1632 3.1838 3.2248 3.4682 3.7580 3.8020 4.1902 4.2120 4.2895 4.3540 4.4635 4.4896 4.6287 4.6965 4.7038 4.7281 4.7345 4.8693 4.8834 4.9313 5.3387 5.6724 5.7727 5.9165 5.9585 5.9675 6.0204 6.2086 6.3521 6.3710 6.3819 6.4616 6.6413 6.6825 6.8355 6.9209 7.1557 7.1834 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.9059 -13.6798 -7.6211 -7.3919 -6.2558 -6.0304 -5.2501 -5.1914 -4.2969 -3.9361 -3.4405 -3.4284 -3.1897 -2.9265 -2.7355 -2.7224 -2.7090 -2.6731 -2.4148 -2.3262 -2.3202 -2.3029 -1.9298 -1.9258 -1.8948 -1.8884 -1.8712 -1.7664 -1.6901 -1.6758 -1.6473 -1.6273 -1.5059 -1.4905 -1.3278 -1.2272 -1.2168 -1.2004 -1.1894 -1.1707 -1.1057 -1.0847 -1.0573 -1.0510 -1.0378 -1.0241 -0.9866 -0.8695 -0.8490 -0.8085 -0.7994 -0.7888 -0.7653 -0.7566 -0.7534 -0.7434 -0.7326 -0.7184 -0.6759 -0.6748 -0.6497 -0.6404 -0.5885 -0.5664 -0.4710 -0.4489 -0.3539 -0.3350 -0.3294 -0.3144 -0.2971 -0.2678 -0.2597 -0.2386 -0.2218 -0.2115 -0.2092 -0.2034 -0.1685 -0.0990 0.0053 0.0332 0.0378 0.0518 0.0720 0.0777 0.0927 0.1130 0.1503 0.1581 0.1670 0.1876 0.2009 0.2076 0.2141 0.2187 0.2872 0.2931 0.3189 0.3385 0.4386 0.4619 0.4704 0.4760 0.4864 0.4928 0.5046 0.5097 0.5399 0.5457 0.5564 0.5595 0.5804 0.6109 0.6378 0.6561 0.6619 0.6703 0.7231 0.7320 0.7608 0.7647 0.7657 0.7720 0.7955 0.8051 0.8216 0.8393 0.8505 0.8658 0.9422 0.9635 0.9729 0.9846 0.9941 1.0086 1.0263 1.0500 1.0994 1.1140 1.1179 1.1390 1.1512 1.1678 1.1770 1.1877 1.2043 1.2116 1.2162 1.2275 1.2346 1.2560 1.2801 1.2893 1.3036 1.3572 1.3670 1.3785 1.3826 1.3964 1.4030 1.4310 1.4356 1.4420 1.4590 1.4644 1.5176 1.5351 1.5419 1.5637 1.5780 1.5818 1.5890 1.6131 1.6407 1.6544 1.6670 1.7137 1.7213 1.7358 1.7459 1.7594 1.7878 1.8156 1.8387 1.8407 1.8521 1.8632 1.8841 1.9003 1.9124 1.9360 1.9551 1.9807 1.9938 2.0222 2.0318 2.0334 2.0462 2.0631 2.0796 2.0932 2.1083 2.1265 2.1338 2.1524 2.1589 2.1729 2.1953 2.2097 2.2173 2.2219 2.2260 2.2342 2.2402 2.2429 2.2661 2.2896 2.3084 2.3456 2.3733 2.3787 2.3848 2.3906 2.4024 2.4174 2.4205 2.4318 2.4418 2.4474 2.4541 2.4654 2.4715 2.4787 2.4945 2.5098 2.5379 2.5436 2.5646 2.5818 2.5917 2.5986 2.6059 2.6133 2.6173 2.6217 2.6326 2.6579 2.6615 2.6935 2.7018 2.7125 2.7241 2.7680 2.8308 2.8451 2.8548 2.8938 2.9381 2.9482 2.9653 2.9763 2.9863 3.0663 3.0853 3.0995 3.1542 3.2041 3.3207 3.5014 3.8518 3.8964 3.9970 4.1307 4.1706 4.2146 4.3865 4.6386 4.9612 5.0342 5.0892 5.3943 5.4194 5.4694 5.4832 5.6067 5.7095 5.8421 6.0832 6.2014 6.3030 6.3631 6.8378 6.9041 6.9961 7.0455 7.1917 7.2786 7.3570 7.4265 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.9059 -13.6798 -7.6228 -7.3914 -6.0858 -5.8451 -4.9315 -4.8871 -4.8640 -4.0384 -4.0055 -3.9790 -3.6563 -3.2842 -3.1102 -2.8504 -2.7129 -2.3875 -2.1987 -2.1142 -2.1082 -1.7049 -1.6973 -1.6872 -1.6860 -1.6671 -1.6361 -1.6081 -1.6061 -1.5783 -1.5653 -1.5052 -1.4641 -1.4323 -1.2185 -1.2019 -1.1930 -1.1715 -1.1650 -1.1576 -1.0984 -1.0816 -1.0602 -1.0217 -1.0050 -0.9762 -0.9710 -0.9454 -0.9407 -0.9383 -0.9280 -0.9180 -0.8186 -0.8115 -0.8052 -0.7872 -0.7614 -0.7469 -0.7461 -0.6954 -0.6515 -0.6228 -0.6202 -0.6108 -0.5652 -0.5597 -0.5184 -0.4692 -0.4344 -0.4113 -0.3104 -0.3044 -0.2777 -0.2554 -0.2493 -0.2200 -0.2039 -0.2007 -0.1435 -0.1270 -0.1048 -0.0618 -0.0528 -0.0451 -0.0223 -0.0064 0.0989 0.1041 0.1345 0.1457 0.1866 0.1879 0.2453 0.2465 0.2925 0.3383 0.3578 0.3817 0.3935 0.4078 0.4232 0.4271 0.4350 0.4434 0.4745 0.5114 0.5289 0.5374 0.5487 0.5612 0.5682 0.5738 0.5844 0.5930 0.6151 0.6440 0.6815 0.7332 0.7544 0.7658 0.7737 0.7866 0.8046 0.8185 0.8408 0.8505 0.8574 0.8698 0.8801 0.9079 0.9374 0.9694 0.9780 0.9826 0.9933 1.0082 1.0151 1.0209 1.0274 1.0408 1.0625 1.1003 1.1368 1.1402 1.1466 1.1549 1.1605 1.1795 1.1895 1.1999 1.2033 1.2115 1.2409 1.2691 1.2838 1.2861 1.2967 1.3117 1.3823 1.4146 1.4295 1.4388 1.4433 1.4756 1.4885 1.4929 1.4975 1.5012 1.5297 1.5406 1.5450 1.5788 1.6021 1.6067 1.6164 1.6307 1.6668 1.6707 1.6847 1.6902 1.6993 1.7353 1.7487 1.7639 1.7703 1.7750 1.7835 1.8406 1.8821 1.8959 1.9023 1.9085 1.9188 1.9283 1.9498 1.9584 1.9640 1.9714 1.9916 1.9980 2.0098 2.0422 2.0707 2.0812 2.0902 2.1148 2.1285 2.1475 2.1646 2.1841 2.1854 2.1913 2.1958 2.2004 2.2096 2.2361 2.2451 2.2510 2.2700 2.2832 2.2942 2.3233 2.3379 2.3541 2.4118 2.4183 2.4390 2.4562 2.4899 2.5006 2.5129 2.5276 2.5355 2.5390 2.5551 2.5619 2.5642 2.5661 2.5764 2.5869 2.6043 2.6485 2.6549 2.6619 2.6745 2.6811 2.6887 2.6948 2.7016 2.7086 2.7185 2.7245 2.7352 2.7483 2.7534 2.7707 2.7820 2.8214 2.8284 2.8351 3.0604 3.0859 3.1764 3.1822 3.2234 3.4439 3.7511 3.7909 4.1946 4.2117 4.2781 4.3943 4.4731 4.4841 4.6099 4.6798 4.7031 4.7201 4.7423 4.8527 4.8884 4.9767 5.3375 5.7495 5.8027 5.9176 5.9471 5.9622 6.0394 6.2177 6.3174 6.3685 6.3807 6.4640 6.5513 6.6764 6.8313 6.8498 7.1488 7.1975 the Fermi energy is 2.4995 ev ! total energy = -4875.90317197 Ry Harris-Foulkes estimate = -4875.90317197 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -71128.72312306 Ry hartree contribution = 36104.27900434 Ry xc contribution = -2022.24951925 Ry ewald contribution = 32173.11481474 Ry Dispersion Correction = -2.26309042 Ry smearing contrib. (-TS) = -0.06125832 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell convergence has been achieved in 46 iterations negative rho (up, down): 6.345E-04 4.947E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004685 0.00035882 0.00788391 atom 2 type 1 force = -0.00017180 -0.00003747 0.00787732 atom 3 type 1 force = -0.00011599 0.00005189 0.00591325 atom 4 type 1 force = 0.00021919 0.00005260 0.00715548 atom 5 type 1 force = 0.00465900 0.00037652 -0.01785026 atom 6 type 1 force = 0.00205754 -0.00109654 -0.01684578 atom 7 type 1 force = -0.00046449 0.00074716 0.00118230 atom 8 type 1 force = 0.00123052 0.00136279 0.00070695 atom 9 type 1 force = 0.00015860 0.00144905 -0.00075049 atom 10 type 1 force = -0.00248596 -0.00100271 -0.00175097 atom 11 type 1 force = 0.00109684 0.00248977 0.00376635 atom 12 type 1 force = -0.00131198 -0.00034885 0.00362843 atom 13 type 1 force = 0.00001619 -0.00016707 0.00794719 atom 14 type 1 force = 0.00029718 -0.00006019 0.00788976 atom 15 type 1 force = -0.00000054 -0.00005866 0.00651351 atom 16 type 1 force = 0.00030552 -0.00000439 0.00605096 atom 17 type 1 force = 0.00218339 -0.00062503 -0.01664542 atom 18 type 1 force = 0.00473690 0.00162391 -0.01622328 atom 19 type 1 force = -0.00160209 -0.00119789 -0.00381229 atom 20 type 1 force = -0.00212525 0.00041547 -0.00181344 atom 21 type 1 force = -0.00024377 -0.00065814 -0.00100059 atom 22 type 1 force = -0.00134569 0.00036771 0.00095517 atom 23 type 1 force = -0.00010866 0.00094035 0.00203769 atom 24 type 1 force = -0.00066423 -0.00010640 0.00386412 atom 25 type 1 force = 0.00002147 -0.00012481 0.00785204 atom 26 type 1 force = 0.00039629 -0.00007522 0.00786552 atom 27 type 1 force = 0.00043861 0.00026858 0.00593841 atom 28 type 1 force = -0.00000846 0.00003385 0.00610081 atom 29 type 1 force = 0.00234965 -0.00065066 -0.01547059 atom 30 type 1 force = 0.00330449 0.00159486 -0.01700527 atom 31 type 1 force = 0.00092984 0.00066593 -0.00126333 atom 32 type 1 force = 0.00074342 0.00253298 -0.00317199 atom 33 type 1 force = 0.00002547 -0.00000875 0.00070189 atom 34 type 1 force = 0.00070402 0.00017187 -0.00070991 atom 35 type 1 force = -0.00224259 -0.00071931 0.00483843 atom 36 type 1 force = -0.00142514 0.00172276 0.00221067 atom 37 type 1 force = -0.00000452 0.00025499 0.00788903 atom 38 type 1 force = -0.00004976 -0.00005403 0.00784493 atom 39 type 1 force = 0.00021993 -0.00014176 0.00601934 atom 40 type 1 force = -0.00007496 -0.00005581 0.00613828 atom 41 type 1 force = 0.00449128 0.00063018 -0.01602996 atom 42 type 1 force = 0.00336514 -0.00039608 -0.01570803 atom 43 type 1 force = -0.00074151 -0.00082633 -0.00075961 atom 44 type 1 force = -0.00260205 0.00099687 -0.00019135 atom 45 type 1 force = -0.00022092 0.00102001 -0.00026823 atom 46 type 1 force = -0.00004341 0.00061093 0.00063252 atom 47 type 1 force = -0.00165476 0.00067804 0.00037800 atom 48 type 1 force = -0.00219310 -0.00214074 0.00286378 atom 49 type 2 force = 0.00977772 0.00506672 0.00369372 atom 50 type 2 force = -0.00784230 0.00229552 -0.00407143 atom 51 type 3 force = -0.00437758 -0.00822335 0.00248938 atom 52 type 3 force = 0.00132996 -0.00415202 0.00074801 atom 53 type 3 force = 0.00206828 -0.00431315 0.00138690 atom 54 type 3 force = -0.01295809 -0.00153475 0.00237822 Total force = 0.027041 Total SCF correction = 0.000050 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.345E-04 4.947E-04 total stress (Ry/bohr**3) (kbar) P= -24.68 -0.00022754 -0.00000040 -0.00002988 -33.47 -0.06 -4.40 -0.00000040 -0.00023485 -0.00001048 -0.06 -34.55 -1.54 -0.00002988 -0.00001048 -0.00004097 -4.40 -1.54 -6.03 number of scf cycles = 20 number of bfgs steps = 19 energy old = -4875.9021127236 Ry energy new = -4875.9031719725 Ry CASE: energy _new < energy _old new trust radius = 0.0833166931 bohr new conv_thr = 0.0000000011 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.799612801 3.517921463 5.187808810 Ni 3.542033414 1.764705514 5.201122275 Ni 3.552754188 3.522839539 6.913521703 Ni 1.834527012 1.767298676 6.928914150 Ni 1.770633473 3.546457896 8.585984519 Ni 3.584230699 1.758600200 8.686427643 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.795703084 7.052019373 5.211359211 Ni 3.543718840 5.281048064 5.196730768 Ni 3.565339475 7.070779817 6.927678390 Ni 1.818760462 5.289533790 6.895906338 Ni 1.802877125 7.032811112 8.592547360 Ni 3.587638839 5.292548528 8.567747395 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.295902889 3.516153351 5.203583778 Ni 7.064558585 1.756966865 5.202110026 Ni 7.119237292 3.528006911 6.861662323 Ni 5.318311979 1.755622229 6.903702010 Ni 5.409362649 3.580653152 8.449654025 Ni 7.092098697 1.763051052 8.571612260 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.298083483 7.049669754 5.190245142 Ni 7.071873947 5.287608682 5.190712511 Ni 7.085121440 7.051107928 6.896580558 Ni 5.320064676 5.315639089 6.868130161 Ni 5.355684379 7.028307258 8.584027111 Ni 7.096796735 5.310936755 8.556719294 N 4.132238496 2.508861005 10.502590224 N 3.079745542 3.221908811 11.182171615 H 4.871066897 3.239643408 10.294264798 H 4.583150686 1.797186099 11.094384420 H 3.390902525 3.549230368 12.103579001 H 2.306976892 2.568014944 11.281612552 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001078 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001079 negative rho (up, down): 6.434E-04 5.077E-04 total cpu time spent up to now is 13153.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.8 negative rho (up, down): 6.861E-04 5.322E-04 total cpu time spent up to now is 13175.4 secs total energy = -4875.90357874 Ry Harris-Foulkes estimate = -4875.90436260 Ry estimated scf accuracy < 0.00324666 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 7.7 negative rho (up, down): 6.862E-04 5.410E-04 total cpu time spent up to now is 13189.9 secs total energy = -4875.89739919 Ry Harris-Foulkes estimate = -4875.90999927 Ry estimated scf accuracy < 1.01159848 Ry total magnetization = 29.75 Bohr mag/cell absolute magnetization = 34.54 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 7.4 negative rho (up, down): 6.993E-04 5.556E-04 total cpu time spent up to now is 13204.4 secs total energy = -4875.90185531 Ry Harris-Foulkes estimate = -4875.90631104 Ry estimated scf accuracy < 0.36735360 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.59 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 1.8 negative rho (up, down): 7.153E-04 5.737E-04 total cpu time spent up to now is 13212.8 secs total energy = -4875.90369439 Ry Harris-Foulkes estimate = -4875.90460802 Ry estimated scf accuracy < 0.03519025 Ry total magnetization = 29.79 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 1.0 negative rho (up, down): 6.998E-04 5.568E-04 total cpu time spent up to now is 13219.9 secs total energy = -4875.90411065 Ry Harris-Foulkes estimate = -4875.90423934 Ry estimated scf accuracy < 0.00197968 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 1.0 negative rho (up, down): 6.583E-04 5.127E-04 total cpu time spent up to now is 13227.0 secs total energy = -4875.90406223 Ry Harris-Foulkes estimate = -4875.90432580 Ry estimated scf accuracy < 0.00444063 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.60 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 2.0 negative rho (up, down): 6.522E-04 5.070E-04 total cpu time spent up to now is 13234.9 secs total energy = -4875.90416135 Ry Harris-Foulkes estimate = -4875.90424270 Ry estimated scf accuracy < 0.00103673 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 1.0 negative rho (up, down): 6.441E-04 5.003E-04 total cpu time spent up to now is 13242.1 secs total energy = -4875.90420170 Ry Harris-Foulkes estimate = -4875.90424484 Ry estimated scf accuracy < 0.00084456 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 1.0 negative rho (up, down): 6.411E-04 4.984E-04 total cpu time spent up to now is 13249.2 secs total energy = -4875.90421627 Ry Harris-Foulkes estimate = -4875.90426020 Ry estimated scf accuracy < 0.00082531 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 1.0 negative rho (up, down): 6.400E-04 4.977E-04 total cpu time spent up to now is 13256.4 secs total energy = -4875.90423888 Ry Harris-Foulkes estimate = -4875.90424654 Ry estimated scf accuracy < 0.00011239 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.388E-04 4.972E-04 total cpu time spent up to now is 13263.5 secs total energy = -4875.90424281 Ry Harris-Foulkes estimate = -4875.90424981 Ry estimated scf accuracy < 0.00013388 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.969E-04 total cpu time spent up to now is 13270.7 secs total energy = -4875.90424026 Ry Harris-Foulkes estimate = -4875.90425453 Ry estimated scf accuracy < 0.00059920 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 4.968E-04 total cpu time spent up to now is 13277.9 secs total energy = -4875.90424177 Ry Harris-Foulkes estimate = -4875.90425606 Ry estimated scf accuracy < 0.00134947 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.967E-04 total cpu time spent up to now is 13285.2 secs total energy = -4875.90424800 Ry Harris-Foulkes estimate = -4875.90425179 Ry estimated scf accuracy < 0.00015876 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.371E-04 4.967E-04 total cpu time spent up to now is 13292.3 secs total energy = -4875.90424880 Ry Harris-Foulkes estimate = -4875.90425235 Ry estimated scf accuracy < 0.00011929 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.969E-04 total cpu time spent up to now is 13299.4 secs total energy = -4875.90424870 Ry Harris-Foulkes estimate = -4875.90425382 Ry estimated scf accuracy < 0.00016652 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.367E-04 4.969E-04 total cpu time spent up to now is 13306.7 secs total energy = -4875.90425103 Ry Harris-Foulkes estimate = -4875.90425229 Ry estimated scf accuracy < 0.00002413 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.968E-04 total cpu time spent up to now is 13313.8 secs total energy = -4875.90425140 Ry Harris-Foulkes estimate = -4875.90425199 Ry estimated scf accuracy < 0.00000608 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 1.3 negative rho (up, down): 6.365E-04 4.970E-04 total cpu time spent up to now is 13321.1 secs total energy = -4875.90425121 Ry Harris-Foulkes estimate = -4875.90425234 Ry estimated scf accuracy < 0.00002123 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 1.0 negative rho (up, down): 6.364E-04 4.971E-04 total cpu time spent up to now is 13328.3 secs total energy = -4875.90425166 Ry Harris-Foulkes estimate = -4875.90425206 Ry estimated scf accuracy < 0.00000677 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 1.0 negative rho (up, down): 6.364E-04 4.970E-04 total cpu time spent up to now is 13335.4 secs total energy = -4875.90425180 Ry Harris-Foulkes estimate = -4875.90425193 Ry estimated scf accuracy < 0.00000133 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 2.0 negative rho (up, down): 6.364E-04 4.970E-04 total cpu time spent up to now is 13343.3 secs total energy = -4875.90425169 Ry Harris-Foulkes estimate = -4875.90425199 Ry estimated scf accuracy < 0.00000474 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.3 negative rho (up, down): 6.363E-04 4.970E-04 total cpu time spent up to now is 13350.5 secs total energy = -4875.90425138 Ry Harris-Foulkes estimate = -4875.90425229 Ry estimated scf accuracy < 0.00007589 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.970E-04 total cpu time spent up to now is 13357.7 secs total energy = -4875.90425177 Ry Harris-Foulkes estimate = -4875.90425197 Ry estimated scf accuracy < 0.00001203 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.970E-04 total cpu time spent up to now is 13364.8 secs total energy = -4875.90425183 Ry Harris-Foulkes estimate = -4875.90425191 Ry estimated scf accuracy < 0.00000243 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.969E-04 total cpu time spent up to now is 13372.0 secs total energy = -4875.90425181 Ry Harris-Foulkes estimate = -4875.90425190 Ry estimated scf accuracy < 0.00000204 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.969E-04 total cpu time spent up to now is 13379.1 secs total energy = -4875.90425177 Ry Harris-Foulkes estimate = -4875.90425196 Ry estimated scf accuracy < 0.00000465 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.969E-04 total cpu time spent up to now is 13386.2 secs total energy = -4875.90425185 Ry Harris-Foulkes estimate = -4875.90425189 Ry estimated scf accuracy < 0.00000053 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.968E-04 total cpu time spent up to now is 13393.4 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 3.0 negative rho (up, down): 6.363E-04 4.968E-04 total cpu time spent up to now is 13402.0 secs total energy = -4875.90425186 Ry Harris-Foulkes estimate = -4875.90425188 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.968E-04 total cpu time spent up to now is 13409.2 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.968E-04 total cpu time spent up to now is 13416.3 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13423.5 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425188 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13430.8 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425188 Ry estimated scf accuracy < 0.00000076 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13437.9 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13445.1 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13452.2 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425188 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13459.5 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13466.6 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 7.3E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13473.7 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 6.8E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13480.9 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 7.4E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13488.0 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13495.2 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13502.3 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13509.5 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 total cpu time spent up to now is 13516.6 secs total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.967E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7179 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6509 constr: 0.0000 atom: 4 charge: 7.3376 magn: 0.6526 constr: 0.0000 atom: 5 charge: 7.3438 magn: 0.6110 constr: 0.0000 atom: 6 charge: 7.3434 magn: 0.6195 constr: 0.0000 atom: 7 charge: 7.3227 magn: 0.6064 constr: 0.0000 atom: 8 charge: 7.3285 magn: 0.6155 constr: 0.0000 atom: 9 charge: 7.2592 magn: 0.6401 constr: 0.0000 atom: 10 charge: 7.2727 magn: 0.6252 constr: 0.0000 atom: 11 charge: 6.9989 magn: 0.6735 constr: 0.0000 atom: 12 charge: 7.2018 magn: 0.5912 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7175 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7160 constr: 0.0000 atom: 15 charge: 7.3375 magn: 0.6498 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6452 constr: 0.0000 atom: 17 charge: 7.3433 magn: 0.6178 constr: 0.0000 atom: 18 charge: 7.3433 magn: 0.6067 constr: 0.0000 atom: 19 charge: 7.3322 magn: 0.6192 constr: 0.0000 atom: 20 charge: 7.3262 magn: 0.6144 constr: 0.0000 atom: 21 charge: 7.2901 magn: 0.6200 constr: 0.0000 atom: 22 charge: 7.2644 magn: 0.6241 constr: 0.0000 atom: 23 charge: 7.2417 magn: 0.7017 constr: 0.0000 atom: 24 charge: 7.2160 magn: 0.6817 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7212 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7184 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6517 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6449 constr: 0.0000 atom: 29 charge: 7.3429 magn: 0.6114 constr: 0.0000 atom: 30 charge: 7.3432 magn: 0.6189 constr: 0.0000 atom: 31 charge: 7.3301 magn: 0.6035 constr: 0.0000 atom: 32 charge: 7.3306 magn: 0.6211 constr: 0.0000 atom: 33 charge: 7.2500 magn: 0.6225 constr: 0.0000 atom: 34 charge: 7.2839 magn: 0.6373 constr: 0.0000 atom: 35 charge: 7.0665 magn: 0.5955 constr: 0.0000 atom: 36 charge: 7.2457 magn: 0.6791 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7179 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7204 constr: 0.0000 atom: 39 charge: 7.3376 magn: 0.6497 constr: 0.0000 atom: 40 charge: 7.3378 magn: 0.6450 constr: 0.0000 atom: 41 charge: 7.3431 magn: 0.6130 constr: 0.0000 atom: 42 charge: 7.3430 magn: 0.6111 constr: 0.0000 atom: 43 charge: 7.3264 magn: 0.6085 constr: 0.0000 atom: 44 charge: 7.3246 magn: 0.6183 constr: 0.0000 atom: 45 charge: 7.2990 magn: 0.6292 constr: 0.0000 atom: 46 charge: 7.2683 magn: 0.6202 constr: 0.0000 atom: 47 charge: 7.2422 magn: 0.6934 constr: 0.0000 atom: 48 charge: 7.1927 magn: 0.6894 constr: 0.0000 atom: 49 charge: 0.6963 magn: -0.0001 constr: 0.0000 atom: 50 charge: 0.9896 magn: -0.0007 constr: 0.0000 atom: 51 charge: 0.1016 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.2865 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.4575 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.4012 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 13523.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8874 -13.6369 -7.5571 -7.3761 -6.5511 -6.1243 -5.5268 -4.2088 -3.7160 -3.7048 -3.6873 -3.6834 -3.1660 -2.9278 -2.9167 -2.9142 -2.8598 -2.6967 -2.4464 -2.4405 -2.4250 -2.4204 -2.2403 -2.2251 -2.2219 -2.1645 -2.1634 -2.1307 -2.0960 -2.0953 -2.0223 -2.0098 -2.0057 -1.9486 -1.7681 -1.7619 -1.7453 -1.7185 -1.7180 -1.5679 -1.5163 -1.4663 -1.4662 -1.4063 -1.3771 -1.3653 -1.3632 -1.3526 -1.3374 -1.3344 -1.2288 -1.2259 -1.2129 -1.2060 -1.1768 -1.1724 -1.0154 -0.9425 -0.9345 -0.9283 -0.9230 -0.9172 -0.9130 -0.9018 -0.8976 -0.8345 -0.7959 -0.7896 -0.7785 -0.7774 -0.7729 -0.7621 -0.7538 -0.7449 -0.7427 -0.7199 -0.6993 -0.6986 -0.6822 -0.6780 -0.6649 -0.6626 -0.6543 -0.6475 -0.5543 -0.5540 -0.5534 -0.5510 -0.4747 -0.4065 -0.3932 -0.3843 -0.3748 -0.3436 -0.3363 -0.3248 -0.3214 -0.1943 -0.1928 -0.1827 -0.1769 -0.1728 -0.1697 -0.1427 -0.1129 -0.1112 -0.0597 -0.0570 -0.0461 -0.0379 -0.0347 -0.0311 -0.0175 -0.0081 0.0145 0.0240 0.0426 0.0494 0.0545 0.0776 0.0999 0.1092 0.1195 0.1814 0.1833 0.1989 0.2045 0.2135 0.2233 0.2350 0.2541 0.3392 0.3495 0.3531 0.3741 0.3910 0.3923 0.5202 0.5376 0.5636 0.5738 0.5976 0.6096 0.6468 0.6571 0.6578 0.6587 0.6589 0.6887 0.7019 0.7089 0.7241 0.7406 0.7430 0.7446 0.7538 0.7642 0.7906 0.8121 0.8230 0.8558 0.8689 0.8745 0.8837 0.9081 0.9326 0.9363 0.9471 0.9483 0.9665 0.9702 0.9757 0.9786 0.9830 0.9987 1.0205 1.0216 1.0480 1.0519 1.0549 1.0637 1.0780 1.0823 1.0974 1.1278 1.1354 1.1511 1.1584 1.1657 1.1729 1.1749 1.1912 1.2053 1.2274 1.2289 1.2369 1.2437 1.2745 1.3256 1.3428 1.3457 1.3775 1.3930 1.3954 1.3992 1.4025 1.4103 1.4124 1.4174 1.4236 1.4258 1.5030 1.5481 1.5552 1.5711 1.5830 1.5975 1.6086 1.6113 1.6342 1.6704 1.6790 1.7158 1.7223 1.7445 1.7490 1.7562 1.7584 1.7635 1.7723 1.7744 1.8041 1.8088 1.8353 1.8429 1.8626 1.8972 1.9022 1.9068 1.9153 1.9268 1.9322 1.9343 1.9398 1.9451 1.9518 1.9606 2.0240 2.0261 2.0281 2.0359 2.0470 2.0520 2.0621 2.0646 2.0730 2.0794 2.1454 2.3086 2.3134 2.6499 2.6536 2.6752 2.6783 2.7010 2.7235 2.7529 2.8388 3.2420 3.2830 3.2953 3.3104 3.3753 3.4290 3.4666 3.4680 3.4989 3.7880 3.8088 3.8320 4.0350 4.3850 5.0078 5.3202 5.3261 5.3640 5.4039 5.4457 5.6780 5.9574 6.5050 6.6597 6.7745 6.8740 6.9170 6.9622 7.0306 7.0420 7.0432 7.0908 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8874 -13.6369 -7.5593 -7.3755 -6.2401 -6.0667 -5.2105 -5.1507 -4.2644 -3.9099 -3.4561 -3.4439 -3.1738 -2.9695 -2.8240 -2.8109 -2.7869 -2.7367 -2.5400 -2.5364 -2.5021 -2.4762 -2.2523 -2.2437 -2.2076 -2.1122 -2.0968 -2.0433 -2.0271 -1.9096 -1.9027 -1.8939 -1.8699 -1.8429 -1.6976 -1.6526 -1.6463 -1.6168 -1.6109 -1.5736 -1.5629 -1.5483 -1.5313 -1.4546 -1.4243 -1.3441 -1.3297 -1.3226 -1.3121 -1.3072 -1.2946 -1.2885 -1.2561 -1.2218 -1.2138 -1.1979 -1.1817 -1.1731 -1.1334 -1.1240 -1.1126 -1.1039 -1.0455 -1.0365 -1.0238 -0.9507 -0.8740 -0.8712 -0.8236 -0.7916 -0.7743 -0.7455 -0.7429 -0.7372 -0.7322 -0.7287 -0.7185 -0.7089 -0.6914 -0.6579 -0.5666 -0.5462 -0.5083 -0.4994 -0.4689 -0.4506 -0.4277 -0.4225 -0.3715 -0.3607 -0.3358 -0.3329 -0.3308 -0.3242 -0.3047 -0.2962 -0.2817 -0.2698 -0.2331 -0.2017 -0.1870 -0.1280 -0.1012 -0.0846 -0.0682 -0.0612 -0.0524 -0.0429 -0.0389 -0.0277 -0.0079 -0.0057 0.0128 0.0427 0.0709 0.0918 0.0964 0.1168 0.1180 0.1326 0.1727 0.1801 0.1844 0.1873 0.1940 0.1982 0.2291 0.2427 0.2865 0.2972 0.3112 0.3181 0.3360 0.3418 0.3513 0.3587 0.3829 0.3932 0.4036 0.4830 0.4957 0.5133 0.5276 0.5325 0.5437 0.5546 0.5603 0.5696 0.5801 0.5940 0.6036 0.6062 0.6354 0.6477 0.7055 0.7512 0.7606 0.7770 0.7855 0.7955 0.8001 0.8052 0.8090 0.8159 0.8176 0.8256 0.8405 0.8818 0.9408 0.9556 0.9646 0.9680 1.0031 1.0153 1.0197 1.0325 1.0831 1.0886 1.0969 1.1091 1.1233 1.1409 1.1655 1.1776 1.1878 1.2060 1.2161 1.2293 1.2815 1.2880 1.3092 1.3195 1.3228 1.3351 1.3489 1.3557 1.3627 1.3756 1.3791 1.3879 1.4115 1.4197 1.4368 1.4435 1.4532 1.4594 1.4634 1.4796 1.4842 1.5379 1.5485 1.5591 1.5666 1.5728 1.5755 1.5845 1.5895 1.6163 1.6376 1.6414 1.6635 1.6668 1.6732 1.6817 1.7168 1.7366 1.7406 1.7441 1.7474 1.7547 1.7643 1.7712 1.7762 1.7876 1.7947 1.7959 1.8110 1.8244 1.8333 1.8475 1.8526 1.8578 1.8620 1.8657 1.8706 1.8926 1.8952 1.9295 1.9367 1.9408 1.9431 1.9530 1.9837 2.0328 2.0522 2.0623 2.0905 2.1027 2.1573 2.3281 2.3330 2.3757 2.3810 2.5301 2.5341 2.5921 2.6187 2.6378 2.8083 3.0322 3.5647 3.6149 3.7692 3.8087 3.8225 3.9306 4.0910 4.2652 4.7685 4.8644 4.9377 5.1253 5.1354 5.1765 5.3258 5.4097 5.4921 5.6992 5.8486 6.1489 6.2234 6.3247 6.6989 6.8450 6.9070 6.9565 7.0670 7.2018 7.2938 7.3659 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8873 -13.6375 -7.5598 -7.3765 -6.1324 -5.8141 -4.8994 -4.8482 -4.8357 -4.0100 -4.0022 -3.9763 -3.6547 -3.3399 -3.0949 -2.9224 -2.7967 -2.5614 -2.3270 -2.2913 -2.2754 -2.0483 -2.0223 -2.0214 -2.0066 -1.9556 -1.9258 -1.9117 -1.8796 -1.8480 -1.8393 -1.8193 -1.7760 -1.7348 -1.6235 -1.6137 -1.5954 -1.5933 -1.5507 -1.5465 -1.5400 -1.4842 -1.4781 -1.4642 -1.4424 -1.4361 -1.4148 -1.4084 -1.3705 -1.3629 -1.3470 -1.3444 -1.3129 -1.2965 -1.2954 -1.2891 -1.2555 -1.2412 -1.2366 -1.1980 -1.1542 -1.1453 -1.0130 -1.0099 -0.9972 -0.9806 -0.9466 -0.9043 -0.8826 -0.8591 -0.8442 -0.8287 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1.5003 1.5097 1.5174 1.5207 1.5263 1.5441 1.5504 1.5652 1.5727 1.5877 1.6052 1.6295 1.6527 1.6779 1.6888 1.7034 1.7131 1.7535 1.7767 1.7805 1.7946 1.8000 1.8112 1.8129 1.8166 1.8362 1.8432 1.8444 1.8495 1.8584 1.8670 1.8875 1.9005 1.9101 1.9166 1.9275 1.9297 1.9337 1.9347 1.9430 1.9530 1.9538 1.9601 1.9656 1.9692 1.9872 2.0009 2.0405 2.0446 2.0496 2.1103 2.5431 2.5848 2.6370 2.6549 2.7810 3.0948 3.3083 3.3560 3.7350 3.7459 3.9950 4.0561 4.0629 4.0979 4.3402 4.3747 4.4405 4.4673 4.4817 4.6088 4.6146 4.7063 5.2735 5.5351 5.6339 5.6732 5.7095 5.7233 5.8164 6.0755 6.1002 6.1341 6.2847 6.4038 6.5298 6.6199 6.6590 6.7446 6.9760 7.0006 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8874 -13.6375 -7.5578 -7.3771 -6.2342 -6.0635 -5.2116 -5.1532 -4.2682 -3.9138 -3.4541 -3.4410 -3.1849 -2.9520 -2.8264 -2.8115 -2.7827 -2.7434 -2.5396 -2.5356 -2.5052 -2.4711 -2.2520 -2.2448 -2.2056 -2.1093 -2.0986 -2.0461 -2.0320 -1.9110 -1.9011 -1.8927 -1.8752 -1.8362 -1.6959 -1.6528 -1.6465 -1.6158 -1.6104 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0.9681 1.0021 1.0100 1.0166 1.0420 1.0743 1.0886 1.0955 1.1091 1.1199 1.1454 1.1703 1.1781 1.1872 1.2056 1.2187 1.2267 1.2802 1.2854 1.3112 1.3218 1.3260 1.3340 1.3486 1.3578 1.3654 1.3742 1.3786 1.3920 1.4050 1.4169 1.4375 1.4478 1.4535 1.4565 1.4622 1.4790 1.4854 1.5389 1.5477 1.5558 1.5656 1.5711 1.5763 1.5816 1.5917 1.6124 1.6386 1.6470 1.6628 1.6656 1.6726 1.6851 1.7156 1.7354 1.7399 1.7444 1.7465 1.7538 1.7656 1.7707 1.7781 1.7841 1.7940 1.7971 1.8150 1.8254 1.8356 1.8479 1.8508 1.8579 1.8616 1.8656 1.8709 1.8925 1.8931 1.9289 1.9359 1.9411 1.9461 1.9546 1.9823 2.0293 2.0512 2.0600 2.0926 2.1033 2.1579 2.3261 2.3348 2.3759 2.3815 2.5261 2.5369 2.5752 2.6200 2.6426 2.8205 3.0304 3.5722 3.6079 3.7795 3.8038 3.8174 3.8970 4.1069 4.2667 4.7931 4.8486 4.9355 5.1260 5.1346 5.1766 5.2775 5.4370 5.5130 5.6749 5.8705 6.1302 6.2235 6.3123 6.7126 6.8489 6.9119 6.9461 7.0832 7.2120 7.3208 7.3629 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8873 -13.6374 -7.5596 -7.3765 -6.1338 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0.3228 0.3499 0.3653 0.3743 0.3828 0.3871 0.4089 0.4481 0.4916 0.5000 0.5100 0.5241 0.5375 0.5463 0.5694 0.5807 0.6046 0.6109 0.6144 0.6148 0.6174 0.6214 0.6477 0.6727 0.7047 0.7434 0.7745 0.7915 0.8103 0.8206 0.8319 0.8504 0.8518 0.8606 0.8690 0.8719 0.8770 0.8930 0.9184 0.9346 0.9609 0.9757 0.9944 1.0193 1.0308 1.0373 1.0399 1.0619 1.1133 1.1221 1.1270 1.1347 1.1594 1.1729 1.2005 1.2094 1.2233 1.2430 1.2652 1.2678 1.2737 1.2811 1.2830 1.2897 1.2967 1.3247 1.3348 1.3496 1.3829 1.3892 1.4421 1.4431 1.4525 1.4577 1.4703 1.4755 1.4995 1.5142 1.5183 1.5227 1.5314 1.5370 1.5521 1.5619 1.5748 1.5836 1.5876 1.6262 1.6578 1.6854 1.6918 1.7043 1.7187 1.7540 1.7703 1.7792 1.7911 1.8026 1.8074 1.8157 1.8197 1.8365 1.8409 1.8455 1.8539 1.8605 1.8652 1.8808 1.9055 1.9104 1.9175 1.9258 1.9294 1.9334 1.9359 1.9430 1.9509 1.9576 1.9590 1.9682 1.9741 1.9803 1.9991 2.0371 2.0484 2.0537 2.0915 2.5391 2.6075 2.6305 2.6405 2.7892 3.0748 3.3016 3.3430 3.7379 3.7494 3.9758 4.0569 4.0875 4.1351 4.3366 4.3575 4.3982 4.4716 4.5061 4.5969 4.6124 4.7344 5.2711 5.6127 5.6606 5.6769 5.7068 5.7227 5.8261 6.0754 6.1011 6.1335 6.2342 6.4168 6.4809 6.6128 6.6301 6.6762 6.9826 7.0242 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8796 -13.6315 -7.5556 -7.3683 -6.5993 -6.1279 -5.5711 -4.2399 -3.7206 -3.7129 -3.6959 -3.6917 -3.1152 -2.9062 -2.8948 -2.8931 -2.8216 -2.6075 -2.1126 -2.1070 -2.0822 -2.0780 -1.9701 -1.9198 -1.9168 -1.9061 -1.8981 -1.8900 -1.8695 -1.8682 -1.8678 -1.8264 -1.8253 -1.8016 -1.3809 -1.3482 -1.2907 -1.2359 -1.1927 -1.1752 -1.1745 -1.1300 -1.1299 -1.0610 -1.0456 -1.0427 -1.0195 -0.8748 -0.8660 -0.8524 -0.8447 -0.8145 -0.7781 -0.7738 -0.7579 -0.6859 -0.6610 -0.5378 -0.5303 -0.5165 -0.5085 -0.4177 -0.3540 -0.3475 -0.3386 -0.3305 -0.2522 -0.2478 -0.2394 -0.2295 -0.2254 -0.2225 -0.2180 -0.2126 -0.2065 -0.1996 -0.1766 -0.1547 -0.1380 -0.1150 -0.0799 -0.0785 -0.0772 -0.0759 -0.0025 -0.0021 -0.0018 -0.0010 0.0966 0.1117 0.1196 0.1280 0.1377 0.1430 0.1548 0.1593 0.1634 0.3285 0.3327 0.3635 0.3653 0.3886 0.3916 0.4046 0.4535 0.4802 0.4925 0.5059 0.5190 0.5235 0.5335 0.5397 0.5457 0.5791 0.6085 0.6171 0.6357 0.6416 0.6625 0.6777 0.7183 0.7437 0.7602 0.7624 0.7694 0.7832 0.7904 0.8311 0.8364 0.8431 0.8649 0.9422 0.9597 0.9764 0.9849 0.9959 0.9975 1.0036 1.0114 1.0976 1.0999 1.1731 1.2426 1.2484 1.3116 1.3227 1.3345 1.3366 1.3580 1.3672 1.3729 1.3738 1.3739 1.3748 1.4085 1.4156 1.4308 1.4314 1.4341 1.4508 1.4548 1.4640 1.5012 1.5209 1.5324 1.5385 1.5434 1.5476 1.5539 1.5736 1.5923 1.6213 1.6253 1.6475 1.6527 1.6735 1.6753 1.6791 1.6861 1.6874 1.7155 1.7233 1.7338 1.7478 1.7646 1.7719 1.7763 1.7789 1.7930 1.7979 1.8097 1.8296 1.8402 1.8605 1.8748 1.8794 1.8833 1.8898 1.9319 1.9456 1.9534 1.9777 1.9866 2.0234 2.0294 2.0835 2.1203 2.1305 2.1343 2.1393 2.1472 2.1488 2.1506 2.1561 2.1663 2.1687 2.1756 2.2233 2.2301 2.2407 2.2865 2.3151 2.3465 2.4248 2.4766 2.4832 2.5027 2.5268 2.5284 2.5311 2.5377 2.5448 2.5557 2.5569 2.5579 2.5627 2.5689 2.5826 2.5884 2.6038 2.6048 2.6574 2.6799 2.6804 2.6889 2.6921 2.6982 2.7197 2.7654 2.7932 2.8126 2.8158 2.8321 2.8344 2.8412 2.8444 2.8458 2.8468 2.9630 3.0099 3.0354 3.0590 3.1144 3.1504 3.2256 3.2379 3.2439 3.2854 3.4672 3.6862 3.7055 3.7178 3.7780 3.9259 3.9330 3.9401 3.9502 4.2166 4.2366 4.2566 4.3479 4.4435 5.0142 5.3482 5.3591 5.6016 5.6529 5.6849 5.8623 5.9874 6.4833 6.7688 6.8699 6.9531 6.9965 7.0185 7.0656 7.1992 7.2236 7.2380 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8795 -13.6316 -7.5579 -7.3676 -6.2745 -6.0811 -5.2553 -5.1939 -4.2969 -3.9342 -3.4460 -3.4362 -3.1424 -2.9218 -2.7391 -2.7274 -2.7187 -2.6593 -2.4210 -2.3331 -2.3253 -2.3057 -1.9356 -1.9314 -1.9047 -1.8932 -1.8698 -1.7666 -1.6954 -1.6795 -1.6577 -1.6366 -1.5129 -1.4947 -1.3338 -1.2344 -1.2205 -1.2089 -1.1965 -1.1738 -1.1094 -1.0848 -1.0630 -1.0570 -1.0475 -1.0289 -0.9879 -0.8745 -0.8551 -0.8095 -0.8038 -0.7934 -0.7688 -0.7627 -0.7584 -0.7510 -0.7404 -0.7190 -0.6843 -0.6790 -0.6576 -0.6420 -0.5840 -0.5731 -0.4751 -0.4545 -0.3636 -0.3411 -0.3264 -0.3229 -0.3036 -0.2745 -0.2686 -0.2435 -0.2292 -0.2170 -0.2120 -0.2080 -0.1753 -0.1065 -0.0034 0.0261 0.0321 0.0474 0.0678 0.0714 0.0886 0.1061 0.1462 0.1550 0.1614 0.1789 0.1921 0.1959 0.2033 0.2113 0.2787 0.2868 0.3142 0.3342 0.4409 0.4553 0.4655 0.4718 0.4776 0.4897 0.4974 0.5095 0.5245 0.5350 0.5515 0.5544 0.5702 0.6121 0.6336 0.6536 0.6595 0.6646 0.7143 0.7224 0.7495 0.7569 0.7588 0.7650 0.7849 0.8043 0.8113 0.8327 0.8507 0.8621 0.9325 0.9572 0.9655 0.9807 0.9903 0.9972 1.0222 1.0428 1.0968 1.1043 1.1092 1.1301 1.1477 1.1558 1.1687 1.1783 1.2016 1.2048 1.2128 1.2192 1.2331 1.2495 1.2762 1.2879 1.2946 1.3430 1.3607 1.3738 1.3778 1.3873 1.3966 1.4258 1.4284 1.4427 1.4517 1.4638 1.5020 1.5279 1.5427 1.5566 1.5694 1.5745 1.5880 1.6026 1.6273 1.6466 1.6715 1.7077 1.7161 1.7268 1.7309 1.7572 1.7844 1.8063 1.8315 1.8342 1.8452 1.8605 1.8740 1.8944 1.9022 1.9244 1.9467 1.9738 1.9851 2.0203 2.0239 2.0260 2.0398 2.0593 2.0686 2.0846 2.0975 2.1222 2.1277 2.1481 2.1514 2.1624 2.1907 2.1984 2.2109 2.2161 2.2192 2.2273 2.2346 2.2365 2.2570 2.2818 2.3062 2.3371 2.3655 2.3712 2.3780 2.3837 2.3939 2.4111 2.4160 2.4258 2.4349 2.4417 2.4446 2.4573 2.4661 2.4738 2.4822 2.5018 2.5297 2.5393 2.5518 2.5733 2.5834 2.5920 2.5997 2.6055 2.6105 2.6141 2.6265 2.6500 2.6566 2.6883 2.6942 2.7040 2.7152 2.7702 2.8174 2.8379 2.8488 2.8862 2.9349 2.9406 2.9574 2.9706 2.9759 3.0641 3.0781 3.0984 3.1480 3.1904 3.3001 3.4955 3.8347 3.8957 3.9897 4.1502 4.1643 4.2105 4.3635 4.6328 4.9372 5.0321 5.1000 5.3884 5.4408 5.4662 5.4772 5.6004 5.6571 5.8600 6.0683 6.2061 6.3223 6.3570 6.8331 6.8970 7.0000 7.0397 7.1805 7.2882 7.3506 7.3668 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8794 -13.6321 -7.5585 -7.3687 -6.1336 -5.8583 -4.9396 -4.8863 -4.8728 -4.0258 -4.0186 -3.9860 -3.6640 -3.2893 -3.0324 -2.8714 -2.7155 -2.3789 -2.2004 -2.1219 -2.1060 -1.7114 -1.7087 -1.6971 -1.6930 -1.6751 -1.6399 -1.6163 -1.6046 -1.5780 -1.5690 -1.5095 -1.4721 -1.4403 -1.2182 -1.2134 -1.1982 -1.1776 -1.1671 -1.1636 -1.1251 -1.0954 -1.0618 -1.0205 -1.0048 -0.9843 -0.9652 -0.9557 -0.9458 -0.9452 -0.9354 -0.9120 -0.8209 -0.8198 -0.8072 -0.7818 -0.7686 -0.7565 -0.7527 -0.6833 -0.6571 -0.6292 -0.6254 -0.6188 -0.5716 -0.5672 -0.5354 -0.4761 -0.4259 -0.4245 -0.3075 -0.2995 -0.2860 -0.2623 -0.2578 -0.2465 -0.2100 -0.2060 -0.1499 -0.1309 -0.1163 -0.0671 -0.0621 -0.0491 -0.0307 0.0072 0.0913 0.0983 0.1345 0.1399 0.1766 0.1854 0.2378 0.2384 0.2821 0.3321 0.3572 0.3729 0.3862 0.3990 0.4186 0.4202 0.4283 0.4353 0.4704 0.5162 0.5201 0.5285 0.5359 0.5557 0.5592 0.5683 0.5758 0.5814 0.6155 0.6339 0.6779 0.7357 0.7531 0.7608 0.7671 0.7865 0.8098 0.8160 0.8317 0.8425 0.8506 0.8620 0.8684 0.8718 0.9344 0.9383 0.9710 0.9755 0.9778 1.0030 1.0114 1.0161 1.0210 1.0275 1.0548 1.0952 1.1281 1.1372 1.1409 1.1546 1.1574 1.1707 1.1775 1.1903 1.1928 1.2149 1.2369 1.2705 1.2766 1.2813 1.2924 1.2983 1.3927 1.3943 1.4246 1.4326 1.4374 1.4722 1.4822 1.4841 1.4944 1.5001 1.5022 1.5345 1.5349 1.5782 1.5989 1.6049 1.6103 1.6204 1.6486 1.6661 1.6809 1.6848 1.6877 1.7373 1.7437 1.7482 1.7607 1.7632 1.7830 1.8382 1.8757 1.8870 1.8972 1.9028 1.9112 1.9339 1.9423 1.9463 1.9622 1.9657 1.9715 1.9941 2.0094 2.0313 2.0638 2.0755 2.0800 2.1035 2.1168 2.1299 2.1610 2.1704 2.1826 2.1839 2.1928 2.1947 2.2192 2.2275 2.2381 2.2404 2.2628 2.2774 2.2909 2.3198 2.3268 2.3486 2.3913 2.4144 2.4321 2.4553 2.4743 2.4997 2.5069 2.5170 2.5245 2.5338 2.5450 2.5557 2.5565 2.5606 2.5706 2.5777 2.5982 2.6372 2.6449 2.6609 2.6648 2.6773 2.6822 2.6836 2.6964 2.7033 2.7081 2.7184 2.7295 2.7349 2.7499 2.7658 2.7698 2.8159 2.8214 2.8422 3.0521 3.0774 3.1572 3.1770 3.2163 3.4628 3.7505 3.7945 4.1851 4.2038 4.2823 4.3475 4.4567 4.4824 4.6248 4.6896 4.6942 4.7209 4.7248 4.8650 4.8781 4.9238 5.3425 5.6700 5.7770 5.9097 5.9525 5.9590 6.0151 6.2037 6.3531 6.3664 6.3746 6.4641 6.6382 6.6833 6.8284 6.9124 7.1517 7.1853 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8795 -13.6322 -7.5564 -7.3693 -6.2698 -6.0761 -5.2564 -5.1965 -4.3007 -3.9382 -3.4444 -3.4330 -3.1559 -2.9011 -2.7427 -2.7279 -2.7129 -2.6677 -2.4198 -2.3313 -2.3255 -2.3051 -1.9353 -1.9323 -1.9003 -1.8938 -1.8747 -1.7736 -1.6955 -1.6809 -1.6522 -1.6340 -1.5120 -1.4957 -1.3327 -1.2324 -1.2217 -1.2068 -1.1940 -1.1770 -1.1103 -1.0844 -1.0628 -1.0577 -1.0437 -1.0302 -0.9881 -0.8745 -0.8552 -0.8134 -0.8054 -0.7938 -0.7702 -0.7613 -0.7579 -0.7476 -0.7358 -0.7217 -0.6822 -0.6794 -0.6554 -0.6450 -0.5908 -0.5731 -0.4764 -0.4543 -0.3617 -0.3414 -0.3353 -0.3201 -0.3019 -0.2744 -0.2673 -0.2444 -0.2282 -0.2179 -0.2153 -0.2078 -0.1755 -0.1052 -0.0007 0.0264 0.0324 0.0470 0.0663 0.0725 0.0869 0.1075 0.1439 0.1518 0.1612 0.1801 0.1933 0.2010 0.2065 0.2119 0.2809 0.2865 0.3136 0.3337 0.4317 0.4559 0.4644 0.4717 0.4807 0.4867 0.4984 0.5033 0.5339 0.5396 0.5497 0.5531 0.5746 0.6072 0.6319 0.6503 0.6541 0.6645 0.7159 0.7257 0.7534 0.7578 0.7586 0.7653 0.7881 0.7981 0.8163 0.8331 0.8429 0.8592 0.9357 0.9559 0.9666 0.9778 0.9856 1.0010 1.0208 1.0428 1.0938 1.1080 1.1133 1.1301 1.1434 1.1597 1.1723 1.1809 1.1984 1.2044 1.2100 1.2214 1.2284 1.2500 1.2739 1.2837 1.2968 1.3514 1.3601 1.3717 1.3758 1.3891 1.3965 1.4242 1.4279 1.4351 1.4531 1.4584 1.5088 1.5282 1.5344 1.5560 1.5704 1.5737 1.5840 1.6072 1.6334 1.6478 1.6598 1.7072 1.7148 1.7289 1.7382 1.7508 1.7834 1.8091 1.8315 1.8326 1.8441 1.8571 1.8757 1.8940 1.9042 1.9288 1.9492 1.9731 1.9866 2.0150 2.0248 2.0264 2.0394 2.0556 2.0715 2.0857 2.1013 2.1203 2.1270 2.1462 2.1525 2.1658 2.1883 2.2030 2.2101 2.2145 2.2191 2.2270 2.2321 2.2365 2.2598 2.2828 2.3027 2.3388 2.3663 2.3714 2.3779 2.3837 2.3954 2.4104 2.4127 2.4254 2.4349 2.4404 2.4465 2.4589 2.4640 2.4716 2.4868 2.5024 2.5300 2.5367 2.5574 2.5742 2.5842 2.5911 2.5986 2.6059 2.6101 2.6144 2.6249 2.6500 2.6539 2.6874 2.6944 2.7052 2.7166 2.7599 2.8241 2.8366 2.8466 2.8877 2.9305 2.9415 2.9585 2.9687 2.9793 3.0592 3.0781 3.0917 3.1471 3.1958 3.3121 3.4944 3.8431 3.8893 3.9911 4.1231 4.1649 4.2060 4.3803 4.6314 4.9647 5.0288 5.0816 5.3892 5.4171 5.4629 5.4767 5.6002 5.7007 5.8339 6.0791 6.2002 6.3038 6.3569 6.8371 6.9062 6.9930 7.0440 7.1857 7.2761 7.3586 7.4217 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8794 -13.6321 -7.5583 -7.3686 -6.1352 -5.8561 -4.9375 -4.8909 -4.8706 -4.0405 -4.0114 -3.9834 -3.6565 -3.2819 -3.0683 -2.8567 -2.6903 -2.3905 -2.2049 -2.1178 -2.1142 -1.7105 -1.7037 -1.6949 -1.6914 -1.6727 -1.6388 -1.6161 -1.6113 -1.5825 -1.5706 -1.5104 -1.4719 -1.4399 -1.2230 -1.2083 -1.1974 -1.1777 -1.1705 -1.1637 -1.1015 -1.0854 -1.0630 -1.0267 -1.0089 -0.9824 -0.9769 -0.9508 -0.9463 -0.9454 -0.9320 -0.9146 -0.8248 -0.8184 -0.8110 -0.7925 -0.7660 -0.7530 -0.7519 -0.6951 -0.6541 -0.6285 -0.6250 -0.6172 -0.5713 -0.5657 -0.5239 -0.4766 -0.4396 -0.4165 -0.3155 -0.3094 -0.2845 -0.2622 -0.2563 -0.2253 -0.2100 -0.2080 -0.1508 -0.1320 -0.1110 -0.0694 -0.0586 -0.0519 -0.0266 -0.0109 0.0917 0.0969 0.1310 0.1409 0.1802 0.1823 0.2378 0.2391 0.2877 0.3329 0.3521 0.3769 0.3872 0.4022 0.4166 0.4198 0.4290 0.4369 0.4676 0.5062 0.5226 0.5311 0.5421 0.5552 0.5606 0.5678 0.5789 0.5847 0.6072 0.6383 0.6728 0.7288 0.7470 0.7605 0.7660 0.7802 0.7995 0.8104 0.8341 0.8449 0.8512 0.8633 0.8746 0.9011 0.9309 0.9627 0.9715 0.9759 0.9865 0.9999 1.0089 1.0138 1.0210 1.0333 1.0567 1.0913 1.1303 1.1333 1.1405 1.1479 1.1538 1.1724 1.1826 1.1927 1.1963 1.2050 1.2354 1.2627 1.2771 1.2793 1.2897 1.3063 1.3790 1.4080 1.4229 1.4320 1.4359 1.4688 1.4817 1.4881 1.4899 1.4932 1.5208 1.5334 1.5374 1.5712 1.5953 1.6027 1.6117 1.6225 1.6584 1.6638 1.6770 1.6833 1.6908 1.7275 1.7414 1.7554 1.7635 1.7678 1.7763 1.8330 1.8749 1.8902 1.8956 1.9013 1.9135 1.9212 1.9424 1.9514 1.9563 1.9637 1.9854 1.9919 2.0019 2.0357 2.0634 2.0753 2.0817 2.1080 2.1225 2.1421 2.1565 2.1769 2.1799 2.1838 2.1888 2.1937 2.2027 2.2290 2.2381 2.2448 2.2625 2.2768 2.2872 2.3162 2.3311 2.3476 2.4041 2.4114 2.4320 2.4471 2.4833 2.4933 2.5060 2.5203 2.5279 2.5307 2.5484 2.5545 2.5571 2.5591 2.5693 2.5799 2.5968 2.6415 2.6476 2.6540 2.6668 2.6736 2.6812 2.6873 2.6940 2.7011 2.7111 2.7165 2.7276 2.7412 2.7462 2.7625 2.7753 2.8135 2.8213 2.8289 3.0526 3.0778 3.1699 3.1755 3.2162 3.4394 3.7445 3.7833 4.1893 4.2051 4.2693 4.3892 4.4673 4.4764 4.6075 4.6723 4.6952 4.7124 4.7347 4.8482 4.8816 4.9637 5.3391 5.7482 5.8038 5.9121 5.9404 5.9541 6.0324 6.2161 6.3140 6.3636 6.3740 6.4690 6.5515 6.6768 6.8243 6.8434 7.1486 7.1901 the Fermi energy is 2.4922 ev ! total energy = -4875.90425187 Ry Harris-Foulkes estimate = -4875.90425187 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -71104.35781187 Ry hartree contribution = 36091.98948549 Ry xc contribution = -2022.23990698 Ry ewald contribution = 32161.02770479 Ry Dispersion Correction = -2.26236746 Ry smearing contrib. (-TS) = -0.06135584 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell convergence has been achieved in 47 iterations negative rho (up, down): 6.363E-04 4.967E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004246 0.00038104 0.00792748 atom 2 type 1 force = -0.00017517 -0.00003697 0.00790632 atom 3 type 1 force = -0.00011569 0.00003429 0.00587983 atom 4 type 1 force = 0.00022500 0.00008634 0.00713504 atom 5 type 1 force = 0.00474025 0.00014294 -0.01857055 atom 6 type 1 force = 0.00239142 -0.00061440 -0.01722466 atom 7 type 1 force = -0.00123964 0.00042933 0.00167720 atom 8 type 1 force = 0.00099045 0.00057978 0.00072436 atom 9 type 1 force = -0.00059377 -0.00079542 0.00020557 atom 10 type 1 force = -0.00128377 0.00217014 -0.00081158 atom 11 type 1 force = 0.00210275 0.00130484 0.00219661 atom 12 type 1 force = -0.00018334 -0.00027824 0.00344768 atom 13 type 1 force = 0.00001285 -0.00018719 0.00793519 atom 14 type 1 force = 0.00029565 -0.00004081 0.00787516 atom 15 type 1 force = 0.00000893 -0.00003871 0.00651152 atom 16 type 1 force = 0.00030945 -0.00001514 0.00602435 atom 17 type 1 force = 0.00185595 -0.00007838 -0.01661871 atom 18 type 1 force = 0.00437571 0.00197947 -0.01656549 atom 19 type 1 force = -0.00099383 -0.00282034 -0.00326668 atom 20 type 1 force = -0.00066073 0.00182561 0.00007137 atom 21 type 1 force = -0.00007325 -0.00037447 -0.00050384 atom 22 type 1 force = -0.00040668 0.00094069 0.00037860 atom 23 type 1 force = 0.00084453 0.00123918 0.00073422 atom 24 type 1 force = -0.00061817 -0.00001430 0.00299276 atom 25 type 1 force = 0.00002465 -0.00011181 0.00783998 atom 26 type 1 force = 0.00041712 -0.00007891 0.00788592 atom 27 type 1 force = 0.00042252 0.00026221 0.00591656 atom 28 type 1 force = -0.00001285 0.00007750 0.00609352 atom 29 type 1 force = 0.00212107 -0.00015501 -0.01522574 atom 30 type 1 force = 0.00306238 0.00206850 -0.01732556 atom 31 type 1 force = 0.00240508 0.00213979 -0.00083160 atom 32 type 1 force = -0.00015230 0.00246789 -0.00253949 atom 33 type 1 force = -0.00092602 -0.00135240 0.00085386 atom 34 type 1 force = -0.00090275 0.00071237 -0.00025787 atom 35 type 1 force = -0.00359853 -0.00080395 0.00555426 atom 36 type 1 force = -0.00163696 0.00195930 0.00120705 atom 37 type 1 force = -0.00001111 0.00025452 0.00786751 atom 38 type 1 force = -0.00006313 -0.00004246 0.00781707 atom 39 type 1 force = 0.00019203 -0.00011234 0.00601131 atom 40 type 1 force = -0.00007792 -0.00007134 0.00615442 atom 41 type 1 force = 0.00435212 0.00111561 -0.01645859 atom 42 type 1 force = 0.00322967 -0.00046448 -0.01558834 atom 43 type 1 force = -0.00048730 -0.00157800 0.00063618 atom 44 type 1 force = -0.00272031 0.00040244 0.00084289 atom 45 type 1 force = 0.00016003 0.00000952 -0.00135426 atom 46 type 1 force = -0.00123227 -0.00033391 -0.00113434 atom 47 type 1 force = -0.00260179 0.00109962 0.00000600 atom 48 type 1 force = -0.00222214 -0.00318277 0.00334002 atom 49 type 2 force = 0.00899275 0.00448464 0.00183477 atom 50 type 2 force = -0.00669011 0.00559088 -0.00197088 atom 51 type 3 force = -0.00574815 -0.01101529 0.00569480 atom 52 type 3 force = 0.00191327 -0.00280849 -0.00143232 atom 53 type 3 force = 0.00019598 -0.00292177 0.00175801 atom 54 type 3 force = -0.01017145 -0.00343116 0.00074309 Total force = 0.026792 Total SCF correction = 0.000106 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.363E-04 4.967E-04 total stress (Ry/bohr**3) (kbar) P= -24.92 -0.00022950 -0.00000061 -0.00002905 -33.76 -0.09 -4.27 -0.00000061 -0.00023552 -0.00001081 -0.09 -34.65 -1.59 -0.00002905 -0.00001081 -0.00004323 -4.27 -1.59 -6.36 number of scf cycles = 21 number of bfgs steps = 20 energy old = -4875.9031719725 Ry energy new = -4875.9042518736 Ry CASE: energy _new < energy _old new trust radius = 0.0717044251 bohr new conv_thr = 0.0000000011 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.800590558 3.519898480 5.189690159 Ni 3.542360776 1.768401869 5.205138567 Ni 3.551302945 3.529439895 6.917854103 Ni 1.828944179 1.765376018 6.930696586 Ni 1.765363392 3.556754027 8.595085382 Ni 3.570586740 1.757265603 8.691310997 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.792631957 7.054858210 5.209101054 Ni 3.539265188 5.281132851 5.194684657 Ni 3.562530077 7.069876495 6.929120116 Ni 1.815479510 5.293716593 6.899681166 Ni 1.798079948 7.032300423 8.601511824 Ni 3.588163871 5.293975114 8.577657226 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.293969357 3.517027628 5.204927107 Ni 7.064873244 1.761870268 5.199956542 Ni 7.121803145 3.533371405 6.862016295 Ni 5.318829021 1.757413433 6.906675163 Ni 5.411025808 3.581919971 8.451484833 Ni 7.091256607 1.768973716 8.579986212 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.295366181 7.052014278 5.189072692 Ni 7.068781568 5.291961409 5.190493141 Ni 7.082316709 7.058010740 6.899719562 Ni 5.319624228 5.322367298 6.871856920 Ni 5.352545315 7.034705009 8.590054593 Ni 7.090743454 5.316638841 8.561170951 N 4.116552511 2.494494575 10.512068556 N 3.064695297 3.214586853 11.188856043 H 4.850887370 3.220506729 10.283564909 H 4.567753465 1.785282814 11.107891324 H 3.385073847 3.519780596 12.113220977 H 2.271137140 2.580440744 11.280671511 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001079 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001079 negative rho (up, down): 6.673E-04 5.028E-04 total cpu time spent up to now is 13556.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.6 negative rho (up, down): 8.518E-04 6.764E-04 total cpu time spent up to now is 13577.7 secs total energy = -4875.90327809 Ry Harris-Foulkes estimate = -4875.90527785 Ry estimated scf accuracy < 0.00639632 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 7.2 negative rho (up, down): 8.122E-04 6.788E-04 total cpu time spent up to now is 13593.4 secs total energy = -4875.87602639 Ry Harris-Foulkes estimate = -4875.93123634 Ry estimated scf accuracy < 5.45390286 Ry total magnetization = 29.59 Bohr mag/cell absolute magnetization = 34.36 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 8.6 negative rho (up, down): 7.930E-04 6.523E-04 total cpu time spent up to now is 13610.0 secs total energy = -4875.89993717 Ry Harris-Foulkes estimate = -4875.90992054 Ry estimated scf accuracy < 0.78319812 Ry total magnetization = 29.79 Bohr mag/cell absolute magnetization = 34.58 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 4.2 negative rho (up, down): 7.854E-04 6.388E-04 total cpu time spent up to now is 13621.6 secs total energy = -4875.90454856 Ry Harris-Foulkes estimate = -4875.90557535 Ry estimated scf accuracy < 0.03110069 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.0 negative rho (up, down): 7.610E-04 6.113E-04 total cpu time spent up to now is 13628.8 secs total energy = -4875.90504208 Ry Harris-Foulkes estimate = -4875.90513587 Ry estimated scf accuracy < 0.00123493 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 1.0 negative rho (up, down): 7.034E-04 5.525E-04 total cpu time spent up to now is 13636.0 secs total energy = -4875.90504336 Ry Harris-Foulkes estimate = -4875.90518172 Ry estimated scf accuracy < 0.00224077 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 2.0 negative rho (up, down): 6.865E-04 5.357E-04 total cpu time spent up to now is 13643.8 secs total energy = -4875.90508993 Ry Harris-Foulkes estimate = -4875.90515069 Ry estimated scf accuracy < 0.00079996 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 1.0 negative rho (up, down): 6.700E-04 5.207E-04 total cpu time spent up to now is 13651.1 secs total energy = -4875.90511561 Ry Harris-Foulkes estimate = -4875.90515087 Ry estimated scf accuracy < 0.00065277 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 negative rho (up, down): 6.578E-04 5.113E-04 total cpu time spent up to now is 13658.2 secs total energy = -4875.90512986 Ry Harris-Foulkes estimate = -4875.90516216 Ry estimated scf accuracy < 0.00063656 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 negative rho (up, down): 6.525E-04 5.069E-04 total cpu time spent up to now is 13665.3 secs total energy = -4875.90514631 Ry Harris-Foulkes estimate = -4875.90515607 Ry estimated scf accuracy < 0.00015099 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 1.0 negative rho (up, down): 6.481E-04 5.039E-04 total cpu time spent up to now is 13672.4 secs total energy = -4875.90515229 Ry Harris-Foulkes estimate = -4875.90515607 Ry estimated scf accuracy < 0.00006049 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.1 negative rho (up, down): 6.457E-04 5.018E-04 total cpu time spent up to now is 13679.6 secs total energy = -4875.90514194 Ry Harris-Foulkes estimate = -4875.90516800 Ry estimated scf accuracy < 0.00153776 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.440E-04 5.006E-04 total cpu time spent up to now is 13686.7 secs total energy = -4875.90514872 Ry Harris-Foulkes estimate = -4875.90516413 Ry estimated scf accuracy < 0.00145638 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.425E-04 4.997E-04 total cpu time spent up to now is 13693.9 secs total energy = -4875.90515302 Ry Harris-Foulkes estimate = -4875.90516173 Ry estimated scf accuracy < 0.00039819 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.408E-04 4.993E-04 total cpu time spent up to now is 13701.0 secs total energy = -4875.90515806 Ry Harris-Foulkes estimate = -4875.90515877 Ry estimated scf accuracy < 0.00002077 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.398E-04 4.992E-04 total cpu time spent up to now is 13708.2 secs total energy = -4875.90515792 Ry Harris-Foulkes estimate = -4875.90516012 Ry estimated scf accuracy < 0.00004916 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.21E-09, avg # of iterations = 1.0 negative rho (up, down): 6.392E-04 4.990E-04 total cpu time spent up to now is 13715.3 secs total energy = -4875.90515905 Ry Harris-Foulkes estimate = -4875.90515927 Ry estimated scf accuracy < 0.00000324 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 1.8 negative rho (up, down): 6.387E-04 4.990E-04 total cpu time spent up to now is 13723.1 secs total energy = -4875.90515908 Ry Harris-Foulkes estimate = -4875.90515947 Ry estimated scf accuracy < 0.00000630 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 2.0 negative rho (up, down): 6.384E-04 4.990E-04 total cpu time spent up to now is 13731.2 secs total energy = -4875.90515916 Ry Harris-Foulkes estimate = -4875.90515947 Ry estimated scf accuracy < 0.00000595 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.989E-04 total cpu time spent up to now is 13738.4 secs total energy = -4875.90515930 Ry Harris-Foulkes estimate = -4875.90515941 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.989E-04 total cpu time spent up to now is 13745.5 secs total energy = -4875.90515929 Ry Harris-Foulkes estimate = -4875.90515944 Ry estimated scf accuracy < 0.00000233 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 1.6 negative rho (up, down): 6.379E-04 4.987E-04 total cpu time spent up to now is 13753.2 secs total energy = -4875.90515931 Ry Harris-Foulkes estimate = -4875.90515941 Ry estimated scf accuracy < 0.00000311 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 4.987E-04 total cpu time spent up to now is 13760.3 secs total energy = -4875.90515929 Ry Harris-Foulkes estimate = -4875.90515945 Ry estimated scf accuracy < 0.00001695 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 4.986E-04 total cpu time spent up to now is 13767.4 secs total energy = -4875.90515932 Ry Harris-Foulkes estimate = -4875.90515943 Ry estimated scf accuracy < 0.00000536 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.985E-04 total cpu time spent up to now is 13774.5 secs total energy = -4875.90515936 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.986E-04 total cpu time spent up to now is 13781.5 secs total energy = -4875.90515936 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.25E-11, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.985E-04 total cpu time spent up to now is 13788.6 secs total energy = -4875.90515937 Ry Harris-Foulkes estimate = -4875.90515938 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.984E-04 total cpu time spent up to now is 13796.0 secs total energy = -4875.90515938 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.984E-04 total cpu time spent up to now is 13803.1 secs total energy = -4875.90515938 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.983E-04 total cpu time spent up to now is 13810.2 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-12, avg # of iterations = 2.0 negative rho (up, down): 6.376E-04 4.983E-04 total cpu time spent up to now is 13818.1 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.982E-04 total cpu time spent up to now is 13825.2 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.982E-04 total cpu time spent up to now is 13832.4 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.982E-04 total cpu time spent up to now is 13839.4 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.982E-04 total cpu time spent up to now is 13846.6 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.982E-04 total cpu time spent up to now is 13853.8 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.982E-04 total cpu time spent up to now is 13860.9 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.27E-12, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.981E-04 total cpu time spent up to now is 13868.0 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515940 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.27E-12, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.981E-04 total cpu time spent up to now is 13875.1 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515940 Ry estimated scf accuracy < 8.0E-09 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.27E-12, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.981E-04 total cpu time spent up to now is 13882.4 secs total energy = -4875.90515940 Ry Harris-Foulkes estimate = -4875.90515939 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-13, avg # of iterations = 1.2 negative rho (up, down): 6.377E-04 4.981E-04 total cpu time spent up to now is 13889.5 secs total energy = -4875.90515940 Ry Harris-Foulkes estimate = -4875.90515940 Ry estimated scf accuracy < 6.1E-09 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.981E-04 total cpu time spent up to now is 13896.6 secs total energy = -4875.90515940 Ry Harris-Foulkes estimate = -4875.90515940 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.981E-04 total cpu time spent up to now is 13903.7 secs total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515940 Ry estimated scf accuracy < 9.6E-09 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.981E-04 total cpu time spent up to now is 13910.9 secs total energy = -4875.90515940 Ry Harris-Foulkes estimate = -4875.90515940 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.981E-04 total cpu time spent up to now is 13917.9 secs total energy = -4875.90515940 Ry Harris-Foulkes estimate = -4875.90515940 Ry estimated scf accuracy < 5.7E-09 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.981E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7180 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6511 constr: 0.0000 atom: 4 charge: 7.3376 magn: 0.6529 constr: 0.0000 atom: 5 charge: 7.3437 magn: 0.6117 constr: 0.0000 atom: 6 charge: 7.3433 magn: 0.6203 constr: 0.0000 atom: 7 charge: 7.3233 magn: 0.6070 constr: 0.0000 atom: 8 charge: 7.3297 magn: 0.6166 constr: 0.0000 atom: 9 charge: 7.2620 magn: 0.6413 constr: 0.0000 atom: 10 charge: 7.2757 magn: 0.6249 constr: 0.0000 atom: 11 charge: 7.0268 magn: 0.6760 constr: 0.0000 atom: 12 charge: 7.2094 magn: 0.5916 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7175 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7161 constr: 0.0000 atom: 15 charge: 7.3375 magn: 0.6501 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6454 constr: 0.0000 atom: 17 charge: 7.3432 magn: 0.6183 constr: 0.0000 atom: 18 charge: 7.3433 magn: 0.6074 constr: 0.0000 atom: 19 charge: 7.3313 magn: 0.6195 constr: 0.0000 atom: 20 charge: 7.3256 magn: 0.6152 constr: 0.0000 atom: 21 charge: 7.2915 magn: 0.6209 constr: 0.0000 atom: 22 charge: 7.2678 magn: 0.6251 constr: 0.0000 atom: 23 charge: 7.2541 magn: 0.7039 constr: 0.0000 atom: 24 charge: 7.2292 magn: 0.6832 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7213 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7185 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6518 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6452 constr: 0.0000 atom: 29 charge: 7.3429 magn: 0.6119 constr: 0.0000 atom: 30 charge: 7.3431 magn: 0.6194 constr: 0.0000 atom: 31 charge: 7.3306 magn: 0.6041 constr: 0.0000 atom: 32 charge: 7.3295 magn: 0.6212 constr: 0.0000 atom: 33 charge: 7.2482 magn: 0.6221 constr: 0.0000 atom: 34 charge: 7.2853 magn: 0.6380 constr: 0.0000 atom: 35 charge: 7.0688 magn: 0.5959 constr: 0.0000 atom: 36 charge: 7.2536 magn: 0.6798 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7180 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7204 constr: 0.0000 atom: 39 charge: 7.3376 magn: 0.6501 constr: 0.0000 atom: 40 charge: 7.3378 magn: 0.6453 constr: 0.0000 atom: 41 charge: 7.3431 magn: 0.6137 constr: 0.0000 atom: 42 charge: 7.3430 magn: 0.6115 constr: 0.0000 atom: 43 charge: 7.3257 magn: 0.6084 constr: 0.0000 atom: 44 charge: 7.3243 magn: 0.6188 constr: 0.0000 atom: 45 charge: 7.3007 magn: 0.6297 constr: 0.0000 atom: 46 charge: 7.2695 magn: 0.6207 constr: 0.0000 atom: 47 charge: 7.2497 magn: 0.6948 constr: 0.0000 atom: 48 charge: 7.2020 magn: 0.6910 constr: 0.0000 atom: 49 charge: 0.6748 magn: -0.0002 constr: 0.0000 atom: 50 charge: 0.9692 magn: -0.0008 constr: 0.0000 atom: 51 charge: 0.0923 magn: -0.0007 constr: 0.0000 atom: 52 charge: 0.2851 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.4400 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.3936 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 13925.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8493 -13.6246 -7.5167 -7.3415 -6.5527 -6.1707 -5.5310 -4.2111 -3.7123 -3.7051 -3.6889 -3.6838 -3.1271 -2.9290 -2.9175 -2.9156 -2.8562 -2.6829 -2.4471 -2.4402 -2.4251 -2.4197 -2.2402 -2.2241 -2.2227 -2.1645 -2.1635 -2.1351 -2.0999 -2.0992 -2.0250 -2.0134 -2.0080 -1.9480 -1.7685 -1.7619 -1.7483 -1.7197 -1.7192 -1.5653 -1.5116 -1.4709 -1.4709 -1.4079 -1.3795 -1.3679 -1.3653 -1.3512 -1.3385 -1.3349 -1.2313 -1.2275 -1.2154 -1.2064 -1.1806 -1.1725 -1.0189 -0.9435 -0.9333 -0.9301 -0.9240 -0.9196 -0.9155 -0.9044 -0.8994 -0.8381 -0.7980 -0.7905 -0.7809 -0.7793 -0.7736 -0.7632 -0.7562 -0.7469 -0.7454 -0.7197 -0.6998 -0.6964 -0.6841 -0.6832 -0.6687 -0.6644 -0.6542 -0.6440 -0.5592 -0.5591 -0.5584 -0.5560 -0.4784 -0.4097 -0.3940 -0.3867 -0.3792 -0.3472 -0.3390 -0.3285 -0.3250 -0.1976 -0.1956 -0.1873 -0.1807 -0.1731 -0.1709 -0.1451 -0.1187 -0.1131 -0.0628 -0.0595 -0.0489 -0.0414 -0.0382 -0.0343 -0.0188 -0.0067 0.0130 0.0248 0.0421 0.0478 0.0518 0.0766 0.0974 0.1060 0.1143 0.1782 0.1806 0.1962 0.2010 0.2088 0.2180 0.2302 0.2482 0.3373 0.3482 0.3514 0.3717 0.3893 0.3901 0.5169 0.5346 0.5621 0.5699 0.5927 0.6042 0.6429 0.6523 0.6530 0.6538 0.6540 0.6877 0.6966 0.7052 0.7210 0.7367 0.7389 0.7418 0.7505 0.7624 0.7871 0.8092 0.8196 0.8504 0.8644 0.8709 0.8780 0.9037 0.9270 0.9316 0.9413 0.9439 0.9621 0.9650 0.9706 0.9738 0.9796 0.9941 1.0145 1.0172 1.0432 1.0470 1.0494 1.0600 1.0709 1.0779 1.0913 1.1234 1.1291 1.1457 1.1570 1.1604 1.1681 1.1694 1.1864 1.2007 1.2221 1.2241 1.2317 1.2385 1.2674 1.3229 1.3379 1.3405 1.3730 1.3891 1.3908 1.3948 1.3988 1.4060 1.4077 1.4121 1.4190 1.4216 1.4996 1.5449 1.5517 1.5668 1.5785 1.5923 1.6034 1.6061 1.6290 1.6650 1.6740 1.7099 1.7168 1.7385 1.7433 1.7506 1.7530 1.7587 1.7667 1.7687 1.7987 1.8039 1.8300 1.8374 1.8571 1.8921 1.8967 1.9019 1.9098 1.9207 1.9271 1.9288 1.9342 1.9381 1.9454 1.9556 2.0204 2.0219 2.0235 2.0315 2.0405 2.0456 2.0564 2.0592 2.0672 2.0743 2.1409 2.3063 2.3086 2.6430 2.6487 2.6691 2.6733 2.6983 2.7172 2.7495 2.8312 3.2382 3.2783 3.2903 3.3064 3.3690 3.4258 3.4616 3.4632 3.4929 3.7794 3.8009 3.8237 4.0269 4.3822 5.0054 5.3184 5.3245 5.3559 5.3955 5.4373 5.6703 5.9595 6.5048 6.6466 6.7650 6.8778 6.9158 6.9635 7.0321 7.0371 7.0402 7.0857 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8492 -13.6247 -7.5188 -7.3409 -6.2599 -6.0969 -5.2124 -5.1515 -4.2651 -3.9110 -3.4534 -3.4441 -3.1482 -2.9521 -2.8239 -2.8104 -2.7878 -2.7290 -2.5423 -2.5379 -2.5030 -2.4741 -2.2534 -2.2438 -2.2074 -2.1141 -2.0969 -2.0428 -2.0280 -1.9140 -1.9056 -1.8961 -1.8717 -1.8427 -1.6988 -1.6547 -1.6463 -1.6181 -1.6115 -1.5753 -1.5643 -1.5501 -1.5318 -1.4546 -1.4241 -1.3471 -1.3308 -1.3245 -1.3140 -1.3085 -1.2962 -1.2886 -1.2573 -1.2241 -1.2166 -1.1983 -1.1824 -1.1743 -1.1353 -1.1252 -1.1149 -1.1033 -1.0490 -1.0380 -1.0252 -0.9534 -0.8765 -0.8742 -0.8266 -0.7935 -0.7767 -0.7468 -0.7443 -0.7388 -0.7339 -0.7302 -0.7212 -0.7121 -0.6955 -0.6602 -0.5656 -0.5483 -0.5100 -0.5021 -0.4719 -0.4554 -0.4307 -0.4258 -0.3743 -0.3638 -0.3390 -0.3361 -0.3333 -0.3274 -0.3078 -0.2989 -0.2843 -0.2722 -0.2344 -0.2020 -0.1903 -0.1315 -0.1017 -0.0854 -0.0704 -0.0630 -0.0542 -0.0453 -0.0412 -0.0307 -0.0113 -0.0091 0.0113 0.0436 0.0686 0.0886 0.0939 0.1137 0.1146 0.1299 0.1677 0.1757 0.1810 0.1841 0.1900 0.1942 0.2248 0.2382 0.2835 0.2939 0.3083 0.3142 0.3313 0.3369 0.3476 0.3551 0.3766 0.3884 0.4003 0.4804 0.4938 0.5085 0.5226 0.5287 0.5399 0.5520 0.5584 0.5656 0.5763 0.5890 0.5988 0.6021 0.6316 0.6434 0.7025 0.7476 0.7565 0.7720 0.7816 0.7918 0.7960 0.8017 0.8062 0.8120 0.8140 0.8218 0.8367 0.8762 0.9362 0.9500 0.9600 0.9635 0.9994 1.0113 1.0163 1.0294 1.0776 1.0848 1.0938 1.1042 1.1179 1.1363 1.1609 1.1732 1.1834 1.2025 1.2121 1.2249 1.2753 1.2826 1.3038 1.3150 1.3179 1.3305 1.3442 1.3511 1.3578 1.3711 1.3756 1.3829 1.4074 1.4148 1.4322 1.4382 1.4487 1.4548 1.4584 1.4749 1.4796 1.5334 1.5432 1.5543 1.5612 1.5681 1.5706 1.5803 1.5846 1.6126 1.6329 1.6365 1.6590 1.6626 1.6681 1.6769 1.7114 1.7314 1.7360 1.7392 1.7423 1.7497 1.7591 1.7665 1.7709 1.7825 1.7898 1.7910 1.8055 1.8191 1.8277 1.8423 1.8475 1.8526 1.8572 1.8611 1.8654 1.8871 1.8901 1.9240 1.9311 1.9368 1.9378 1.9480 1.9783 2.0270 2.0459 2.0561 2.0858 2.0973 2.1525 2.3235 2.3281 2.3707 2.3762 2.5249 2.5288 2.5850 2.6128 2.6311 2.8024 3.0264 3.5589 3.6094 3.7620 3.8042 3.8159 3.9235 4.0846 4.2570 4.7645 4.8596 4.9389 5.1217 5.1317 5.1717 5.3195 5.4030 5.4832 5.6939 5.8416 6.1529 6.2218 6.3274 6.6908 6.8417 6.9063 6.9488 7.0589 7.1977 7.2941 7.3690 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8491 -13.6252 -7.5188 -7.3425 -6.1799 -5.8174 -4.9008 -4.8493 -4.8351 -4.0102 -4.0032 -3.9757 -3.6530 -3.3371 -3.0637 -2.9252 -2.7800 -2.5575 -2.3299 -2.2923 -2.2737 -2.0479 -2.0231 -2.0211 -2.0076 -1.9584 -1.9287 -1.9131 -1.8798 -1.8489 -1.8412 -1.8190 -1.7805 -1.7389 -1.6241 -1.6162 -1.5957 -1.5924 -1.5524 -1.5497 -1.5412 -1.4825 -1.4781 -1.4615 -1.4428 -1.4386 -1.4141 -1.4068 -1.3705 -1.3662 -1.3490 -1.3466 -1.3126 -1.3015 -1.2998 -1.2925 -1.2572 -1.2422 -1.2365 -1.1989 -1.1574 -1.1460 -1.0158 -1.0106 -0.9985 -0.9816 -0.9511 -0.9059 -0.8837 -0.8613 -0.8464 -0.8294 -0.7882 -0.7856 -0.7617 -0.7428 -0.7267 -0.6944 -0.6628 -0.5730 -0.5464 -0.5441 -0.5399 -0.5358 -0.5264 -0.5124 -0.4611 -0.4520 -0.4413 -0.4350 -0.4254 -0.3701 -0.3430 -0.3421 -0.2689 -0.2203 -0.2173 -0.1672 -0.1552 -0.1350 -0.1120 -0.0914 -0.0884 -0.0726 -0.0569 -0.0496 -0.0319 -0.0190 -0.0122 0.0180 0.0199 0.0272 0.0313 0.0389 0.1100 0.1171 0.1252 0.1346 0.1451 0.1604 0.1742 0.1782 0.1935 0.2007 0.2063 0.2227 0.2327 0.2443 0.2514 0.2566 0.2982 0.3032 0.3130 0.3147 0.3226 0.3507 0.3707 0.3755 0.3823 0.4049 0.4443 0.4772 0.4973 0.5001 0.5214 0.5350 0.5395 0.5620 0.5828 0.5987 0.6058 0.6099 0.6108 0.6143 0.6275 0.6460 0.6728 0.7174 0.7534 0.7581 0.7928 0.8067 0.8154 0.8322 0.8410 0.8464 0.8542 0.8547 0.8705 0.8727 0.8776 0.9064 0.9360 0.9612 0.9733 0.9874 1.0191 1.0258 1.0319 1.0357 1.0498 1.1139 1.1162 1.1207 1.1339 1.1489 1.1722 1.1986 1.2088 1.2146 1.2487 1.2595 1.2616 1.2724 1.2753 1.2805 1.2850 1.2910 1.3206 1.3341 1.3550 1.3774 1.3829 1.4333 1.4401 1.4464 1.4499 1.4562 1.4706 1.4958 1.5050 1.5129 1.5165 1.5212 1.5391 1.5462 1.5599 1.5681 1.5836 1.6005 1.6246 1.6467 1.6728 1.6835 1.6984 1.7085 1.7486 1.7718 1.7751 1.7892 1.7945 1.8063 1.8079 1.8124 1.8321 1.8378 1.8392 1.8448 1.8537 1.8613 1.8820 1.8950 1.9049 1.9107 1.9222 1.9244 1.9289 1.9300 1.9375 1.9470 1.9484 1.9540 1.9593 1.9634 1.9819 1.9955 2.0350 2.0385 2.0446 2.1065 2.5360 2.5799 2.6327 2.6500 2.7740 3.0898 3.3031 3.3511 3.7327 3.7404 3.9869 4.0505 4.0587 4.0925 4.3328 4.3688 4.4341 4.4613 4.4750 4.6063 4.6125 4.6998 5.2776 5.5272 5.6339 5.6689 5.7043 5.7164 5.8107 6.0706 6.0966 6.1303 6.2810 6.4095 6.5263 6.6144 6.6603 6.7383 6.9690 6.9952 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8492 -13.6252 -7.5169 -7.3432 -6.2526 -6.0953 -5.2137 -5.1534 -4.2684 -3.9147 -3.4527 -3.4408 -3.1598 -2.9338 -2.8271 -2.8112 -2.7828 -2.7358 -2.5419 -2.5367 -2.5059 -2.4691 -2.2529 -2.2452 -2.2054 -2.1108 -2.0992 -2.0458 -2.0329 -1.9156 -1.9036 -1.8948 -1.8768 -1.8363 -1.6969 -1.6547 -1.6468 -1.6171 -1.6111 -1.5735 -1.5679 -1.5514 -1.5309 -1.4497 -1.4247 -1.3487 -1.3329 -1.3306 -1.3156 -1.3060 -1.2899 -1.2877 -1.2572 -1.2223 -1.2147 -1.1996 -1.1845 -1.1730 -1.1368 -1.1234 -1.1148 -1.1021 -1.0494 -1.0381 -1.0261 -0.9530 -0.8794 -0.8672 -0.8302 -0.7945 -0.7822 -0.7536 -0.7469 -0.7411 -0.7325 -0.7296 -0.7214 -0.7061 -0.6991 -0.6573 -0.5648 -0.5444 -0.5104 -0.5033 -0.4731 -0.4543 -0.4321 -0.4250 -0.3743 -0.3638 -0.3401 -0.3379 -0.3335 -0.3235 -0.3060 -0.2996 -0.2823 -0.2679 -0.2347 -0.2034 -0.1894 -0.1361 -0.1027 -0.0882 -0.0747 -0.0688 -0.0542 -0.0401 -0.0283 -0.0248 -0.0203 -0.0135 0.0162 0.0380 0.0644 0.0847 0.0930 0.1132 0.1172 0.1379 0.1635 0.1755 0.1806 0.1836 0.1909 0.1947 0.2266 0.2384 0.2765 0.2989 0.3076 0.3170 0.3290 0.3366 0.3463 0.3508 0.3792 0.3839 0.4035 0.4778 0.4976 0.5089 0.5235 0.5292 0.5376 0.5468 0.5624 0.5685 0.5786 0.5851 0.5967 0.6009 0.6328 0.6435 0.7035 0.7472 0.7644 0.7708 0.7802 0.7919 0.7963 0.8043 0.8084 0.8121 0.8170 0.8206 0.8393 0.8652 0.9351 0.9487 0.9582 0.9632 0.9986 1.0072 1.0124 1.0386 1.0698 1.0850 1.0928 1.1043 1.1150 1.1402 1.1654 1.1740 1.1829 1.2021 1.2148 1.2226 1.2748 1.2805 1.3053 1.3168 1.3211 1.3293 1.3440 1.3532 1.3603 1.3693 1.3750 1.3867 1.4011 1.4119 1.4325 1.4433 1.4488 1.4528 1.4577 1.4744 1.4805 1.5339 1.5431 1.5509 1.5604 1.5663 1.5713 1.5770 1.5874 1.6086 1.6337 1.6421 1.6580 1.6613 1.6676 1.6799 1.7108 1.7300 1.7347 1.7395 1.7414 1.7489 1.7606 1.7657 1.7732 1.7790 1.7891 1.7919 1.8093 1.8197 1.8300 1.8424 1.8457 1.8525 1.8568 1.8609 1.8655 1.8871 1.8885 1.9233 1.9308 1.9369 1.9410 1.9497 1.9769 2.0239 2.0447 2.0540 2.0882 2.0982 2.1532 2.3215 2.3302 2.3707 2.3766 2.5208 2.5316 2.5679 2.6140 2.6361 2.8133 3.0254 3.5661 3.6017 3.7720 3.7980 3.8119 3.8905 4.0999 4.2607 4.7888 4.8431 4.9381 5.1217 5.1309 5.1735 5.2716 5.4282 5.5057 5.6661 5.8647 6.1293 6.2219 6.3123 6.7087 6.8453 6.9093 6.9474 7.0758 7.2076 7.3167 7.3627 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8491 -13.6252 -7.5187 -7.3424 -6.1809 -5.8157 -4.8988 -4.8527 -4.8340 -4.0244 -3.9963 -3.9728 -3.6465 -3.3313 -3.0928 -2.9117 -2.7617 -2.5655 -2.3318 -2.2856 -2.2835 -2.0470 -2.0217 -2.0211 -2.0077 -1.9626 -1.9212 -1.9132 -1.8807 -1.8577 -1.8334 -1.8213 -1.7808 -1.7370 -1.6219 -1.6142 -1.6062 -1.5879 -1.5577 -1.5479 -1.5389 -1.4840 -1.4773 -1.4476 -1.4430 -1.4395 -1.4300 -1.4004 -1.3755 -1.3676 -1.3491 -1.3365 -1.3119 -1.3003 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1.2192 1.2384 1.2607 1.2634 1.2691 1.2764 1.2780 1.2849 1.2919 1.3211 1.3308 1.3443 1.3780 1.3844 1.4367 1.4386 1.4481 1.4537 1.4645 1.4705 1.4948 1.5091 1.5143 1.5183 1.5265 1.5327 1.5475 1.5572 1.5701 1.5787 1.5840 1.6212 1.6526 1.6807 1.6869 1.6996 1.7133 1.7489 1.7640 1.7741 1.7865 1.7973 1.8021 1.8103 1.8153 1.8312 1.8361 1.8407 1.8487 1.8554 1.8601 1.8756 1.9005 1.9051 1.9118 1.9205 1.9242 1.9283 1.9309 1.9378 1.9451 1.9517 1.9536 1.9624 1.9680 1.9745 1.9936 2.0311 2.0435 2.0481 2.0878 2.5321 2.6018 2.6267 2.6360 2.7831 3.0696 3.2968 3.3380 3.7339 3.7456 3.9682 4.0530 4.0829 4.1279 4.3297 4.3525 4.3943 4.4663 4.4988 4.5953 4.6092 4.7227 5.2735 5.6073 5.6565 5.6742 5.7012 5.7159 5.8198 6.0718 6.0974 6.1318 6.2279 6.4194 6.4841 6.6085 6.6255 6.6764 6.9761 7.0186 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8415 -13.6194 -7.5150 -7.3341 -6.6006 -6.1746 -5.5760 -4.2424 -3.7175 -3.7129 -3.6976 -3.6922 -3.0787 -2.9073 -2.8957 -2.8943 -2.8154 -2.5903 -2.1127 -2.1063 -2.0809 -2.0761 -1.9700 -1.9228 -1.9183 -1.9071 -1.9011 -1.8913 -1.8726 -1.8701 -1.8673 -1.8306 -1.8295 -1.8004 -1.3809 -1.3511 -1.2876 -1.2337 -1.1890 -1.1762 -1.1754 -1.1346 -1.1346 -1.0638 -1.0484 -1.0451 -1.0170 -0.8760 -0.8671 -0.8539 -0.8459 -0.8138 -0.7792 -0.7746 -0.7578 -0.6906 -0.6711 -0.5408 -0.5332 -0.5188 -0.5095 -0.4210 -0.3548 -0.3467 -0.3406 -0.3311 -0.2532 -0.2487 -0.2422 -0.2307 -0.2277 -0.2233 -0.2181 -0.2158 -0.2079 -0.1999 -0.1740 -0.1478 -0.1328 -0.1102 -0.0841 -0.0827 -0.0815 -0.0779 -0.0073 -0.0069 -0.0066 -0.0058 0.0938 0.1114 0.1173 0.1235 0.1347 0.1407 0.1517 0.1561 0.1598 0.3262 0.3297 0.3603 0.3615 0.3873 0.3935 0.4024 0.4522 0.4764 0.4893 0.5014 0.5169 0.5203 0.5322 0.5385 0.5412 0.5804 0.6087 0.6188 0.6358 0.6410 0.6614 0.6750 0.7157 0.7420 0.7582 0.7604 0.7665 0.7800 0.7862 0.8268 0.8318 0.8374 0.8586 0.9380 0.9565 0.9752 0.9837 0.9930 0.9951 0.9995 1.0091 1.0960 1.0982 1.1677 1.2382 1.2431 1.3057 1.3187 1.3309 1.3353 1.3568 1.3634 1.3682 1.3690 1.3691 1.3700 1.4077 1.4152 1.4268 1.4270 1.4302 1.4466 1.4510 1.4604 1.4965 1.5168 1.5300 1.5341 1.5405 1.5449 1.5511 1.5711 1.5869 1.6166 1.6204 1.6434 1.6482 1.6686 1.6702 1.6740 1.6812 1.6830 1.7109 1.7180 1.7278 1.7430 1.7587 1.7703 1.7733 1.7754 1.7852 1.7926 1.8045 1.8258 1.8360 1.8553 1.8698 1.8748 1.8786 1.8854 1.9276 1.9408 1.9506 1.9742 1.9847 2.0189 2.0254 2.0774 2.1162 2.1257 2.1312 2.1367 2.1425 2.1446 2.1479 2.1529 2.1613 2.1654 2.1727 2.2184 2.2254 2.2356 2.2806 2.3105 2.3412 2.4209 2.4714 2.4778 2.4966 2.5216 2.5226 2.5256 2.5323 2.5399 2.5505 2.5522 2.5531 2.5570 2.5633 2.5773 2.5830 2.5987 2.6000 2.6528 2.6746 2.6752 2.6839 2.6858 2.6925 2.7145 2.7654 2.7898 2.8076 2.8108 2.8261 2.8285 2.8363 2.8388 2.8402 2.8414 2.9598 3.0069 3.0324 3.0523 3.1119 3.1457 3.2191 3.2317 3.2374 3.2787 3.4622 3.6830 3.7007 3.7138 3.7714 3.9230 3.9285 3.9358 3.9451 4.2085 4.2291 4.2489 4.3430 4.4386 5.0122 5.3469 5.3573 5.5934 5.6449 5.6773 5.8595 5.9854 6.4835 6.7576 6.8606 6.9570 6.9962 7.0163 7.0721 7.1965 7.2197 7.2335 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8414 -13.6194 -7.5172 -7.3334 -6.2880 -6.1181 -5.2573 -5.1948 -4.2976 -3.9356 -3.4438 -3.4364 -3.1236 -2.8962 -2.7394 -2.7274 -2.7191 -2.6500 -2.4224 -2.3329 -2.3260 -2.3038 -1.9369 -1.9325 -1.9066 -1.8932 -1.8688 -1.7688 -1.6965 -1.6793 -1.6584 -1.6408 -1.5150 -1.4954 -1.3349 -1.2348 -1.2212 -1.2112 -1.1976 -1.1748 -1.1085 -1.0844 -1.0642 -1.0584 -1.0501 -1.0315 -0.9852 -0.8785 -0.8571 -0.8102 -0.8039 -0.7939 -0.7692 -0.7637 -0.7593 -0.7526 -0.7412 -0.7221 -0.6856 -0.6804 -0.6606 -0.6413 -0.5891 -0.5768 -0.4762 -0.4553 -0.3669 -0.3427 -0.3275 -0.3243 -0.3045 -0.2758 -0.2707 -0.2455 -0.2310 -0.2190 -0.2132 -0.2092 -0.1770 -0.1076 -0.0050 0.0251 0.0300 0.0480 0.0656 0.0691 0.0862 0.1044 0.1427 0.1520 0.1586 0.1745 0.1889 0.1928 0.1997 0.2087 0.2768 0.2850 0.3133 0.3349 0.4376 0.4528 0.4644 0.4698 0.4755 0.4882 0.4966 0.5079 0.5238 0.5324 0.5480 0.5514 0.5690 0.6142 0.6323 0.6500 0.6563 0.6630 0.7107 0.7188 0.7456 0.7533 0.7549 0.7614 0.7822 0.8011 0.8100 0.8306 0.8451 0.8588 0.9300 0.9520 0.9616 0.9769 0.9847 0.9913 1.0200 1.0381 1.0950 1.1029 1.1071 1.1263 1.1437 1.1525 1.1673 1.1743 1.1979 1.1999 1.2082 1.2153 1.2294 1.2462 1.2716 1.2843 1.2910 1.3405 1.3570 1.3697 1.3745 1.3823 1.3938 1.4220 1.4245 1.4394 1.4490 1.4604 1.4971 1.5236 1.5395 1.5528 1.5653 1.5700 1.5857 1.6001 1.6225 1.6427 1.6661 1.7039 1.7126 1.7228 1.7268 1.7525 1.7819 1.8023 1.8268 1.8298 1.8408 1.8574 1.8684 1.8894 1.8976 1.9198 1.9422 1.9699 1.9811 2.0161 2.0195 2.0218 2.0349 2.0554 2.0634 2.0798 2.0926 2.1194 2.1234 2.1444 2.1481 2.1580 2.1864 2.1940 2.2066 2.2114 2.2149 2.2232 2.2301 2.2321 2.2530 2.2780 2.3031 2.3332 2.3607 2.3668 2.3728 2.3790 2.3896 2.4066 2.4113 2.4214 2.4306 2.4372 2.4397 2.4526 2.4613 2.4697 2.4773 2.4971 2.5253 2.5335 2.5471 2.5679 2.5789 2.5871 2.5942 2.6013 2.6064 2.6095 2.6211 2.6449 2.6507 2.6846 2.6894 2.6990 2.7099 2.7644 2.8127 2.8319 2.8429 2.8821 2.9306 2.9355 2.9524 2.9657 2.9713 3.0589 3.0732 3.0928 3.1415 3.1847 3.2950 3.4899 3.8289 3.8912 3.9857 4.1437 4.1566 4.2038 4.3580 4.6251 4.9371 5.0299 5.0950 5.3847 5.4364 5.4618 5.4722 5.5952 5.6483 5.8567 6.0614 6.2084 6.3237 6.3559 6.8296 6.8919 6.9961 7.0333 7.1736 7.2877 7.3523 7.3655 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8413 -13.6200 -7.5173 -7.3351 -6.1806 -5.8627 -4.9410 -4.8875 -4.8723 -4.0263 -4.0194 -3.9855 -3.6628 -3.2861 -3.0029 -2.8744 -2.6928 -2.3773 -2.2021 -2.1227 -2.1041 -1.7128 -1.7095 -1.6987 -1.6934 -1.6761 -1.6369 -1.6193 -1.6065 -1.5794 -1.5685 -1.5090 -1.4770 -1.4448 -1.2192 -1.2131 -1.1974 -1.1799 -1.1690 -1.1659 -1.1236 -1.0932 -1.0596 -1.0198 -1.0051 -0.9880 -0.9667 -0.9573 -0.9500 -0.9462 -0.9344 -0.9074 -0.8252 -0.8240 -0.8082 -0.7835 -0.7685 -0.7567 -0.7559 -0.6880 -0.6604 -0.6318 -0.6265 -0.6207 -0.5743 -0.5690 -0.5358 -0.4807 -0.4275 -0.4252 -0.3089 -0.3010 -0.2880 -0.2646 -0.2603 -0.2449 -0.2132 -0.2085 -0.1540 -0.1320 -0.1159 -0.0703 -0.0647 -0.0515 -0.0298 0.0086 0.0872 0.0949 0.1338 0.1419 0.1738 0.1834 0.2331 0.2336 0.2829 0.3317 0.3570 0.3718 0.3836 0.3972 0.4155 0.4172 0.4259 0.4341 0.4662 0.5152 0.5174 0.5249 0.5316 0.5532 0.5569 0.5665 0.5723 0.5778 0.6136 0.6291 0.6734 0.7345 0.7488 0.7578 0.7647 0.7870 0.8082 0.8140 0.8306 0.8400 0.8482 0.8573 0.8636 0.8697 0.9302 0.9354 0.9668 0.9714 0.9732 0.9988 1.0065 1.0114 1.0160 1.0265 1.0502 1.0905 1.1255 1.1339 1.1385 1.1506 1.1530 1.1672 1.1740 1.1862 1.1883 1.2122 1.2322 1.2657 1.2728 1.2771 1.2908 1.2968 1.3890 1.3915 1.4188 1.4281 1.4334 1.4686 1.4783 1.4825 1.4911 1.4970 1.4988 1.5299 1.5301 1.5767 1.5941 1.6016 1.6072 1.6153 1.6433 1.6618 1.6772 1.6815 1.6843 1.7333 1.7385 1.7442 1.7559 1.7584 1.7785 1.8334 1.8722 1.8834 1.8921 1.8988 1.9078 1.9308 1.9376 1.9417 1.9583 1.9618 1.9670 1.9901 2.0050 2.0273 2.0591 2.0719 2.0742 2.0998 2.1129 2.1266 2.1573 2.1657 2.1784 2.1798 2.1881 2.1900 2.2155 2.2234 2.2338 2.2360 2.2585 2.2728 2.2861 2.3164 2.3220 2.3442 2.3861 2.4097 2.4273 2.4508 2.4704 2.4955 2.5024 2.5119 2.5199 2.5289 2.5397 2.5512 2.5520 2.5560 2.5655 2.5728 2.5933 2.6315 2.6400 2.6560 2.6602 2.6722 2.6772 2.6785 2.6908 2.6978 2.7030 2.7131 2.7239 2.7292 2.7451 2.7604 2.7644 2.8107 2.8169 2.8385 3.0462 3.0718 3.1531 3.1729 3.2103 3.4587 3.7453 3.7896 4.1833 4.1985 4.2748 4.3422 4.4524 4.4775 4.6203 4.6835 4.6872 4.7146 4.7177 4.8622 4.8762 4.9179 5.3456 5.6627 5.7793 5.9051 5.9474 5.9523 6.0095 6.1983 6.3517 6.3652 6.3703 6.4664 6.6349 6.6841 6.8227 6.9060 7.1466 7.1848 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8414 -13.6200 -7.5152 -7.3358 -6.2819 -6.1145 -5.2586 -5.1969 -4.3011 -3.9393 -3.4435 -3.4327 -3.1366 -2.8756 -2.7438 -2.7283 -2.7125 -2.6584 -2.4207 -2.3315 -2.3262 -2.3028 -1.9365 -1.9340 -1.9017 -1.8938 -1.8740 -1.7757 -1.6965 -1.6808 -1.6538 -1.6373 -1.5140 -1.4965 -1.3336 -1.2327 -1.2227 -1.2090 -1.1950 -1.1783 -1.1096 -1.0839 -1.0635 -1.0596 -1.0456 -1.0319 -0.9858 -0.8785 -0.8571 -0.8144 -0.8058 -0.7939 -0.7705 -0.7618 -0.7595 -0.7482 -0.7370 -0.7240 -0.6843 -0.6806 -0.6578 -0.6451 -0.5967 -0.5763 -0.4776 -0.4554 -0.3646 -0.3429 -0.3368 -0.3215 -0.3031 -0.2759 -0.2694 -0.2462 -0.2301 -0.2197 -0.2162 -0.2094 -0.1774 -0.1064 -0.0022 0.0239 0.0316 0.0473 0.0644 0.0704 0.0847 0.1055 0.1410 0.1491 0.1588 0.1759 0.1897 0.1976 0.2024 0.2087 0.2791 0.2845 0.3129 0.3341 0.4292 0.4540 0.4625 0.4712 0.4792 0.4853 0.4965 0.5018 0.5324 0.5376 0.5459 0.5499 0.5735 0.6085 0.6303 0.6485 0.6508 0.6628 0.7118 0.7222 0.7490 0.7539 0.7551 0.7619 0.7845 0.7955 0.8148 0.8309 0.8377 0.8564 0.9332 0.9508 0.9626 0.9739 0.9805 0.9962 1.0172 1.0381 1.0918 1.1058 1.1112 1.1258 1.1395 1.1555 1.1695 1.1767 1.1948 1.1999 1.2059 1.2174 1.2251 1.2463 1.2701 1.2806 1.2931 1.3483 1.3567 1.3682 1.3719 1.3848 1.3939 1.4206 1.4239 1.4314 1.4503 1.4557 1.5036 1.5242 1.5304 1.5520 1.5660 1.5690 1.5823 1.6045 1.6295 1.6436 1.6558 1.7036 1.7116 1.7253 1.7330 1.7457 1.7824 1.8043 1.8267 1.8276 1.8396 1.8545 1.8712 1.8901 1.8990 1.9240 1.9452 1.9681 1.9819 2.0107 2.0203 2.0219 2.0349 2.0510 2.0666 2.0809 2.0969 2.1169 2.1233 2.1425 2.1489 2.1616 2.1843 2.1991 2.2056 2.2100 2.2150 2.2228 2.2272 2.2326 2.2558 2.2785 2.2998 2.3350 2.3616 2.3665 2.3732 2.3791 2.3910 2.4057 2.4075 2.4212 2.4304 2.4355 2.4419 2.4547 2.4590 2.4670 2.4818 2.4977 2.5246 2.5323 2.5527 2.5690 2.5790 2.5864 2.5937 2.6012 2.6060 2.6100 2.6197 2.6450 2.6484 2.6841 2.6892 2.7001 2.7112 2.7547 2.8194 2.8304 2.8407 2.8837 2.9257 2.9373 2.9539 2.9633 2.9743 3.0539 3.0732 3.0863 3.1414 3.1896 3.3052 3.4895 3.8367 3.8835 3.9886 4.1151 4.1592 4.1990 4.3740 4.6252 4.9668 5.0253 5.0756 5.3856 5.4122 5.4590 5.4727 5.5930 5.6932 5.8258 6.0741 6.1987 6.3041 6.3540 6.8355 6.9062 6.9891 7.0450 7.1797 7.2736 7.3593 7.4167 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8413 -13.6199 -7.5171 -7.3350 -6.1818 -5.8610 -4.9393 -4.8897 -4.8720 -4.0397 -4.0128 -3.9830 -3.6565 -3.2796 -3.0378 -2.8599 -2.6660 -2.3892 -2.2067 -2.1170 -2.1141 -1.7104 -1.7054 -1.6975 -1.6922 -1.6739 -1.6354 -1.6193 -1.6124 -1.5822 -1.5716 -1.5104 -1.4767 -1.4445 -1.2222 -1.2093 -1.1975 -1.1798 -1.1718 -1.1655 -1.0998 -1.0856 -1.0614 -1.0265 -1.0082 -0.9860 -0.9788 -0.9520 -0.9502 -0.9468 -0.9315 -0.9077 -0.8291 -0.8223 -0.8125 -0.7956 -0.7658 -0.7565 -0.7512 -0.6992 -0.6559 -0.6295 -0.6264 -0.6206 -0.5735 -0.5682 -0.5259 -0.4810 -0.4407 -0.4178 -0.3159 -0.3099 -0.2864 -0.2647 -0.2593 -0.2249 -0.2123 -0.2109 -0.1547 -0.1333 -0.1115 -0.0731 -0.0603 -0.0541 -0.0256 -0.0094 0.0876 0.0930 0.1324 0.1411 0.1772 0.1803 0.2333 0.2345 0.2890 0.3323 0.3514 0.3762 0.3845 0.4006 0.4138 0.4164 0.4275 0.4350 0.4638 0.5057 0.5200 0.5287 0.5385 0.5527 0.5570 0.5658 0.5753 0.5800 0.6028 0.6355 0.6676 0.7276 0.7450 0.7589 0.7626 0.7787 0.7984 0.8067 0.8315 0.8428 0.8481 0.8599 0.8715 0.8986 0.9275 0.9586 0.9676 0.9719 0.9820 0.9952 1.0056 1.0092 1.0174 1.0297 1.0522 1.0849 1.1266 1.1304 1.1378 1.1452 1.1498 1.1678 1.1788 1.1881 1.1930 1.2022 1.2324 1.2586 1.2734 1.2755 1.2859 1.3048 1.3780 1.4047 1.4193 1.4273 1.4324 1.4653 1.4784 1.4840 1.4860 1.4892 1.5166 1.5287 1.5326 1.5680 1.5911 1.6014 1.6091 1.6173 1.6523 1.6606 1.6724 1.6795 1.6860 1.7227 1.7371 1.7503 1.7598 1.7631 1.7719 1.8283 1.8703 1.8873 1.8915 1.8974 1.9107 1.9173 1.9378 1.9466 1.9516 1.9590 1.9822 1.9887 1.9975 2.0321 2.0586 2.0708 2.0764 2.1037 2.1192 2.1391 2.1513 2.1720 2.1765 2.1792 2.1847 2.1894 2.1988 2.2243 2.2337 2.2412 2.2576 2.2727 2.2829 2.3123 2.3269 2.3435 2.3990 2.4067 2.4273 2.4410 2.4790 2.4887 2.5015 2.5158 2.5229 2.5253 2.5438 2.5500 2.5526 2.5546 2.5646 2.5749 2.5915 2.6370 2.6427 2.6491 2.6617 2.6685 2.6764 2.6822 2.6888 2.6959 2.7059 2.7107 2.7222 2.7363 2.7409 2.7565 2.7708 2.8080 2.8166 2.8247 3.0466 3.0720 3.1659 3.1716 3.2107 3.4356 3.7397 3.7783 4.1867 4.2013 4.2619 4.3846 4.4629 4.4712 4.6046 4.6656 4.6884 4.7066 4.7288 4.8460 4.8783 4.9536 5.3407 5.7437 5.8023 5.9083 5.9354 5.9475 6.0260 6.2134 6.3097 6.3611 6.3703 6.4717 6.5518 6.6768 6.8189 6.8391 7.1466 7.1848 the Fermi energy is 2.4873 ev ! total energy = -4875.90515939 Ry Harris-Foulkes estimate = -4875.90515940 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71052.65580466 Ry hartree contribution = 36066.08118476 Ry xc contribution = -2022.21731347 Ry ewald contribution = 32135.20896915 Ry Dispersion Correction = -2.26070868 Ry smearing contrib. (-TS) = -0.06148650 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell convergence has been achieved in 46 iterations negative rho (up, down): 6.377E-04 4.981E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003159 0.00039492 0.00794392 atom 2 type 1 force = -0.00018596 -0.00004264 0.00790195 atom 3 type 1 force = -0.00011847 0.00002032 0.00586905 atom 4 type 1 force = 0.00022925 0.00011153 0.00713011 atom 5 type 1 force = 0.00463678 -0.00001787 -0.01861918 atom 6 type 1 force = 0.00279101 -0.00006365 -0.01721642 atom 7 type 1 force = -0.00162287 0.00027557 0.00158320 atom 8 type 1 force = 0.00042429 -0.00022026 0.00048256 atom 9 type 1 force = -0.00100555 -0.00226026 0.00091453 atom 10 type 1 force = 0.00003960 0.00407799 0.00010751 atom 11 type 1 force = 0.00268011 -0.00002862 0.00024678 atom 12 type 1 force = 0.00105664 -0.00017879 0.00257817 atom 13 type 1 force = 0.00000832 -0.00019668 0.00790843 atom 14 type 1 force = 0.00028691 -0.00002457 0.00784637 atom 15 type 1 force = 0.00001559 -0.00001337 0.00648286 atom 16 type 1 force = 0.00031405 -0.00002454 0.00599059 atom 17 type 1 force = 0.00162802 0.00052654 -0.01642123 atom 18 type 1 force = 0.00382788 0.00201597 -0.01659606 atom 19 type 1 force = -0.00038845 -0.00327112 -0.00187929 atom 20 type 1 force = 0.00059288 0.00237454 0.00161412 atom 21 type 1 force = -0.00030316 0.00009201 -0.00002555 atom 22 type 1 force = 0.00013977 0.00132181 0.00011069 atom 23 type 1 force = 0.00117491 0.00139252 -0.00066585 atom 24 type 1 force = -0.00061039 0.00025440 0.00158961 atom 25 type 1 force = 0.00002153 -0.00010938 0.00781822 atom 26 type 1 force = 0.00044314 -0.00007927 0.00788240 atom 27 type 1 force = 0.00040182 0.00025262 0.00588058 atom 28 type 1 force = -0.00002542 0.00011104 0.00605457 atom 29 type 1 force = 0.00203249 0.00050266 -0.01501326 atom 30 type 1 force = 0.00267196 0.00242846 -0.01727246 atom 31 type 1 force = 0.00284981 0.00292735 -0.00021028 atom 32 type 1 force = -0.00095174 0.00163041 -0.00132746 atom 33 type 1 force = -0.00193377 -0.00204694 0.00146665 atom 34 type 1 force = -0.00189999 0.00114719 0.00005098 atom 35 type 1 force = -0.00416580 -0.00051804 0.00460778 atom 36 type 1 force = -0.00150176 0.00176970 0.00018930 atom 37 type 1 force = -0.00002164 0.00026669 0.00782504 atom 38 type 1 force = -0.00007353 -0.00003317 0.00778487 atom 39 type 1 force = 0.00016704 -0.00008269 0.00599502 atom 40 type 1 force = -0.00008599 -0.00008207 0.00615235 atom 41 type 1 force = 0.00398077 0.00153658 -0.01663559 atom 42 type 1 force = 0.00293736 -0.00042034 -0.01540730 atom 43 type 1 force = -0.00012886 -0.00162595 0.00157609 atom 44 type 1 force = -0.00210963 -0.00031641 0.00153771 atom 45 type 1 force = 0.00039383 -0.00079832 -0.00154129 atom 46 type 1 force = -0.00216325 -0.00140411 -0.00171631 atom 47 type 1 force = -0.00279001 0.00121615 -0.00062561 atom 48 type 1 force = -0.00196519 -0.00332513 0.00293689 atom 49 type 2 force = 0.00162528 0.00020348 0.00039537 atom 50 type 2 force = -0.00414945 0.00434088 -0.00131296 atom 51 type 3 force = -0.00389359 -0.00880365 0.00794158 atom 52 type 3 force = 0.00132725 -0.00139001 -0.00270966 atom 53 type 3 force = -0.00209656 -0.00069523 0.00391138 atom 54 type 3 force = -0.00447569 -0.00311827 -0.00111146 Total force = 0.021768 Total SCF correction = 0.000100 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.377E-04 4.981E-04 total stress (Ry/bohr**3) (kbar) P= -25.39 -0.00023351 -0.00000012 -0.00002761 -34.35 -0.02 -4.06 -0.00000012 -0.00023704 -0.00001115 -0.02 -34.87 -1.64 -0.00002761 -0.00001115 -0.00004714 -4.06 -1.64 -6.93 number of scf cycles = 22 number of bfgs steps = 21 energy old = -4875.9042518736 Ry energy new = -4875.9051593949 Ry CASE: energy _new < energy _old new trust radius = 0.0560303579 bohr new conv_thr = 0.0000000009 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.800307068 3.521592811 5.192582754 Ni 3.542890529 1.771015404 5.208802096 Ni 3.549355075 3.532519989 6.922701508 Ni 1.824516782 1.767183806 6.933058729 Ni 1.761996819 3.565756831 8.603465681 Ni 3.559543391 1.756232640 8.699091452 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.790311088 7.054696635 5.206605990 Ni 3.536626939 5.283040285 5.194873494 Ni 3.560108176 7.069890455 6.931563622 Ni 1.813479710 5.297586102 6.903224480 Ni 1.795111975 7.032699854 8.608117381 Ni 3.588556300 5.294821228 8.587139323 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.294475057 3.519916381 5.206166249 Ni 7.064091935 1.766618786 5.197896661 Ni 7.121858781 3.536069584 6.863857887 Ni 5.316766624 1.759963026 6.910087777 Ni 5.409312176 3.583211644 8.456651985 Ni 7.088889856 1.774746291 8.586510389 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.293283947 7.052945241 5.189917508 Ni 7.065179642 5.295076054 5.191825068 Ni 7.080373115 7.062770921 6.901604655 Ni 5.317734610 5.326720638 6.874327102 Ni 5.347755161 7.040788300 8.595345239 Ni 7.084222192 5.318973478 8.566988353 N 4.102967186 2.482508397 10.520710033 N 3.049381090 3.211593485 11.192530872 H 4.835972880 3.199375404 10.279485413 H 4.556489753 1.774949034 11.117530821 H 3.378322052 3.495693325 12.123046656 H 2.242543711 2.587767165 11.277867691 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001079 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001080 negative rho (up, down): 6.550E-04 5.077E-04 total cpu time spent up to now is 13957.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.054E-04 5.428E-04 total cpu time spent up to now is 13978.1 secs total energy = -4875.90400341 Ry Harris-Foulkes estimate = -4875.90601266 Ry estimated scf accuracy < 0.00624548 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 6.0 negative rho (up, down): 7.023E-04 5.894E-04 total cpu time spent up to now is 13991.0 secs total energy = -4875.87523265 Ry Harris-Foulkes estimate = -4875.93360253 Ry estimated scf accuracy < 5.84600621 Ry total magnetization = 29.59 Bohr mag/cell absolute magnetization = 34.36 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 8.0 negative rho (up, down): 7.053E-04 5.841E-04 total cpu time spent up to now is 14005.7 secs total energy = -4875.90074161 Ry Harris-Foulkes estimate = -4875.91064795 Ry estimated scf accuracy < 0.79140663 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.59 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.1 negative rho (up, down): 7.110E-04 5.817E-04 total cpu time spent up to now is 14017.1 secs total energy = -4875.90542215 Ry Harris-Foulkes estimate = -4875.90618473 Ry estimated scf accuracy < 0.02079239 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 1.0 negative rho (up, down): 6.992E-04 5.633E-04 total cpu time spent up to now is 14024.2 secs total energy = -4875.90578691 Ry Harris-Foulkes estimate = -4875.90586980 Ry estimated scf accuracy < 0.00101939 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 negative rho (up, down): 6.672E-04 5.254E-04 total cpu time spent up to now is 14031.4 secs total energy = -4875.90578057 Ry Harris-Foulkes estimate = -4875.90590886 Ry estimated scf accuracy < 0.00190868 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 2.0 negative rho (up, down): 6.621E-04 5.185E-04 total cpu time spent up to now is 14039.3 secs total energy = -4875.90582475 Ry Harris-Foulkes estimate = -4875.90587706 Ry estimated scf accuracy < 0.00076152 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 1.0 negative rho (up, down): 6.550E-04 5.105E-04 total cpu time spent up to now is 14046.5 secs total energy = -4875.90584889 Ry Harris-Foulkes estimate = -4875.90586803 Ry estimated scf accuracy < 0.00034518 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 1.0 negative rho (up, down): 6.467E-04 5.033E-04 total cpu time spent up to now is 14053.7 secs total energy = -4875.90585688 Ry Harris-Foulkes estimate = -4875.90587578 Ry estimated scf accuracy < 0.00036464 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 1.0 negative rho (up, down): 6.453E-04 5.018E-04 total cpu time spent up to now is 14060.8 secs total energy = -4875.90586278 Ry Harris-Foulkes estimate = -4875.90587713 Ry estimated scf accuracy < 0.00023178 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.001E-04 total cpu time spent up to now is 14067.9 secs total energy = -4875.90587152 Ry Harris-Foulkes estimate = -4875.90587387 Ry estimated scf accuracy < 0.00005135 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 negative rho (up, down): 6.418E-04 4.994E-04 total cpu time spent up to now is 14075.8 secs total energy = -4875.90586301 Ry Harris-Foulkes estimate = -4875.90588352 Ry estimated scf accuracy < 0.00085518 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 negative rho (up, down): 6.407E-04 4.991E-04 total cpu time spent up to now is 14082.9 secs total energy = -4875.90586108 Ry Harris-Foulkes estimate = -4875.90588858 Ry estimated scf accuracy < 0.00307216 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 negative rho (up, down): 6.402E-04 4.989E-04 total cpu time spent up to now is 14090.1 secs total energy = -4875.90587012 Ry Harris-Foulkes estimate = -4875.90588109 Ry estimated scf accuracy < 0.00047051 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 negative rho (up, down): 6.396E-04 4.988E-04 total cpu time spent up to now is 14097.2 secs total energy = -4875.90587547 Ry Harris-Foulkes estimate = -4875.90587724 Ry estimated scf accuracy < 0.00003704 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.50E-09, avg # of iterations = 1.0 negative rho (up, down): 6.390E-04 4.989E-04 total cpu time spent up to now is 14104.4 secs total energy = -4875.90587662 Ry Harris-Foulkes estimate = -4875.90587727 Ry estimated scf accuracy < 0.00001915 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 1.0 negative rho (up, down): 6.388E-04 4.988E-04 total cpu time spent up to now is 14111.5 secs total energy = -4875.90587692 Ry Harris-Foulkes estimate = -4875.90587712 Ry estimated scf accuracy < 0.00000238 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.83E-10, avg # of iterations = 2.0 negative rho (up, down): 6.385E-04 4.989E-04 total cpu time spent up to now is 14119.5 secs total energy = -4875.90587695 Ry Harris-Foulkes estimate = -4875.90587724 Ry estimated scf accuracy < 0.00000469 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.83E-10, avg # of iterations = 2.0 negative rho (up, down): 6.384E-04 4.990E-04 total cpu time spent up to now is 14127.4 secs total energy = -4875.90587696 Ry Harris-Foulkes estimate = -4875.90587731 Ry estimated scf accuracy < 0.00000697 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.83E-10, avg # of iterations = 1.0 negative rho (up, down): 6.383E-04 4.990E-04 total cpu time spent up to now is 14134.6 secs total energy = -4875.90587713 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000093 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.990E-04 total cpu time spent up to now is 14141.7 secs total energy = -4875.90587712 Ry Harris-Foulkes estimate = -4875.90587725 Ry estimated scf accuracy < 0.00000235 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 2.0 negative rho (up, down): 6.382E-04 4.990E-04 total cpu time spent up to now is 14149.6 secs total energy = -4875.90587715 Ry Harris-Foulkes estimate = -4875.90587721 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.990E-04 total cpu time spent up to now is 14156.7 secs total energy = -4875.90587711 Ry Harris-Foulkes estimate = -4875.90587726 Ry estimated scf accuracy < 0.00001636 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.989E-04 total cpu time spent up to now is 14163.8 secs total energy = -4875.90587717 Ry Harris-Foulkes estimate = -4875.90587721 Ry estimated scf accuracy < 0.00000180 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.989E-04 total cpu time spent up to now is 14170.9 secs total energy = -4875.90587718 Ry Harris-Foulkes estimate = -4875.90587721 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.989E-04 total cpu time spent up to now is 14178.0 secs total energy = -4875.90587718 Ry Harris-Foulkes estimate = -4875.90587721 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.42E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.989E-04 total cpu time spent up to now is 14185.1 secs total energy = -4875.90587719 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 1.5 negative rho (up, down): 6.381E-04 4.988E-04 total cpu time spent up to now is 14192.7 secs total energy = -4875.90587719 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.988E-04 total cpu time spent up to now is 14199.8 secs total energy = -4875.90587719 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.988E-04 total cpu time spent up to now is 14207.0 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.988E-04 total cpu time spent up to now is 14214.2 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14221.3 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14228.6 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14235.8 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14242.9 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587721 Ry estimated scf accuracy < 0.00000089 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14250.2 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14257.2 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 6.9E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14264.4 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 5.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14271.7 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 7.7E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14278.9 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-12, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14286.1 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.87E-13, avg # of iterations = 1.9 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14293.9 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 6.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.87E-13, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14301.1 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 9.6E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-13, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14308.3 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-13, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14315.4 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-13, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 total cpu time spent up to now is 14322.5 secs total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-13, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.987E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7180 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6514 constr: 0.0000 atom: 4 charge: 7.3376 magn: 0.6531 constr: 0.0000 atom: 5 charge: 7.3435 magn: 0.6124 constr: 0.0000 atom: 6 charge: 7.3432 magn: 0.6211 constr: 0.0000 atom: 7 charge: 7.3245 magn: 0.6076 constr: 0.0000 atom: 8 charge: 7.3305 magn: 0.6173 constr: 0.0000 atom: 9 charge: 7.2661 magn: 0.6425 constr: 0.0000 atom: 10 charge: 7.2788 magn: 0.6247 constr: 0.0000 atom: 11 charge: 7.0498 magn: 0.6778 constr: 0.0000 atom: 12 charge: 7.2194 magn: 0.5901 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7176 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7162 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6505 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6456 constr: 0.0000 atom: 17 charge: 7.3431 magn: 0.6189 constr: 0.0000 atom: 18 charge: 7.3432 magn: 0.6080 constr: 0.0000 atom: 19 charge: 7.3303 magn: 0.6196 constr: 0.0000 atom: 20 charge: 7.3257 magn: 0.6161 constr: 0.0000 atom: 21 charge: 7.2937 magn: 0.6215 constr: 0.0000 atom: 22 charge: 7.2701 magn: 0.6260 constr: 0.0000 atom: 23 charge: 7.2623 magn: 0.7052 constr: 0.0000 atom: 24 charge: 7.2411 magn: 0.6847 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7215 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7186 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6521 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6455 constr: 0.0000 atom: 29 charge: 7.3428 magn: 0.6126 constr: 0.0000 atom: 30 charge: 7.3430 magn: 0.6201 constr: 0.0000 atom: 31 charge: 7.3306 magn: 0.6049 constr: 0.0000 atom: 32 charge: 7.3283 magn: 0.6214 constr: 0.0000 atom: 33 charge: 7.2493 magn: 0.6224 constr: 0.0000 atom: 34 charge: 7.2884 magn: 0.6387 constr: 0.0000 atom: 35 charge: 7.0807 magn: 0.5975 constr: 0.0000 atom: 36 charge: 7.2599 magn: 0.6805 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7182 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7205 constr: 0.0000 atom: 39 charge: 7.3375 magn: 0.6505 constr: 0.0000 atom: 40 charge: 7.3378 magn: 0.6455 constr: 0.0000 atom: 41 charge: 7.3431 magn: 0.6142 constr: 0.0000 atom: 42 charge: 7.3429 magn: 0.6121 constr: 0.0000 atom: 43 charge: 7.3261 magn: 0.6087 constr: 0.0000 atom: 44 charge: 7.3250 magn: 0.6197 constr: 0.0000 atom: 45 charge: 7.3010 magn: 0.6300 constr: 0.0000 atom: 46 charge: 7.2703 magn: 0.6213 constr: 0.0000 atom: 47 charge: 7.2563 magn: 0.6959 constr: 0.0000 atom: 48 charge: 7.2131 magn: 0.6927 constr: 0.0000 atom: 49 charge: 0.6582 magn: -0.0002 constr: 0.0000 atom: 50 charge: 0.9485 magn: -0.0008 constr: 0.0000 atom: 51 charge: 0.0857 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.2834 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.4248 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.3875 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 14329.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8127 -13.6296 -7.4886 -7.3019 -6.5512 -6.1968 -5.5321 -4.2116 -3.7082 -3.7026 -3.6873 -3.6825 -3.1064 -2.9286 -2.9160 -2.9152 -2.8528 -2.6730 -2.4455 -2.4379 -2.4231 -2.4172 -2.2380 -2.2224 -2.2198 -2.1620 -2.1610 -2.1372 -2.1016 -2.1009 -2.0252 -2.0144 -2.0088 -1.9454 -1.7668 -1.7597 -1.7494 -1.7185 -1.7182 -1.5617 -1.5060 -1.4735 -1.4734 -1.4074 -1.3792 -1.3676 -1.3651 -1.3485 -1.3377 -1.3335 -1.2310 -1.2273 -1.2150 -1.2062 -1.1829 -1.1710 -1.0193 -0.9413 -0.9313 -0.9290 -0.9240 -0.9196 -0.9167 -0.9063 -0.8990 -0.8506 -0.7969 -0.7897 -0.7797 -0.7791 -0.7729 -0.7630 -0.7571 -0.7471 -0.7458 -0.7210 -0.7002 -0.6942 -0.6875 -0.6843 -0.6699 -0.6635 -0.6514 -0.6371 -0.5621 -0.5620 -0.5613 -0.5588 -0.4806 -0.4101 -0.3927 -0.3874 -0.3806 -0.3476 -0.3391 -0.3298 -0.3259 -0.1999 -0.1970 -0.1901 -0.1828 -0.1733 -0.1686 -0.1445 -0.1220 -0.1131 -0.0632 -0.0600 -0.0490 -0.0428 -0.0397 -0.0355 -0.0181 -0.0047 0.0133 0.0276 0.0431 0.0483 0.0514 0.0774 0.0968 0.1050 0.1116 0.1774 0.1796 0.1956 0.2001 0.2062 0.2152 0.2278 0.2453 0.3376 0.3489 0.3515 0.3714 0.3892 0.3904 0.5154 0.5334 0.5617 0.5682 0.5880 0.6026 0.6423 0.6494 0.6502 0.6509 0.6511 0.6869 0.6953 0.7047 0.7202 0.7351 0.7372 0.7406 0.7493 0.7631 0.7860 0.8086 0.8186 0.8477 0.8619 0.8690 0.8749 0.9017 0.9244 0.9290 0.9376 0.9418 0.9590 0.9626 0.9675 0.9702 0.9770 0.9915 1.0117 1.0150 1.0407 1.0441 1.0465 1.0581 1.0675 1.0751 1.0886 1.1206 1.1256 1.1419 1.1569 1.1581 1.1649 1.1673 1.1841 1.1978 1.2190 1.2211 1.2280 1.2359 1.2637 1.3221 1.3348 1.3374 1.3704 1.3866 1.3881 1.3923 1.3969 1.4033 1.4051 1.4090 1.4156 1.4187 1.4987 1.5436 1.5501 1.5649 1.5760 1.5890 1.6000 1.6034 1.6258 1.6615 1.6709 1.7060 1.7135 1.7348 1.7395 1.7470 1.7493 1.7560 1.7635 1.7651 1.7956 1.8009 1.8265 1.8338 1.8534 1.8892 1.8932 1.8990 1.9063 1.9167 1.9238 1.9253 1.9305 1.9335 1.9410 1.9527 2.0165 2.0204 2.0216 2.0300 2.0365 2.0413 2.0526 2.0555 2.0639 2.0711 2.1391 2.3057 2.3059 2.6382 2.6456 2.6650 2.6703 2.6976 2.7127 2.7480 2.8268 3.2352 3.2757 3.2873 3.3045 3.3652 3.4244 3.4587 3.4606 3.4896 3.7731 3.7943 3.8181 4.0206 4.3774 5.0010 5.3188 5.3249 5.3507 5.3887 5.4299 5.6644 5.9603 6.5040 6.6376 6.7531 6.8791 6.9158 6.9634 7.0312 7.0342 7.0395 7.0804 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8127 -13.6296 -7.4905 -7.3014 -6.2726 -6.1100 -5.2119 -5.1500 -4.2640 -3.9108 -3.4498 -3.4420 -3.1361 -2.9390 -2.8217 -2.8081 -2.7867 -2.7218 -2.5424 -2.5371 -2.5015 -2.4714 -2.2525 -2.2423 -2.2051 -2.1139 -2.0947 -2.0405 -2.0268 -1.9161 -1.9059 -1.8960 -1.8716 -1.8412 -1.6981 -1.6543 -1.6441 -1.6171 -1.6098 -1.5752 -1.5635 -1.5498 -1.5302 -1.4531 -1.4220 -1.3481 -1.3294 -1.3246 -1.3137 -1.3081 -1.2957 -1.2867 -1.2567 -1.2245 -1.2171 -1.1974 -1.1810 -1.1724 -1.1352 -1.1250 -1.1152 -1.1013 -1.0503 -1.0375 -1.0245 -0.9538 -0.8791 -0.8744 -0.8347 -0.7932 -0.7784 -0.7465 -0.7441 -0.7383 -0.7328 -0.7302 -0.7216 -0.7138 -0.7008 -0.6616 -0.5631 -0.5483 -0.5098 -0.5023 -0.4733 -0.4578 -0.4321 -0.4274 -0.3748 -0.3647 -0.3403 -0.3370 -0.3340 -0.3281 -0.3085 -0.2997 -0.2849 -0.2725 -0.2339 -0.2007 -0.1914 -0.1324 -0.1002 -0.0846 -0.0701 -0.0629 -0.0539 -0.0458 -0.0411 -0.0316 -0.0128 -0.0099 0.0118 0.0455 0.0685 0.0873 0.0932 0.1130 0.1138 0.1295 0.1650 0.1737 0.1795 0.1829 0.1884 0.1932 0.2228 0.2360 0.2826 0.2931 0.3076 0.3125 0.3290 0.3342 0.3461 0.3531 0.3726 0.3849 0.3991 0.4796 0.4937 0.5063 0.5199 0.5271 0.5384 0.5507 0.5580 0.5635 0.5740 0.5858 0.5959 0.6001 0.6295 0.6412 0.7009 0.7459 0.7546 0.7696 0.7804 0.7905 0.7942 0.8002 0.8056 0.8106 0.8128 0.8203 0.8354 0.8735 0.9339 0.9468 0.9575 0.9614 0.9979 1.0095 1.0149 1.0282 1.0744 1.0831 1.0925 1.1014 1.1145 1.1338 1.1590 1.1711 1.1810 1.2011 1.2102 1.2236 1.2715 1.2795 1.3009 1.3122 1.3152 1.3280 1.3414 1.3485 1.3549 1.3683 1.3736 1.3802 1.4050 1.4121 1.4297 1.4351 1.4460 1.4521 1.4558 1.4724 1.4772 1.5309 1.5400 1.5518 1.5581 1.5651 1.5679 1.5780 1.5818 1.6104 1.6301 1.6335 1.6564 1.6603 1.6649 1.6740 1.7079 1.7283 1.7332 1.7364 1.7393 1.7463 1.7559 1.7637 1.7678 1.7794 1.7870 1.7882 1.8023 1.8160 1.8243 1.8390 1.8444 1.8496 1.8541 1.8589 1.8624 1.8839 1.8869 1.9208 1.9271 1.9344 1.9348 1.9454 1.9750 2.0235 2.0419 2.0520 2.0831 2.0948 2.1495 2.3210 2.3253 2.3678 2.3735 2.5216 2.5257 2.5802 2.6086 2.6266 2.7988 3.0228 3.5547 3.6060 3.7573 3.8006 3.8119 3.9180 4.0796 4.2511 4.7611 4.8565 4.9370 5.1199 5.1301 5.1692 5.3128 5.3976 5.4763 5.6893 5.8361 6.1539 6.2220 6.3289 6.6856 6.8374 6.9058 6.9404 7.0533 7.1941 7.2932 7.3705 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8126 -13.6302 -7.4901 -7.3036 -6.2064 -5.8169 -4.8998 -4.8480 -4.8327 -4.0094 -4.0016 -3.9733 -3.6513 -3.3344 -3.0475 -2.9256 -2.7673 -2.5532 -2.3300 -2.2908 -2.2711 -2.0453 -2.0216 -2.0184 -2.0064 -1.9586 -1.9296 -1.9117 -1.8774 -1.8478 -1.8408 -1.8174 -1.7827 -1.7407 -1.6222 -1.6160 -1.5937 -1.5897 -1.5518 -1.5506 -1.5401 -1.4792 -1.4763 -1.4572 -1.4405 -1.4383 -1.4118 -1.4042 -1.3705 -1.3667 -1.3516 -1.3445 -1.3112 -1.3042 -1.3017 -1.2940 -1.2569 -1.2409 -1.2343 -1.1981 -1.1579 -1.1450 -1.0164 -1.0098 -0.9974 -0.9801 -0.9537 -0.9093 -0.8832 -0.8653 -0.8467 -0.8280 -0.7933 -0.7826 -0.7612 -0.7480 -0.7297 -0.6944 -0.6693 -0.5709 -0.5468 -0.5445 -0.5403 -0.5359 -0.5248 -0.5135 -0.4624 -0.4520 -0.4405 -0.4332 -0.4259 -0.3714 -0.3455 -0.3444 -0.2661 -0.2215 -0.2185 -0.1667 -0.1540 -0.1334 -0.1136 -0.0918 -0.0880 -0.0739 -0.0582 -0.0519 -0.0340 -0.0182 -0.0130 0.0171 0.0195 0.0259 0.0292 0.0370 0.1107 0.1165 0.1226 0.1330 0.1432 0.1617 0.1730 0.1793 0.1940 0.1998 0.2043 0.2213 0.2320 0.2430 0.2495 0.2552 0.2959 0.3012 0.3104 0.3120 0.3213 0.3503 0.3688 0.3727 0.3794 0.4002 0.4441 0.4749 0.4947 0.5004 0.5183 0.5333 0.5380 0.5603 0.5807 0.5971 0.6048 0.6076 0.6092 0.6137 0.6257 0.6429 0.6706 0.7159 0.7518 0.7571 0.7910 0.8038 0.8130 0.8308 0.8402 0.8434 0.8521 0.8537 0.8676 0.8714 0.8752 0.9061 0.9361 0.9580 0.9692 0.9851 1.0162 1.0242 1.0303 1.0336 1.0472 1.1104 1.1142 1.1196 1.1320 1.1446 1.1695 1.1977 1.2061 1.2125 1.2462 1.2571 1.2593 1.2686 1.2728 1.2790 1.2822 1.2883 1.3189 1.3316 1.3520 1.3745 1.3808 1.4309 1.4369 1.4436 1.4465 1.4543 1.4684 1.4932 1.5023 1.5103 1.5140 1.5182 1.5360 1.5439 1.5564 1.5651 1.5817 1.5977 1.6218 1.6434 1.6697 1.6801 1.6958 1.7056 1.7457 1.7688 1.7718 1.7859 1.7912 1.8033 1.8052 1.8101 1.8295 1.8348 1.8361 1.8420 1.8508 1.8577 1.8786 1.8914 1.9019 1.9071 1.9189 1.9212 1.9261 1.9272 1.9341 1.9431 1.9449 1.9502 1.9554 1.9598 1.9781 1.9922 2.0319 2.0345 2.0416 2.1052 2.5314 2.5768 2.6306 2.6471 2.7692 3.0869 3.2999 3.3483 3.7321 3.7374 3.9801 4.0467 4.0565 4.0891 4.3282 4.3644 4.4297 4.4574 4.4701 4.6056 4.6121 4.6943 5.2764 5.5191 5.6327 5.6667 5.7007 5.7114 5.8062 6.0668 6.0949 6.1271 6.2774 6.4115 6.5236 6.6107 6.6603 6.7346 6.9644 6.9917 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8126 -13.6302 -7.4883 -7.3041 -6.2644 -6.1092 -5.2132 -5.1517 -4.2672 -3.9144 -3.4491 -3.4392 -3.1474 -2.9213 -2.8247 -2.8089 -2.7817 -2.7287 -2.5420 -2.5358 -2.5044 -2.4663 -2.2519 -2.2437 -2.2032 -2.1103 -2.0976 -2.0435 -2.0312 -1.9179 -1.9042 -1.8947 -1.8762 -1.8350 -1.6960 -1.6543 -1.6445 -1.6161 -1.6095 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0.9609 0.9967 1.0059 1.0109 1.0371 1.0675 1.0833 1.0922 1.1014 1.1124 1.1370 1.1629 1.1721 1.1808 1.2001 1.2130 1.2213 1.2715 1.2777 1.3022 1.3138 1.3181 1.3268 1.3416 1.3502 1.3571 1.3663 1.3729 1.3837 1.3989 1.4093 1.4301 1.4406 1.4461 1.4509 1.4548 1.4721 1.4778 1.5313 1.5404 1.5482 1.5575 1.5636 1.5682 1.5745 1.5848 1.6068 1.6308 1.6392 1.6553 1.6591 1.6645 1.6768 1.7075 1.7269 1.7315 1.7364 1.7385 1.7458 1.7574 1.7627 1.7701 1.7760 1.7864 1.7888 1.8059 1.8165 1.8265 1.8393 1.8427 1.8494 1.8536 1.8587 1.8624 1.8839 1.8857 1.9196 1.9274 1.9345 1.9378 1.9468 1.9736 2.0203 2.0408 2.0502 2.0856 2.0959 2.1502 2.3190 2.3277 2.3676 2.3737 2.5176 2.5285 2.5627 2.6099 2.6319 2.8088 3.0223 3.5624 3.5972 3.7660 3.7937 3.8091 3.8854 4.0944 4.2565 4.7855 4.8396 4.9372 5.1196 5.1288 5.1718 5.2657 5.4206 5.5000 5.6590 5.8601 6.1262 6.2221 6.3116 6.7055 6.8413 6.9078 6.9467 7.0692 7.2032 7.3134 7.3621 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8125 -13.6302 -7.4899 -7.3034 -6.2073 -5.8156 -4.8981 -4.8500 -4.8327 -4.0226 -3.9949 -3.9707 -3.6457 -3.3292 -3.0749 -2.9127 -2.7492 -2.5611 -2.3318 -2.2833 -2.2816 -2.0450 -2.0203 -2.0183 -2.0059 -1.9626 -1.9215 -1.9125 -1.8781 -1.8566 -1.8327 -1.8204 -1.7830 -1.7388 -1.6202 -1.6137 -1.6041 -1.5857 -1.5568 -1.5481 -1.5384 -1.4812 -1.4744 -1.4446 -1.4414 -1.4373 -1.4282 -1.3973 -1.3761 -1.3690 -1.3516 -1.3341 -1.3109 -1.3030 -1.3006 -1.2939 -1.2574 -1.2418 -1.2334 -1.2026 -1.1569 -1.1484 -1.0245 -1.0121 -0.9973 -0.9855 -0.9517 -0.8965 -0.8789 -0.8716 -0.8373 -0.8290 -0.8192 -0.7655 -0.7619 -0.7327 -0.7216 -0.6959 -0.6839 -0.5676 -0.5537 -0.5508 -0.5379 -0.5366 -0.5204 -0.5164 -0.4621 -0.4474 -0.4413 -0.4386 -0.4271 -0.3702 -0.3450 -0.3440 -0.2651 -0.2215 -0.2184 -0.1684 -0.1526 -0.1319 -0.1171 -0.0943 -0.0881 -0.0714 -0.0580 -0.0498 -0.0352 -0.0222 -0.0087 0.0146 0.0213 0.0265 0.0327 0.0385 0.1010 0.1101 0.1217 0.1355 0.1367 0.1549 0.1611 0.1747 0.1909 0.2002 0.2059 0.2174 0.2346 0.2420 0.2576 0.2730 0.2916 0.3055 0.3116 0.3150 0.3475 0.3590 0.3669 0.3729 0.3793 0.4003 0.4448 0.4841 0.4976 0.5025 0.5161 0.5322 0.5419 0.5641 0.5751 0.6013 0.6064 0.6075 0.6086 0.6133 0.6179 0.6409 0.6669 0.6985 0.7416 0.7686 0.7865 0.8043 0.8127 0.8279 0.8432 0.8445 0.8540 0.8626 0.8660 0.8685 0.8879 0.9149 0.9336 0.9534 0.9695 0.9898 1.0123 1.0228 1.0275 1.0324 1.0551 1.1064 1.1163 1.1194 1.1258 1.1519 1.1647 1.1944 1.2038 1.2173 1.2360 1.2581 1.2610 1.2662 1.2734 1.2754 1.2824 1.2890 1.3195 1.3288 1.3415 1.3755 1.3819 1.4333 1.4358 1.4456 1.4515 1.4611 1.4680 1.4918 1.5061 1.5121 1.5155 1.5235 1.5304 1.5449 1.5544 1.5670 1.5759 1.5825 1.6183 1.6496 1.6776 1.6840 1.6967 1.7103 1.7459 1.7600 1.7708 1.7839 1.7939 1.7989 1.8072 1.8128 1.8283 1.8333 1.8378 1.8455 1.8524 1.8570 1.8725 1.8972 1.9022 1.9082 1.9173 1.9210 1.9251 1.9279 1.9346 1.9413 1.9481 1.9503 1.9586 1.9642 1.9707 1.9902 2.0273 2.0405 2.0450 2.0867 2.5271 2.5985 2.6246 2.6340 2.7789 3.0662 3.2937 3.3352 3.7316 3.7441 3.9627 4.0507 4.0805 4.1228 4.3246 4.3493 4.3914 4.4628 4.4928 4.5949 4.6081 4.7145 5.2710 5.6020 5.6518 5.6729 5.6978 5.7103 5.8149 6.0696 6.0961 6.1293 6.2231 6.4185 6.4856 6.6055 6.6230 6.6766 6.9722 7.0144 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8050 -13.6245 -7.4864 -7.2949 -6.5989 -6.2010 -5.5775 -4.2430 -3.7141 -3.7100 -3.6960 -3.6909 -3.0594 -2.9068 -2.8943 -2.8937 -2.8105 -2.5782 -2.1105 -2.1035 -2.0776 -2.0725 -1.9673 -1.9219 -1.9164 -1.9070 -1.9015 -1.8915 -1.8748 -1.8684 -1.8644 -1.8326 -1.8316 -1.7977 -1.3788 -1.3521 -1.2865 -1.2298 -1.1835 -1.1748 -1.1738 -1.1372 -1.1372 -1.0643 -1.0490 -1.0453 -1.0137 -0.8775 -0.8663 -0.8536 -0.8449 -0.8113 -0.7795 -0.7734 -0.7561 -0.6953 -0.6900 -0.5418 -0.5343 -0.5195 -0.5084 -0.4210 -0.3520 -0.3444 -0.3401 -0.3303 -0.2519 -0.2483 -0.2421 -0.2288 -0.2275 -0.2223 -0.2173 -0.2152 -0.2063 -0.1985 -0.1688 -0.1410 -0.1268 -0.1053 -0.0856 -0.0842 -0.0835 -0.0749 -0.0100 -0.0097 -0.0093 -0.0085 0.0939 0.1129 0.1170 0.1226 0.1348 0.1411 0.1509 0.1550 0.1584 0.3251 0.3279 0.3586 0.3593 0.3886 0.3960 0.4032 0.4527 0.4750 0.4881 0.4996 0.5164 0.5201 0.5321 0.5390 0.5393 0.5829 0.6108 0.6225 0.6376 0.6423 0.6619 0.6748 0.7153 0.7424 0.7583 0.7598 0.7662 0.7789 0.7851 0.8242 0.8292 0.8339 0.8546 0.9358 0.9549 0.9761 0.9840 0.9920 0.9946 0.9982 1.0087 1.0960 1.0987 1.1654 1.2338 1.2403 1.3030 1.3178 1.3284 1.3371 1.3576 1.3627 1.3655 1.3663 1.3664 1.3673 1.4088 1.4148 1.4251 1.4255 1.4286 1.4444 1.4488 1.4591 1.4941 1.5158 1.5292 1.5322 1.5395 1.5443 1.5503 1.5689 1.5836 1.6137 1.6178 1.6417 1.6463 1.6662 1.6675 1.6716 1.6784 1.6799 1.7082 1.7149 1.7247 1.7409 1.7557 1.7701 1.7727 1.7738 1.7816 1.7892 1.8012 1.8237 1.8342 1.8525 1.8668 1.8721 1.8762 1.8829 1.9245 1.9379 1.9494 1.9729 1.9846 2.0167 2.0235 2.0731 2.1136 2.1227 2.1298 2.1356 2.1396 2.1427 2.1461 2.1512 2.1581 2.1634 2.1719 2.2154 2.2231 2.2326 2.2773 2.3079 2.3383 2.4189 2.4677 2.4744 2.4925 2.5180 2.5191 2.5220 2.5290 2.5370 2.5473 2.5498 2.5504 2.5536 2.5601 2.5742 2.5793 2.5959 2.5974 2.6504 2.6712 2.6718 2.6807 2.6821 2.6889 2.7117 2.7672 2.7886 2.8045 2.8074 2.8224 2.8251 2.8335 2.8354 2.8367 2.8387 2.9580 3.0052 3.0308 3.0475 3.1116 3.1429 3.2147 3.2274 3.2333 3.2738 3.4593 3.6816 3.6976 3.7116 3.7680 3.9221 3.9256 3.9340 3.9425 4.2027 4.2229 4.2437 4.3374 4.4339 5.0086 5.3476 5.3578 5.5878 5.6387 5.6703 5.8564 5.9840 6.4831 6.7471 6.8518 6.9581 6.9952 7.0156 7.0755 7.1923 7.2133 7.2310 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8049 -13.6245 -7.4884 -7.2944 -6.2963 -6.1359 -5.2569 -5.1934 -4.2966 -3.9356 -3.4404 -3.4342 -3.1148 -2.8791 -2.7376 -2.7253 -2.7176 -2.6418 -2.4221 -2.3309 -2.3247 -2.3006 -1.9362 -1.9312 -1.9064 -1.8910 -1.8663 -1.7682 -1.6962 -1.6769 -1.6576 -1.6426 -1.5148 -1.4942 -1.3340 -1.2333 -1.2200 -1.2115 -1.1967 -1.1738 -1.1060 -1.0853 -1.0629 -1.0575 -1.0505 -1.0312 -0.9825 -0.8825 -0.8568 -0.8100 -0.8019 -0.7921 -0.7711 -0.7619 -0.7583 -0.7528 -0.7411 -0.7253 -0.6849 -0.6800 -0.6615 -0.6392 -0.5977 -0.5780 -0.4755 -0.4542 -0.3666 -0.3416 -0.3274 -0.3236 -0.3035 -0.2746 -0.2695 -0.2456 -0.2304 -0.2186 -0.2123 -0.2090 -0.1760 -0.1062 -0.0044 0.0259 0.0310 0.0501 0.0649 0.0684 0.0860 0.1046 0.1413 0.1511 0.1578 0.1726 0.1883 0.1919 0.1985 0.2079 0.2774 0.2854 0.3144 0.3372 0.4368 0.4522 0.4654 0.4693 0.4759 0.4888 0.4977 0.5086 0.5250 0.5322 0.5465 0.5505 0.5699 0.6171 0.6334 0.6489 0.6554 0.6631 0.7094 0.7174 0.7440 0.7520 0.7531 0.7601 0.7821 0.8002 0.8105 0.8307 0.8422 0.8582 0.9297 0.9492 0.9595 0.9755 0.9823 0.9879 1.0177 1.0355 1.0945 1.1030 1.1069 1.1251 1.1420 1.1515 1.1675 1.1721 1.1955 1.1968 1.2057 1.2136 1.2269 1.2443 1.2689 1.2822 1.2896 1.3398 1.3559 1.3679 1.3730 1.3802 1.3930 1.4204 1.4232 1.4376 1.4485 1.4595 1.4949 1.5215 1.5383 1.5518 1.5633 1.5681 1.5855 1.5993 1.6208 1.6405 1.6632 1.7020 1.7114 1.7213 1.7250 1.7501 1.7803 1.8002 1.8240 1.8274 1.8391 1.8571 1.8660 1.8869 1.8948 1.9174 1.9393 1.9675 1.9788 2.0138 2.0173 2.0195 2.0316 2.0537 2.0606 2.0770 2.0899 2.1180 2.1211 2.1424 2.1465 2.1563 2.1842 2.1914 2.2045 2.2088 2.2128 2.2213 2.2275 2.2302 2.2504 2.2755 2.3015 2.3309 2.3579 2.3643 2.3697 2.3763 2.3873 2.4038 2.4087 2.4188 2.4279 2.4344 2.4371 2.4499 2.4588 2.4672 2.4747 2.4943 2.5229 2.5300 2.5442 2.5646 2.5763 2.5843 2.5909 2.5990 2.6043 2.6077 2.6177 2.6423 2.6467 2.6826 2.6866 2.6959 2.7068 2.7615 2.8099 2.8284 2.8389 2.8798 2.9281 2.9325 2.9494 2.9628 2.9685 3.0558 3.0704 3.0897 3.1370 3.1810 3.2922 3.4863 3.8249 3.8885 3.9844 4.1383 4.1509 4.1983 4.3537 4.6196 4.9346 5.0277 5.0919 5.3827 5.4318 5.4591 5.4691 5.5908 5.6415 5.8541 6.0556 6.2085 6.3250 6.3561 6.8259 6.8885 6.9898 7.0277 7.1692 7.2861 7.3521 7.3650 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8048 -13.6251 -7.4881 -7.2966 -6.2071 -5.8628 -4.9401 -4.8861 -4.8700 -4.0257 -4.0178 -3.9831 -3.6614 -3.2831 -2.9878 -2.8748 -2.6761 -2.3748 -2.2018 -2.1210 -2.1013 -1.7137 -1.7066 -1.6974 -1.6918 -1.6746 -1.6328 -1.6187 -1.6060 -1.5786 -1.5664 -1.5073 -1.4794 -1.4472 -1.2174 -1.2105 -1.1953 -1.1800 -1.1687 -1.1657 -1.1239 -1.0893 -1.0559 -1.0174 -1.0035 -0.9898 -0.9659 -0.9564 -0.9525 -0.9442 -0.9325 -0.9033 -0.8274 -0.8259 -0.8067 -0.7850 -0.7694 -0.7576 -0.7543 -0.7000 -0.6632 -0.6316 -0.6257 -0.6205 -0.5747 -0.5687 -0.5341 -0.4831 -0.4269 -0.4245 -0.3076 -0.3002 -0.2876 -0.2648 -0.2604 -0.2409 -0.2137 -0.2090 -0.1558 -0.1314 -0.1134 -0.0707 -0.0648 -0.0519 -0.0266 0.0120 0.0853 0.0937 0.1352 0.1452 0.1734 0.1827 0.2307 0.2312 0.2864 0.3332 0.3588 0.3721 0.3833 0.3979 0.4144 0.4162 0.4262 0.4349 0.4643 0.5156 0.5177 0.5240 0.5297 0.5525 0.5567 0.5665 0.5707 0.5765 0.6131 0.6265 0.6713 0.7356 0.7469 0.7578 0.7645 0.7891 0.8084 0.8145 0.8316 0.8397 0.8470 0.8545 0.8617 0.8698 0.9283 0.9340 0.9643 0.9694 0.9712 0.9966 1.0037 1.0086 1.0128 1.0273 1.0468 1.0891 1.1249 1.1330 1.1377 1.1482 1.1521 1.1653 1.1729 1.1841 1.1861 1.2114 1.2287 1.2633 1.2710 1.2750 1.2908 1.2968 1.3876 1.3905 1.4156 1.4266 1.4316 1.4670 1.4764 1.4821 1.4892 1.4949 1.4986 1.5272 1.5274 1.5769 1.5915 1.5995 1.6047 1.6134 1.6403 1.6604 1.6760 1.6798 1.6827 1.7315 1.7360 1.7419 1.7524 1.7572 1.7762 1.8311 1.8704 1.8821 1.8890 1.8968 1.9063 1.9298 1.9353 1.9389 1.9563 1.9602 1.9651 1.9879 2.0030 2.0255 2.0564 2.0703 2.0708 2.0978 2.1108 2.1248 2.1556 2.1631 2.1763 2.1774 2.1852 2.1876 2.2134 2.2210 2.2313 2.2334 2.2560 2.2704 2.2833 2.3149 2.3196 2.3417 2.3830 2.4068 2.4246 2.4482 2.4683 2.4933 2.4998 2.5090 2.5176 2.5261 2.5365 2.5489 2.5497 2.5535 2.5624 2.5697 2.5903 2.6278 2.6374 2.6534 2.6578 2.6692 2.6745 2.6756 2.6875 2.6946 2.6999 2.7098 2.7205 2.7259 2.7420 2.7573 2.7612 2.8075 2.8144 2.8365 3.0427 3.0681 3.1507 3.1708 3.2065 3.4568 3.7421 3.7868 4.1831 4.1956 4.2686 4.3385 4.4498 4.4744 4.6163 4.6788 4.6834 4.7096 4.7137 4.8602 4.8759 4.9138 5.3445 5.6548 5.7799 5.9022 5.9431 5.9478 6.0051 6.1932 6.3485 6.3650 6.3684 6.4672 6.6323 6.6848 6.8187 6.9017 7.1425 7.1836 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8049 -13.6251 -7.4861 -7.2973 -6.2893 -6.1333 -5.2583 -5.1953 -4.2999 -3.9392 -3.4401 -3.4312 -3.1272 -2.8594 -2.7417 -2.7263 -2.7111 -2.6502 -2.4202 -2.3296 -2.3248 -2.2995 -1.9357 -1.9330 -1.9013 -1.8917 -1.8718 -1.7749 -1.6961 -1.6783 -1.6541 -1.6384 -1.5139 -1.4951 -1.3325 -1.2314 -1.2218 -1.2086 -1.1945 -1.1773 -1.1070 -1.0850 -1.0622 -1.0588 -1.0454 -1.0315 -0.9832 -0.8826 -0.8568 -0.8136 -0.8037 -0.7922 -0.7694 -0.7617 -0.7591 -0.7486 -0.7388 -0.7263 -0.6840 -0.6806 -0.6585 -0.6434 -0.6049 -0.5776 -0.4768 -0.4544 -0.3643 -0.3418 -0.3364 -0.3208 -0.3024 -0.2746 -0.2682 -0.2461 -0.2295 -0.2191 -0.2145 -0.2102 -0.1764 -0.1051 -0.0015 0.0246 0.0322 0.0497 0.0642 0.0696 0.0844 0.1054 0.1401 0.1486 0.1580 0.1738 0.1891 0.1961 0.2009 0.2076 0.2794 0.2851 0.3141 0.3365 0.4293 0.4539 0.4633 0.4719 0.4795 0.4861 0.4968 0.5031 0.5329 0.5373 0.5441 0.5490 0.5743 0.6117 0.6306 0.6482 0.6511 0.6627 0.7100 0.7204 0.7468 0.7523 0.7538 0.7606 0.7834 0.7955 0.8148 0.8307 0.8351 0.8559 0.9327 0.9481 0.9603 0.9721 0.9781 0.9942 1.0147 1.0354 1.0915 1.1055 1.1102 1.1247 1.1383 1.1545 1.1679 1.1744 1.1928 1.1978 1.2033 1.2148 1.2235 1.2441 1.2680 1.2791 1.2916 1.3468 1.3553 1.3670 1.3702 1.3830 1.3932 1.4191 1.4224 1.4296 1.4493 1.4551 1.5013 1.5218 1.5295 1.5505 1.5639 1.5671 1.5821 1.6036 1.6281 1.6411 1.6541 1.7020 1.7105 1.7239 1.7301 1.7432 1.7827 1.8013 1.8240 1.8248 1.8377 1.8539 1.8698 1.8878 1.8965 1.9211 1.9427 1.9652 1.9791 2.0083 2.0179 2.0195 2.0319 2.0487 2.0641 2.0782 2.0945 2.1152 2.1216 2.1405 2.1472 2.1595 2.1825 2.1970 2.2033 2.2076 2.2127 2.2208 2.2251 2.2301 2.2535 2.2758 2.2985 2.3329 2.3590 2.3636 2.3704 2.3762 2.3886 2.4029 2.4046 2.4187 2.4276 2.4327 2.4396 2.4521 2.4562 2.4645 2.4792 2.4950 2.5211 2.5297 2.5500 2.5658 2.5758 2.5838 2.5908 2.5983 2.6042 2.6079 2.6167 2.6423 2.6448 2.6823 2.6862 2.6970 2.7079 2.7522 2.8162 2.8269 2.8371 2.8812 2.9231 2.9348 2.9510 2.9602 2.9711 3.0505 3.0704 3.0831 3.1376 3.1858 3.3010 3.4865 3.8329 3.8794 3.9877 4.1087 4.1546 4.1943 4.3691 4.6210 4.9653 5.0229 5.0718 5.3831 5.4071 5.4569 5.4707 5.5870 5.6877 5.8192 6.0696 6.1959 6.3040 6.3531 6.8335 6.9045 6.9852 7.0458 7.1739 7.2699 7.3594 7.4126 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8048 -13.6251 -7.4879 -7.2965 -6.2081 -5.8614 -4.9386 -4.8872 -4.8707 -4.0380 -4.0115 -3.9809 -3.6560 -3.2775 -3.0205 -2.8611 -2.6496 -2.3867 -2.2063 -2.1142 -2.1120 -1.7080 -1.7050 -1.6971 -1.6909 -1.6731 -1.6308 -1.6187 -1.6116 -1.5802 -1.5708 -1.5085 -1.4791 -1.4467 -1.2195 -1.2077 -1.1956 -1.1796 -1.1713 -1.1650 -1.0975 -1.0849 -1.0584 -1.0243 -1.0060 -0.9878 -0.9788 -0.9528 -0.9514 -0.9453 -0.9294 -0.9025 -0.8323 -0.8240 -0.8125 -0.7978 -0.7645 -0.7580 -0.7480 -0.7084 -0.6583 -0.6288 -0.6260 -0.6217 -0.5736 -0.5686 -0.5259 -0.4833 -0.4398 -0.4173 -0.3140 -0.3085 -0.2860 -0.2648 -0.2597 -0.2230 -0.2127 -0.2103 -0.1564 -0.1329 -0.1093 -0.0744 -0.0604 -0.0532 -0.0230 -0.0053 0.0857 0.0914 0.1356 0.1431 0.1762 0.1799 0.2311 0.2321 0.2925 0.3337 0.3524 0.3770 0.3839 0.4014 0.4134 0.4154 0.4285 0.4349 0.4621 0.5073 0.5194 0.5286 0.5368 0.5518 0.5567 0.5661 0.5731 0.5780 0.6007 0.6346 0.6651 0.7278 0.7456 0.7588 0.7626 0.7793 0.7991 0.8057 0.8313 0.8424 0.8468 0.8585 0.8702 0.8986 0.9260 0.9566 0.9657 0.9699 0.9795 0.9930 1.0042 1.0068 1.0153 1.0288 1.0488 1.0812 1.1246 1.1300 1.1372 1.1451 1.1483 1.1651 1.1774 1.1854 1.1919 1.2017 1.2307 1.2560 1.2715 1.2738 1.2839 1.3051 1.3776 1.4036 1.4181 1.4250 1.4307 1.4637 1.4768 1.4813 1.4841 1.4875 1.5161 1.5260 1.5302 1.5675 1.5884 1.6009 1.6076 1.6149 1.6488 1.6592 1.6704 1.6775 1.6842 1.7201 1.7348 1.7480 1.7582 1.7609 1.7697 1.8258 1.8675 1.8854 1.8898 1.8960 1.9092 1.9157 1.9356 1.9437 1.9493 1.9565 1.9807 1.9873 1.9955 2.0307 2.0560 2.0678 2.0737 2.1013 2.1175 2.1374 2.1482 2.1693 2.1742 2.1768 2.1826 2.1872 2.1972 2.2215 2.2313 2.2394 2.2546 2.2704 2.2804 2.3107 2.3246 2.3412 2.3963 2.4037 2.4246 2.4373 2.4764 2.4861 2.4991 2.5132 2.5201 2.5223 2.5411 2.5476 2.5500 2.5520 2.5619 2.5718 2.5883 2.6346 2.6398 2.6465 2.6588 2.6654 2.6738 2.6792 2.6857 2.6930 2.7028 2.7073 2.7190 2.7333 2.7376 2.7531 2.7685 2.8047 2.8139 2.8221 3.0426 3.0685 3.1636 3.1699 3.2071 3.4337 3.7365 3.7756 4.1852 4.1998 4.2569 4.3813 4.4600 4.4681 4.6016 4.6607 4.6835 4.7027 4.7252 4.8444 4.8770 4.9468 5.3384 5.7386 5.7993 5.9058 5.9321 5.9428 6.0213 6.2103 6.3056 6.3597 6.3690 6.4716 6.5519 6.6766 6.8154 6.8367 7.1440 7.1814 the Fermi energy is 2.4845 ev ! total energy = -4875.90587720 Ry Harris-Foulkes estimate = -4875.90587720 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -71000.18488472 Ry hartree contribution = 36039.81840021 Ry xc contribution = -2022.19147028 Ry ewald contribution = 32108.97264320 Ry Dispersion Correction = -2.25898182 Ry smearing contrib. (-TS) = -0.06158379 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.64 Bohr mag/cell convergence has been achieved in 47 iterations negative rho (up, down): 6.382E-04 4.987E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003707 0.00041428 0.00794024 atom 2 type 1 force = -0.00020103 -0.00006037 0.00787829 atom 3 type 1 force = -0.00013121 0.00003381 0.00589581 atom 4 type 1 force = 0.00022196 0.00012149 0.00716963 atom 5 type 1 force = 0.00446568 0.00001617 -0.01805018 atom 6 type 1 force = 0.00309896 0.00037439 -0.01689196 atom 7 type 1 force = -0.00152889 0.00037158 0.00103360 atom 8 type 1 force = -0.00019627 -0.00066179 0.00003770 atom 9 type 1 force = -0.00097050 -0.00246880 0.00097250 atom 10 type 1 force = 0.00084822 0.00401618 0.00052160 atom 11 type 1 force = 0.00270861 -0.00100342 -0.00124711 atom 12 type 1 force = 0.00170310 -0.00034558 0.00101240 atom 13 type 1 force = -0.00001460 -0.00020847 0.00788847 atom 14 type 1 force = 0.00027685 -0.00000733 0.00783378 atom 15 type 1 force = 0.00000354 -0.00000873 0.00645004 atom 16 type 1 force = 0.00030393 -0.00002574 0.00597808 atom 17 type 1 force = 0.00158815 0.00100933 -0.01620595 atom 18 type 1 force = 0.00335351 0.00180907 -0.01638559 atom 19 type 1 force = -0.00009135 -0.00239522 -0.00026052 atom 20 type 1 force = 0.00112160 0.00182201 0.00221586 atom 21 type 1 force = -0.00079573 0.00059176 0.00021191 atom 22 type 1 force = 0.00003099 0.00119914 0.00025076 atom 23 type 1 force = 0.00076309 0.00139379 -0.00163758 atom 24 type 1 force = -0.00070663 0.00060386 0.00020611 atom 25 type 1 force = 0.00003504 -0.00010266 0.00781021 atom 26 type 1 force = 0.00046544 -0.00008233 0.00786801 atom 27 type 1 force = 0.00039000 0.00026013 0.00586978 atom 28 type 1 force = -0.00002697 0.00011965 0.00603015 atom 29 type 1 force = 0.00211644 0.00115280 -0.01494868 atom 30 type 1 force = 0.00229122 0.00265025 -0.01692848 atom 31 type 1 force = 0.00208101 0.00267796 0.00029907 atom 32 type 1 force = -0.00130334 0.00037234 0.00000123 atom 33 type 1 force = -0.00255010 -0.00188129 0.00220991 atom 34 type 1 force = -0.00197040 0.00129376 0.00004090 atom 35 type 1 force = -0.00403454 -0.00018405 0.00305478 atom 36 type 1 force = -0.00118074 0.00120097 -0.00052138 atom 37 type 1 force = -0.00001048 0.00027252 0.00779914 atom 38 type 1 force = -0.00008018 -0.00001860 0.00777783 atom 39 type 1 force = 0.00016414 -0.00007675 0.00600025 atom 40 type 1 force = -0.00008093 -0.00007467 0.00615355 atom 41 type 1 force = 0.00355805 0.00179316 -0.01657456 atom 42 type 1 force = 0.00265525 -0.00022240 -0.01529872 atom 43 type 1 force = 0.00019209 -0.00101615 0.00173794 atom 44 type 1 force = -0.00106465 -0.00089161 0.00166823 atom 45 type 1 force = 0.00034754 -0.00110224 -0.00082898 atom 46 type 1 force = -0.00247443 -0.00215459 -0.00095427 atom 47 type 1 force = -0.00216515 0.00090010 -0.00132357 atom 48 type 1 force = -0.00154116 -0.00260364 0.00188850 atom 49 type 2 force = -0.00525025 -0.00400158 -0.00072593 atom 50 type 2 force = 0.00021173 0.00172087 0.00326675 atom 51 type 3 force = -0.00110702 -0.00419426 0.00873356 atom 52 type 3 force = -0.00050413 -0.00077695 -0.00246348 atom 53 type 3 force = -0.00584178 -0.00003477 0.00167018 atom 54 type 3 force = 0.00086342 -0.00158735 -0.00212982 Total force = 0.019408 Total SCF correction = 0.000074 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.382E-04 4.987E-04 total stress (Ry/bohr**3) (kbar) P= -25.92 -0.00023795 0.00000067 -0.00002643 -35.00 0.10 -3.89 0.00000067 -0.00023905 -0.00001195 0.10 -35.16 -1.76 -0.00002643 -0.00001195 -0.00005161 -3.89 -1.76 -7.59 number of scf cycles = 23 number of bfgs steps = 22 energy old = -4875.9051593949 Ry energy new = -4875.9058772017 Ry CASE: energy _new < energy _old new trust radius = 0.0452410315 bohr new conv_thr = 0.0000000007 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.798430087 3.523296420 5.196930331 Ni 3.542671646 1.772726013 5.213008294 Ni 3.546053868 3.533159038 6.929643216 Ni 1.820736941 1.771871582 6.937510529 Ni 1.760394733 3.572876524 8.612973764 Ni 3.551384478 1.753671360 8.707585560 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.787772844 7.052692234 5.205308723 Ni 3.534753002 5.285902225 5.197782964 Ni 3.556578928 7.069919908 6.935216172 Ni 1.810921903 5.301512656 6.908370174 Ni 1.792127193 7.033921904 8.614624061 Ni 3.587518932 5.296265547 8.597552044 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.296045027 3.524387122 5.208524157 Ni 7.062061031 1.770986634 5.197252682 Ni 7.119304494 3.536911115 6.869306424 Ni 5.312836439 1.763059028 6.914431307 Ni 5.403869716 3.583670104 8.466248498 Ni 7.085327711 1.780206665 8.593537858 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.291236456 7.052825445 5.192995123 Ni 7.060877004 5.296908760 5.195289676 Ni 7.078211486 7.065813392 6.904107966 Ni 5.313463758 5.328198545 6.877588664 Ni 5.341350726 7.046333335 8.600618238 Ni 7.076353580 5.319050591 8.575721304 N 4.094733419 2.471139326 10.528819240 N 3.039104976 3.209329881 11.194884375 H 4.828324612 3.177757936 10.286365662 H 4.550653470 1.765769011 11.126315711 H 3.367714565 3.479220109 12.128154442 H 2.223942344 2.590061577 11.272058887 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001080 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001080 negative rho (up, down): 6.572E-04 5.042E-04 total cpu time spent up to now is 14362.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.906E-04 5.256E-04 total cpu time spent up to now is 14383.2 secs total energy = -4875.90343213 Ry Harris-Foulkes estimate = -4875.90666565 Ry estimated scf accuracy < 0.00957006 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 6.9 negative rho (up, down): 6.965E-04 6.244E-04 total cpu time spent up to now is 14398.9 secs total energy = -4875.85376908 Ry Harris-Foulkes estimate = -4875.95413084 Ry estimated scf accuracy < 10.16044941 Ry total magnetization = 29.46 Bohr mag/cell absolute magnetization = 34.21 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 8.5 negative rho (up, down): 7.011E-04 6.141E-04 total cpu time spent up to now is 14414.6 secs total energy = -4875.89792007 Ry Harris-Foulkes estimate = -4875.91467566 Ry estimated scf accuracy < 1.39707967 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.59 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 5.8 negative rho (up, down): 7.078E-04 6.028E-04 total cpu time spent up to now is 14427.3 secs total energy = -4875.90600770 Ry Harris-Foulkes estimate = -4875.90689669 Ry estimated scf accuracy < 0.02307712 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 1.0 negative rho (up, down): 7.022E-04 5.845E-04 total cpu time spent up to now is 14434.5 secs total energy = -4875.90644749 Ry Harris-Foulkes estimate = -4875.90651109 Ry estimated scf accuracy < 0.00080798 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 1.1 negative rho (up, down): 6.703E-04 5.382E-04 total cpu time spent up to now is 14441.8 secs total energy = -4875.90646010 Ry Harris-Foulkes estimate = -4875.90653024 Ry estimated scf accuracy < 0.00105887 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 2.0 negative rho (up, down): 6.626E-04 5.251E-04 total cpu time spent up to now is 14449.8 secs total energy = -4875.90647030 Ry Harris-Foulkes estimate = -4875.90653264 Ry estimated scf accuracy < 0.00101704 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 1.0 negative rho (up, down): 6.563E-04 5.155E-04 total cpu time spent up to now is 14456.9 secs total energy = -4875.90649977 Ry Harris-Foulkes estimate = -4875.90651433 Ry estimated scf accuracy < 0.00024670 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 1.0 negative rho (up, down): 6.465E-04 5.051E-04 total cpu time spent up to now is 14464.1 secs total energy = -4875.90650763 Ry Harris-Foulkes estimate = -4875.90651936 Ry estimated scf accuracy < 0.00025318 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 1.0 negative rho (up, down): 6.443E-04 5.023E-04 total cpu time spent up to now is 14471.3 secs total energy = -4875.90651016 Ry Harris-Foulkes estimate = -4875.90652457 Ry estimated scf accuracy < 0.00026017 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.009E-04 total cpu time spent up to now is 14478.4 secs total energy = -4875.90651627 Ry Harris-Foulkes estimate = -4875.90651996 Ry estimated scf accuracy < 0.00003052 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.18E-09, avg # of iterations = 1.1 negative rho (up, down): 6.417E-04 4.995E-04 total cpu time spent up to now is 14485.6 secs total energy = -4875.90650713 Ry Harris-Foulkes estimate = -4875.90653144 Ry estimated scf accuracy < 0.00121119 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 4.994E-04 total cpu time spent up to now is 14492.7 secs total energy = -4875.90651405 Ry Harris-Foulkes estimate = -4875.90652584 Ry estimated scf accuracy < 0.00110444 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.400E-04 4.988E-04 total cpu time spent up to now is 14499.8 secs total energy = -4875.90651545 Ry Harris-Foulkes estimate = -4875.90652647 Ry estimated scf accuracy < 0.00050754 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 4.987E-04 total cpu time spent up to now is 14507.0 secs total energy = -4875.90652152 Ry Harris-Foulkes estimate = -4875.90652187 Ry estimated scf accuracy < 0.00000793 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.389E-04 4.988E-04 total cpu time spent up to now is 14514.1 secs total energy = -4875.90652143 Ry Harris-Foulkes estimate = -4875.90652250 Ry estimated scf accuracy < 0.00002212 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 1.6 negative rho (up, down): 6.386E-04 4.987E-04 total cpu time spent up to now is 14521.8 secs total energy = -4875.90652188 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000607 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 1.0 negative rho (up, down): 6.384E-04 4.987E-04 total cpu time spent up to now is 14529.0 secs total energy = -4875.90652207 Ry Harris-Foulkes estimate = -4875.90652222 Ry estimated scf accuracy < 0.00000261 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-10, avg # of iterations = 1.0 negative rho (up, down): 6.383E-04 4.988E-04 total cpu time spent up to now is 14536.1 secs total energy = -4875.90652204 Ry Harris-Foulkes estimate = -4875.90652233 Ry estimated scf accuracy < 0.00000575 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-10, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.988E-04 total cpu time spent up to now is 14543.3 secs total energy = -4875.90652216 Ry Harris-Foulkes estimate = -4875.90652222 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.988E-04 total cpu time spent up to now is 14550.5 secs total energy = -4875.90652217 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000155 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.987E-04 total cpu time spent up to now is 14557.6 secs total energy = -4875.90652218 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.987E-04 total cpu time spent up to now is 14564.7 secs total energy = -4875.90652218 Ry Harris-Foulkes estimate = -4875.90652227 Ry estimated scf accuracy < 0.00000764 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.987E-04 total cpu time spent up to now is 14571.8 secs total energy = -4875.90652212 Ry Harris-Foulkes estimate = -4875.90652234 Ry estimated scf accuracy < 0.00001121 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.987E-04 total cpu time spent up to now is 14579.0 secs total energy = -4875.90652223 Ry Harris-Foulkes estimate = -4875.90652224 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.987E-04 total cpu time spent up to now is 14586.2 secs total energy = -4875.90652223 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-11, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.987E-04 total cpu time spent up to now is 14593.4 secs total energy = -4875.90652224 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.986E-04 total cpu time spent up to now is 14600.6 secs total energy = -4875.90652224 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.986E-04 total cpu time spent up to now is 14607.7 secs total energy = -4875.90652224 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.986E-04 total cpu time spent up to now is 14614.9 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.986E-04 total cpu time spent up to now is 14622.1 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.986E-04 total cpu time spent up to now is 14629.3 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.986E-04 total cpu time spent up to now is 14636.4 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000104 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.986E-04 total cpu time spent up to now is 14643.6 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.986E-04 total cpu time spent up to now is 14650.7 secs total energy = -4875.90652224 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000118 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.986E-04 total cpu time spent up to now is 14657.8 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14664.9 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14672.1 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14679.2 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14686.4 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14693.6 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.91E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14700.9 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14708.1 secs total energy = -4875.90652225 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14715.3 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652225 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14722.4 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14729.6 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14736.7 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 9.0E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14744.0 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14751.1 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14758.4 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 6.2E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14765.6 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14772.8 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14779.9 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14787.1 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14794.2 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14801.4 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 5.9E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14808.6 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.87E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14815.7 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 4.1E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.87E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14822.9 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.55E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14830.0 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14837.2 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 7.7E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14844.4 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14851.5 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14858.6 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14865.8 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14872.9 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 total cpu time spent up to now is 14880.1 secs total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.985E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7181 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6517 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6535 constr: 0.0000 atom: 5 charge: 7.3431 magn: 0.6131 constr: 0.0000 atom: 6 charge: 7.3429 magn: 0.6217 constr: 0.0000 atom: 7 charge: 7.3266 magn: 0.6085 constr: 0.0000 atom: 8 charge: 7.3315 magn: 0.6180 constr: 0.0000 atom: 9 charge: 7.2730 magn: 0.6439 constr: 0.0000 atom: 10 charge: 7.2833 magn: 0.6253 constr: 0.0000 atom: 11 charge: 7.0726 magn: 0.6798 constr: 0.0000 atom: 12 charge: 7.2304 magn: 0.5887 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7177 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7164 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6509 constr: 0.0000 atom: 16 charge: 7.3377 magn: 0.6459 constr: 0.0000 atom: 17 charge: 7.3429 magn: 0.6196 constr: 0.0000 atom: 18 charge: 7.3430 magn: 0.6087 constr: 0.0000 atom: 19 charge: 7.3298 magn: 0.6197 constr: 0.0000 atom: 20 charge: 7.3268 magn: 0.6171 constr: 0.0000 atom: 21 charge: 7.2971 magn: 0.6220 constr: 0.0000 atom: 22 charge: 7.2737 magn: 0.6272 constr: 0.0000 atom: 23 charge: 7.2698 magn: 0.7063 constr: 0.0000 atom: 24 charge: 7.2540 magn: 0.6865 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7217 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7188 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6524 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6459 constr: 0.0000 atom: 29 charge: 7.3427 magn: 0.6135 constr: 0.0000 atom: 30 charge: 7.3427 magn: 0.6208 constr: 0.0000 atom: 31 charge: 7.3308 magn: 0.6058 constr: 0.0000 atom: 32 charge: 7.3275 magn: 0.6218 constr: 0.0000 atom: 33 charge: 7.2553 magn: 0.6241 constr: 0.0000 atom: 34 charge: 7.2928 magn: 0.6397 constr: 0.0000 atom: 35 charge: 7.1038 magn: 0.6011 constr: 0.0000 atom: 36 charge: 7.2667 magn: 0.6814 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7183 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7207 constr: 0.0000 atom: 39 charge: 7.3375 magn: 0.6509 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6459 constr: 0.0000 atom: 41 charge: 7.3429 magn: 0.6148 constr: 0.0000 atom: 42 charge: 7.3428 magn: 0.6129 constr: 0.0000 atom: 43 charge: 7.3276 magn: 0.6094 constr: 0.0000 atom: 44 charge: 7.3268 magn: 0.6211 constr: 0.0000 atom: 45 charge: 7.3017 magn: 0.6305 constr: 0.0000 atom: 46 charge: 7.2733 magn: 0.6225 constr: 0.0000 atom: 47 charge: 7.2629 magn: 0.6970 constr: 0.0000 atom: 48 charge: 7.2282 magn: 0.6948 constr: 0.0000 atom: 49 charge: 0.6514 magn: -0.0002 constr: 0.0000 atom: 50 charge: 0.9339 magn: -0.0008 constr: 0.0000 atom: 51 charge: 0.0826 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.2842 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.4152 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.3850 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 14887.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7977 -13.6627 -7.4746 -7.3002 -6.5450 -6.2058 -5.5301 -4.2096 -3.7016 -3.6958 -3.6812 -3.6766 -3.1052 -2.9257 -2.9128 -2.9115 -2.8497 -2.6720 -2.4395 -2.4314 -2.4174 -2.4113 -2.2325 -2.2167 -2.2130 -2.1559 -2.1550 -2.1364 -2.1004 -2.0997 -2.0221 -2.0124 -2.0068 -1.9406 -1.7624 -1.7534 -1.7480 -1.7136 -1.7133 -1.5561 -1.4990 -1.4731 -1.4730 -1.4046 -1.3744 -1.3637 -1.3605 -1.3433 -1.3345 -1.3296 -1.2276 -1.2244 -1.2112 -1.2042 -1.1825 -1.1681 -1.0162 -0.9349 -0.9261 -0.9241 -0.9213 -0.9166 -0.9149 -0.9069 -0.8963 -0.8625 -0.7913 -0.7849 -0.7756 -0.7734 -0.7693 -0.7605 -0.7548 -0.7451 -0.7431 -0.7216 -0.6964 -0.6901 -0.6861 -0.6816 -0.6678 -0.6591 -0.6457 -0.6281 -0.5623 -0.5622 -0.5614 -0.5590 -0.4809 -0.4071 -0.3884 -0.3855 -0.3782 -0.3439 -0.3356 -0.3278 -0.3234 -0.2004 -0.1964 -0.1906 -0.1830 -0.1700 -0.1638 -0.1405 -0.1225 -0.1104 -0.0604 -0.0573 -0.0458 -0.0417 -0.0383 -0.0342 -0.0152 -0.0013 0.0171 0.0338 0.0470 0.0521 0.0545 0.0815 0.0986 0.1064 0.1117 0.1797 0.1813 0.1975 0.2022 0.2064 0.2150 0.2278 0.2454 0.3405 0.3516 0.3538 0.3733 0.3910 0.3931 0.5164 0.5348 0.5628 0.5684 0.5849 0.6046 0.6446 0.6490 0.6498 0.6506 0.6508 0.6872 0.6973 0.7079 0.7218 0.7368 0.7388 0.7421 0.7502 0.7664 0.7870 0.8109 0.8207 0.8476 0.8621 0.8691 0.8749 0.9019 0.9249 0.9286 0.9362 0.9421 0.9583 0.9626 0.9663 0.9690 0.9759 0.9915 1.0122 1.0153 1.0404 1.0441 1.0463 1.0586 1.0675 1.0743 1.0890 1.1200 1.1252 1.1406 1.1566 1.1600 1.1650 1.1682 1.1843 1.1972 1.2184 1.2203 1.2258 1.2360 1.2628 1.3235 1.3338 1.3367 1.3704 1.3858 1.3882 1.3921 1.3972 1.4024 1.4045 1.4085 1.4140 1.4175 1.5007 1.5446 1.5511 1.5658 1.5760 1.5879 1.5988 1.6033 1.6250 1.6603 1.6701 1.7047 1.7128 1.7334 1.7380 1.7458 1.7479 1.7558 1.7628 1.7642 1.7949 1.8003 1.8247 1.8321 1.8515 1.8888 1.8921 1.8980 1.9051 1.9152 1.9226 1.9241 1.9284 1.9320 1.9387 1.9521 2.0148 2.0203 2.0231 2.0313 2.0351 2.0391 2.0507 2.0537 2.0642 2.0704 2.1389 2.3054 2.3075 2.6356 2.6446 2.6630 2.6701 2.6993 2.7103 2.7483 2.8252 3.2333 3.2759 3.2869 3.3049 3.3641 3.4255 3.4584 3.4605 3.4890 3.7688 3.7891 3.8151 4.0161 4.3718 4.9976 5.3226 5.3282 5.3484 5.3836 5.4239 5.6598 5.9603 6.5040 6.6332 6.7425 6.8805 6.9172 6.9631 7.0310 7.0336 7.0396 7.0747 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7976 -13.6628 -7.4764 -7.2998 -6.2750 -6.1111 -5.2088 -5.1442 -4.2609 -3.9089 -3.4432 -3.4356 -3.1346 -2.9359 -2.8151 -2.8021 -2.7831 -2.7180 -2.5391 -2.5330 -2.4973 -2.4669 -2.2485 -2.2381 -2.1989 -2.1106 -2.0897 -2.0348 -2.0225 -1.9154 -1.9026 -1.8927 -1.8691 -1.8377 -1.6947 -1.6503 -1.6377 -1.6122 -1.6041 -1.5720 -1.5598 -1.5466 -1.5257 -1.4495 -1.4179 -1.3464 -1.3242 -1.3210 -1.3109 -1.3051 -1.2924 -1.2811 -1.2538 -1.2219 -1.2143 -1.1944 -1.1758 -1.1664 -1.1326 -1.1225 -1.1132 -1.0978 -1.0487 -1.0345 -1.0212 -0.9512 -0.8823 -0.8700 -0.8402 -0.7897 -0.7769 -0.7438 -0.7409 -0.7345 -0.7285 -0.7272 -0.7191 -0.7128 -0.7012 -0.6587 -0.5582 -0.5451 -0.5073 -0.4996 -0.4725 -0.4568 -0.4312 -0.4263 -0.3726 -0.3628 -0.3387 -0.3351 -0.3319 -0.3256 -0.3060 -0.2974 -0.2824 -0.2698 -0.2306 -0.1968 -0.1893 -0.1300 -0.0951 -0.0807 -0.0662 -0.0596 -0.0509 -0.0437 -0.0377 -0.0294 -0.0117 -0.0077 0.0147 0.0497 0.0714 0.0889 0.0954 0.1153 0.1165 0.1323 0.1651 0.1745 0.1808 0.1842 0.1895 0.1956 0.2238 0.2365 0.2843 0.2952 0.3097 0.3137 0.3292 0.3341 0.3469 0.3529 0.3712 0.3828 0.4000 0.4810 0.4956 0.5065 0.5197 0.5278 0.5393 0.5511 0.5592 0.5636 0.5737 0.5849 0.5954 0.6004 0.6294 0.6410 0.7008 0.7468 0.7553 0.7704 0.7823 0.7917 0.7956 0.8014 0.8077 0.8122 0.8145 0.8217 0.8371 0.8738 0.9344 0.9464 0.9578 0.9622 0.9988 1.0100 1.0160 1.0291 1.0742 1.0839 1.0933 1.1010 1.1136 1.1338 1.1597 1.1718 1.1811 1.2017 1.2106 1.2252 1.2702 1.2793 1.3008 1.3117 1.3150 1.3281 1.3411 1.3482 1.3544 1.3678 1.3736 1.3800 1.4047 1.4119 1.4297 1.4345 1.4454 1.4517 1.4557 1.4725 1.4774 1.5310 1.5394 1.5519 1.5576 1.5645 1.5677 1.5778 1.5813 1.6102 1.6295 1.6329 1.6563 1.6602 1.6641 1.6733 1.7066 1.7277 1.7326 1.7357 1.7388 1.7450 1.7553 1.7632 1.7671 1.7786 1.7865 1.7879 1.8017 1.8156 1.8233 1.8383 1.8437 1.8490 1.8533 1.8592 1.8621 1.8838 1.8860 1.9197 1.9253 1.9334 1.9345 1.9452 1.9741 2.0224 2.0403 2.0498 2.0827 2.0947 2.1486 2.3207 2.3250 2.3674 2.3732 2.5204 2.5249 2.5778 2.6063 2.6245 2.7971 3.0211 3.5527 3.6045 3.7550 3.7978 3.8114 3.9141 4.0763 4.2478 4.7599 4.8553 4.9354 5.1208 5.1313 5.1686 5.3073 5.3936 5.4707 5.6851 5.8320 6.1541 6.2254 6.3290 6.6836 6.8338 6.9053 6.9339 7.0499 7.1914 7.2924 7.3713 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7975 -13.6634 -7.4758 -7.3022 -6.2154 -5.8115 -4.8961 -4.8421 -4.8266 -4.0071 -3.9972 -3.9672 -3.6489 -3.3307 -3.0467 -2.9226 -2.7636 -2.5498 -2.3270 -2.2847 -2.2659 -2.0385 -2.0157 -2.0120 -2.0013 -1.9551 -1.9271 -1.9067 -1.8710 -1.8438 -1.8373 -1.8136 -1.7817 -1.7398 -1.6168 -1.6119 -1.5882 -1.5833 -1.5478 -1.5474 -1.5348 -1.4736 -1.4717 -1.4509 -1.4355 -1.4338 -1.4071 -1.3993 -1.3691 -1.3638 -1.3515 -1.3403 -1.3082 -1.3039 -1.3004 -1.2929 -1.2538 -1.2356 -1.2287 -1.1952 -1.1545 -1.1411 -1.0141 -1.0071 -0.9925 -0.9760 -0.9535 -0.9137 -0.8807 -0.8681 -0.8439 -0.8245 -0.7960 -0.7766 -0.7578 -0.7492 -0.7292 -0.6915 -0.6711 -0.5652 -0.5436 -0.5416 -0.5384 -0.5335 -0.5204 -0.5114 -0.4606 -0.4491 -0.4366 -0.4293 -0.4239 -0.3697 -0.3452 -0.3440 -0.2600 -0.2195 -0.2163 -0.1631 -0.1494 -0.1288 -0.1124 -0.0892 -0.0839 -0.0725 -0.0562 -0.0510 -0.0333 -0.0148 -0.0107 0.0187 0.0223 0.0271 0.0297 0.0376 0.1143 0.1192 0.1232 0.1344 0.1446 0.1662 0.1744 0.1838 0.1973 0.2014 0.2058 0.2231 0.2339 0.2430 0.2506 0.2573 0.2961 0.3017 0.3100 0.3124 0.3226 0.3527 0.3689 0.3720 0.3789 0.3976 0.4462 0.4747 0.4943 0.5030 0.5166 0.5340 0.5391 0.5611 0.5809 0.5978 0.6060 0.6078 0.6109 0.6160 0.6259 0.6422 0.6707 0.7170 0.7528 0.7581 0.7925 0.8043 0.8129 0.8324 0.8406 0.8431 0.8519 0.8552 0.8669 0.8725 0.8748 0.9083 0.9384 0.9572 0.9682 0.9845 1.0161 1.0257 1.0316 1.0345 1.0467 1.1099 1.1146 1.1225 1.1325 1.1427 1.1693 1.1991 1.2061 1.2128 1.2462 1.2567 1.2594 1.2668 1.2727 1.2797 1.2823 1.2878 1.3196 1.3315 1.3517 1.3740 1.3810 1.4310 1.4360 1.4432 1.4458 1.4544 1.4681 1.4928 1.5020 1.5101 1.5138 1.5178 1.5352 1.5438 1.5550 1.5641 1.5823 1.5974 1.6213 1.6429 1.6688 1.6790 1.6958 1.7052 1.7452 1.7683 1.7709 1.7851 1.7906 1.8029 1.8051 1.8102 1.8288 1.8342 1.8357 1.8416 1.8501 1.8565 1.8775 1.8903 1.9016 1.9061 1.9182 1.9207 1.9257 1.9268 1.9335 1.9416 1.9436 1.9488 1.9540 1.9585 1.9760 1.9912 2.0308 2.0329 2.0406 2.1056 2.5293 2.5756 2.6313 2.6469 2.7667 3.0851 3.2989 3.3475 3.7341 3.7374 3.9748 4.0443 4.0565 4.0879 4.3263 4.3620 4.4277 4.4554 4.4673 4.6078 4.6144 4.6910 5.2761 5.5113 5.6307 5.6664 5.6986 5.7083 5.8028 6.0643 6.0964 6.1260 6.2754 6.4120 6.5226 6.6090 6.6600 6.7326 6.9623 6.9905 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7976 -13.6634 -7.4741 -7.3027 -6.2663 -6.1106 -5.2099 -5.1461 -4.2640 -3.9123 -3.4416 -3.4339 -3.1456 -2.9192 -2.8177 -2.8026 -2.7783 -2.7247 -2.5388 -2.5318 -2.5000 -2.4622 -2.2478 -2.2394 -2.1971 -2.1068 -2.0930 -2.0377 -2.0260 -1.9171 -1.9019 -1.8913 -1.8727 -1.8318 -1.6928 -1.6504 -1.6380 -1.6113 -1.6038 -1.5699 -1.5632 -1.5478 -1.5256 -1.4445 -1.4194 -1.3475 -1.3275 -1.3245 -1.3117 -1.3039 -1.2863 -1.2805 -1.2538 -1.2203 -1.2120 -1.1973 -1.1774 -1.1655 -1.1338 -1.1204 -1.1105 -1.0983 -1.0492 -1.0343 -1.0226 -0.9507 -0.8823 -0.8645 -0.8488 -0.7911 -0.7810 -0.7507 -0.7415 -0.7370 -0.7288 -0.7261 -0.7181 -0.7079 -0.7019 -0.6569 -0.5573 -0.5413 -0.5076 -0.5006 -0.4734 -0.4560 -0.4311 -0.4270 -0.3727 -0.3622 -0.3383 -0.3373 -0.3333 -0.3225 -0.3044 -0.2970 -0.2811 -0.2665 -0.2310 -0.1981 -0.1882 -0.1327 -0.0949 -0.0840 -0.0686 -0.0641 -0.0512 -0.0395 -0.0281 -0.0253 -0.0179 -0.0112 0.0203 0.0448 0.0654 0.0873 0.0954 0.1142 0.1176 0.1394 0.1622 0.1741 0.1803 0.1838 0.1895 0.1953 0.2245 0.2374 0.2777 0.2987 0.3073 0.3164 0.3274 0.3336 0.3461 0.3494 0.3762 0.3792 0.4023 0.4781 0.4979 0.5086 0.5207 0.5276 0.5384 0.5466 0.5586 0.5664 0.5757 0.5831 0.5937 0.5986 0.6311 0.6414 0.7012 0.7457 0.7638 0.7698 0.7798 0.7909 0.7962 0.8036 0.8103 0.8123 0.8164 0.8216 0.8377 0.8650 0.9337 0.9439 0.9557 0.9616 0.9970 1.0065 1.0122 1.0380 1.0683 1.0841 1.0936 1.1010 1.1123 1.1364 1.1631 1.1726 1.1810 1.2002 1.2135 1.2228 1.2705 1.2776 1.3022 1.3134 1.3175 1.3267 1.3416 1.3494 1.3561 1.3658 1.3730 1.3832 1.3984 1.4094 1.4303 1.4400 1.4459 1.4511 1.4546 1.4722 1.4777 1.5313 1.5400 1.5481 1.5574 1.5634 1.5675 1.5745 1.5844 1.6071 1.6300 1.6387 1.6551 1.6593 1.6638 1.6762 1.7061 1.7264 1.7306 1.7355 1.7379 1.7450 1.7565 1.7620 1.7693 1.7756 1.7861 1.7882 1.8051 1.8160 1.8255 1.8388 1.8420 1.8488 1.8527 1.8591 1.8620 1.8838 1.8848 1.9181 1.9264 1.9342 1.9365 1.9463 1.9726 2.0191 2.0394 2.0488 2.0850 2.0957 2.1491 2.3189 2.3275 2.3671 2.3732 2.5165 2.5278 2.5596 2.6076 2.6301 2.8060 3.0211 3.5611 3.5945 3.7616 3.7916 3.8092 3.8821 4.0906 4.2543 4.7842 4.8384 4.9363 5.1205 5.1295 5.1714 5.2604 5.4153 5.4955 5.6534 5.8564 6.1240 6.2256 6.3105 6.7036 6.8390 6.9081 6.9450 7.0641 7.2014 7.3101 7.3615 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7975 -13.6633 -7.4757 -7.3021 -6.2162 -5.8103 -4.8946 -4.8440 -4.8267 -4.0195 -3.9904 -3.9649 -3.6438 -3.3260 -3.0717 -2.9107 -2.7476 -2.5571 -2.3285 -2.2775 -2.2758 -2.0384 -2.0146 -2.0117 -2.0005 -1.9590 -1.9187 -1.9081 -1.8714 -1.8526 -1.8294 -1.8165 -1.7820 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0.8443 0.8541 0.8620 0.8662 0.8686 0.8902 0.9170 0.9360 0.9532 0.9689 0.9909 1.0124 1.0228 1.0276 1.0324 1.0561 1.1066 1.1171 1.1210 1.1251 1.1514 1.1645 1.1947 1.2044 1.2179 1.2361 1.2579 1.2609 1.2654 1.2725 1.2753 1.2825 1.2886 1.3200 1.3290 1.3414 1.3753 1.3818 1.4325 1.4352 1.4452 1.4513 1.4601 1.4682 1.4910 1.5056 1.5122 1.5147 1.5230 1.5305 1.5445 1.5539 1.5661 1.5753 1.5832 1.6179 1.6492 1.6765 1.6833 1.6960 1.7102 1.7454 1.7588 1.7698 1.7838 1.7929 1.7985 1.8070 1.8127 1.8279 1.8329 1.8372 1.8446 1.8516 1.8560 1.8716 1.8963 1.9022 1.9071 1.9166 1.9205 1.9245 1.9275 1.9341 1.9397 1.9467 1.9492 1.9571 1.9626 1.9689 1.9892 2.0255 2.0398 2.0442 2.0872 2.5243 2.5975 2.6249 2.6349 2.7769 3.0637 3.2923 3.3348 3.7322 3.7453 3.9588 4.0501 4.0802 4.1195 4.3216 4.3481 4.3895 4.4616 4.4887 4.5968 4.6102 4.7105 5.2705 5.5969 5.6482 5.6726 5.6969 5.7062 5.8112 6.0699 6.0977 6.1276 6.2194 6.4186 6.4858 6.6040 6.6224 6.6762 6.9711 7.0118 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7900 -13.6577 -7.4721 -7.2936 -6.5927 -6.2102 -5.5757 -4.2411 -3.7075 -3.7032 -3.6900 -3.6849 -3.0577 -2.9038 -2.8914 -2.8899 -2.8076 -2.5774 -2.1035 -2.0962 -2.0710 -2.0656 -1.9613 -1.9163 -1.9098 -1.9042 -1.8987 -1.8895 -1.8739 -1.8621 -1.8575 -1.8316 -1.8307 -1.7936 -1.3739 -1.3506 -1.2850 -1.2222 -1.1763 -1.1692 -1.1681 -1.1372 -1.1372 -1.0608 -1.0465 -1.0414 -1.0088 -0.8771 -0.8627 -0.8503 -0.8412 -0.8062 -0.7781 -0.7698 -0.7522 -0.7097 -0.6919 -0.5402 -0.5330 -0.5175 -0.5051 -0.4170 -0.3443 -0.3378 -0.3353 -0.3250 -0.2467 -0.2441 -0.2384 -0.2252 -0.2211 -0.2182 -0.2134 -0.2094 -0.2010 -0.1932 -0.1610 -0.1334 -0.1197 -0.1004 -0.0840 -0.0828 -0.0814 -0.0673 -0.0102 -0.0099 -0.0094 -0.0086 0.0975 0.1174 0.1200 0.1256 0.1390 0.1451 0.1534 0.1564 0.1606 0.3262 0.3281 0.3586 0.3592 0.3935 0.4009 0.4073 0.4559 0.4766 0.4898 0.5008 0.5182 0.5234 0.5337 0.5399 0.5430 0.5872 0.6168 0.6297 0.6429 0.6472 0.6650 0.6774 0.7183 0.7467 0.7608 0.7627 0.7694 0.7802 0.7880 0.8240 0.8291 0.8331 0.8532 0.9364 0.9557 0.9796 0.9862 0.9934 0.9963 0.9997 1.0106 1.0982 1.1017 1.1664 1.2308 1.2417 1.3033 1.3201 1.3296 1.3411 1.3606 1.3652 1.3658 1.3661 1.3663 1.3672 1.4125 1.4157 1.4266 1.4269 1.4300 1.4448 1.4489 1.4605 1.4944 1.5176 1.5303 1.5332 1.5409 1.5462 1.5521 1.5682 1.5831 1.6132 1.6178 1.6429 1.6472 1.6667 1.6680 1.6718 1.6777 1.6793 1.7081 1.7150 1.7248 1.7414 1.7563 1.7714 1.7741 1.7762 1.7822 1.7879 1.8010 1.8231 1.8354 1.8521 1.8660 1.8718 1.8765 1.8826 1.9231 1.9374 1.9500 1.9742 1.9868 2.0173 2.0243 2.0719 2.1134 2.1222 2.1309 2.1364 2.1393 2.1432 2.1456 2.1510 2.1571 2.1631 2.1740 2.2148 2.2232 2.2322 2.2770 2.3077 2.3377 2.4196 2.4665 2.4738 2.4911 2.5170 2.5180 2.5207 2.5282 2.5368 2.5467 2.5496 2.5504 2.5530 2.5598 2.5734 2.5777 2.5957 2.5972 2.6504 2.6702 2.6707 2.6793 2.6814 2.6874 2.7112 2.7710 2.7909 2.8036 2.8061 2.8210 2.8243 2.8330 2.8345 2.8353 2.8398 2.9586 3.0056 3.0306 3.0453 3.1136 3.1427 3.2125 3.2254 3.2318 3.2711 3.4583 3.6827 3.6973 3.7117 3.7676 3.9238 3.9252 3.9350 3.9428 4.1992 4.2183 4.2410 4.3312 4.4303 5.0059 5.3517 5.3618 5.5845 5.6341 5.6646 5.8536 5.9827 6.4832 6.7391 6.8459 6.9593 6.9943 7.0175 7.0781 7.1866 7.2098 7.2309 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7899 -13.6578 -7.4739 -7.2931 -6.2962 -6.1396 -5.2539 -5.1877 -4.2935 -3.9337 -3.4339 -3.4279 -3.1130 -2.8761 -2.7318 -2.7192 -2.7133 -2.6381 -2.4206 -2.3254 -2.3201 -2.2963 -1.9322 -1.9267 -1.9031 -1.8848 -1.8617 -1.7641 -1.6934 -1.6704 -1.6546 -1.6414 -1.5110 -1.4899 -1.3304 -1.2284 -1.2156 -1.2083 -1.1926 -1.1698 -1.0998 -1.0846 -1.0577 -1.0529 -1.0480 -1.0271 -0.9789 -0.8847 -0.8532 -0.8070 -0.7961 -0.7866 -0.7718 -0.7564 -0.7540 -0.7500 -0.7375 -0.7242 -0.6814 -0.6769 -0.6599 -0.6352 -0.6020 -0.5763 -0.4723 -0.4502 -0.3619 -0.3366 -0.3246 -0.3198 -0.3002 -0.2695 -0.2642 -0.2428 -0.2265 -0.2148 -0.2082 -0.2056 -0.1714 -0.1013 -0.0008 0.0294 0.0354 0.0550 0.0668 0.0705 0.0886 0.1073 0.1429 0.1530 0.1596 0.1741 0.1908 0.1937 0.2003 0.2096 0.2817 0.2893 0.3183 0.3421 0.4395 0.4550 0.4693 0.4716 0.4798 0.4920 0.5022 0.5128 0.5289 0.5351 0.5480 0.5525 0.5736 0.6224 0.6376 0.6512 0.6579 0.6661 0.7111 0.7189 0.7457 0.7535 0.7543 0.7618 0.7855 0.8028 0.8137 0.8338 0.8423 0.8602 0.9324 0.9491 0.9595 0.9768 0.9824 0.9879 1.0164 1.0353 1.0962 1.1050 1.1091 1.1268 1.1429 1.1528 1.1695 1.1722 1.1947 1.1965 1.2057 1.2143 1.2267 1.2445 1.2681 1.2823 1.2906 1.3416 1.3579 1.3687 1.3740 1.3813 1.3954 1.4219 1.4251 1.4380 1.4503 1.4612 1.4964 1.5221 1.5400 1.5539 1.5643 1.5695 1.5879 1.6008 1.6226 1.6404 1.6633 1.7027 1.7130 1.7226 1.7260 1.7505 1.7805 1.8006 1.8238 1.8274 1.8401 1.8598 1.8669 1.8873 1.8945 1.9179 1.9387 1.9674 1.9788 2.0136 2.0177 2.0196 2.0305 2.0545 2.0609 2.0770 2.0901 2.1186 2.1213 2.1425 2.1470 2.1576 2.1848 2.1912 2.2050 2.2089 2.2132 2.2219 2.2276 2.2309 2.2500 2.2753 2.3020 2.3309 2.3576 2.3641 2.3692 2.3759 2.3873 2.4034 2.4086 2.4184 2.4277 2.4339 2.4369 2.4496 2.4589 2.4669 2.4748 2.4941 2.5230 2.5297 2.5437 2.5642 2.5762 2.5844 2.5901 2.5990 2.6045 2.6093 2.6168 2.6427 2.6453 2.6827 2.6862 2.6950 2.7061 2.7614 2.8093 2.8275 2.8370 2.8798 2.9279 2.9322 2.9487 2.9622 2.9679 3.0548 3.0701 3.0888 3.1351 3.1797 3.2915 3.4847 3.8231 3.8876 3.9865 4.1344 4.1474 4.1945 4.3512 4.6167 4.9338 5.0266 5.0907 5.3822 5.4281 5.4590 5.4688 5.5875 5.6361 5.8517 6.0513 6.2084 6.3266 6.3578 6.8237 6.8868 6.9834 7.0235 7.1680 7.2851 7.3513 7.3643 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7898 -13.6584 -7.4734 -7.2957 -6.2160 -5.8576 -4.9365 -4.8804 -4.8640 -4.0234 -4.0135 -3.9770 -3.6591 -3.2795 -2.9869 -2.8720 -2.6721 -2.3716 -2.1996 -2.1147 -2.0954 -1.7118 -1.6987 -1.6918 -1.6859 -1.6696 -1.6261 -1.6124 -1.6021 -1.5750 -1.5619 -1.5033 -1.4786 -1.4466 -1.2114 -1.2035 -1.1907 -1.1770 -1.1649 -1.1617 -1.1234 -1.0829 -1.0496 -1.0114 -0.9987 -0.9885 -0.9622 -0.9532 -0.9507 -0.9389 -0.9283 -0.8983 -0.8267 -0.8245 -0.8022 -0.7859 -0.7679 -0.7562 -0.7480 -0.7082 -0.6611 -0.6272 -0.6209 -0.6165 -0.5722 -0.5657 -0.5297 -0.4826 -0.4239 -0.4215 -0.3032 -0.2965 -0.2841 -0.2620 -0.2573 -0.2341 -0.2110 -0.2065 -0.1545 -0.1288 -0.1080 -0.0675 -0.0612 -0.0494 -0.0208 0.0183 0.0864 0.0954 0.1401 0.1511 0.1761 0.1844 0.2313 0.2317 0.2934 0.3376 0.3642 0.3754 0.3861 0.4018 0.4162 0.4185 0.4299 0.4394 0.4654 0.5193 0.5215 0.5265 0.5315 0.5543 0.5591 0.5684 0.5716 0.5784 0.6153 0.6269 0.6719 0.7400 0.7485 0.7619 0.7676 0.7946 0.8117 0.8185 0.8352 0.8424 0.8480 0.8541 0.8631 0.8730 0.9294 0.9353 0.9639 0.9703 0.9721 0.9964 1.0037 1.0082 1.0122 1.0303 1.0447 1.0906 1.1262 1.1350 1.1391 1.1484 1.1547 1.1658 1.1751 1.1844 1.1866 1.2128 1.2275 1.2634 1.2716 1.2754 1.2927 1.2992 1.3889 1.3918 1.4158 1.4279 1.4327 1.4680 1.4772 1.4834 1.4896 1.4953 1.5011 1.5270 1.5272 1.5796 1.5914 1.5994 1.6040 1.6151 1.6401 1.6625 1.6780 1.6805 1.6837 1.7325 1.7367 1.7419 1.7513 1.7604 1.7763 1.8315 1.8709 1.8830 1.8882 1.8972 1.9071 1.9313 1.9357 1.9386 1.9567 1.9614 1.9660 1.9880 2.0037 2.0262 2.0561 2.0699 2.0713 2.0981 2.1110 2.1251 2.1563 2.1631 2.1767 2.1774 2.1848 2.1877 2.2134 2.2208 2.2311 2.2332 2.2557 2.2707 2.2831 2.3158 2.3200 2.3417 2.3827 2.4063 2.4243 2.4479 2.4685 2.4935 2.4997 2.5090 2.5182 2.5258 2.5356 2.5491 2.5500 2.5534 2.5616 2.5690 2.5898 2.6269 2.6376 2.6535 2.6580 2.6688 2.6743 2.6754 2.6869 2.6939 2.6993 2.7088 2.7197 2.7250 2.7409 2.7568 2.7606 2.8065 2.8142 2.8365 3.0416 3.0666 3.1506 3.1713 3.2052 3.4563 3.7412 3.7861 4.1852 4.1957 4.2640 4.3363 4.4498 4.4737 4.6135 4.6764 4.6823 4.7066 4.7125 4.8604 4.8781 4.9126 5.3445 5.6471 5.7792 5.9014 5.9399 5.9455 6.0018 6.1887 6.3471 6.3663 6.3700 6.4675 6.6315 6.6848 6.8166 6.8997 7.1404 7.1834 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7899 -13.6584 -7.4716 -7.2962 -6.2886 -6.1374 -5.2550 -5.1898 -4.2967 -3.9373 -3.4326 -3.4259 -3.1252 -2.8572 -2.7350 -2.7200 -2.7073 -2.6463 -2.4188 -2.3240 -2.3205 -2.2952 -1.9316 -1.9283 -1.8981 -1.8857 -1.8670 -1.7704 -1.6932 -1.6717 -1.6520 -1.6371 -1.5101 -1.4906 -1.3290 -1.2269 -1.2174 -1.2048 -1.1913 -1.1728 -1.1007 -1.0847 -1.0570 -1.0542 -1.0428 -1.0277 -0.9796 -0.8848 -0.8532 -0.8095 -0.7975 -0.7869 -0.7673 -0.7593 -0.7536 -0.7469 -0.7369 -0.7248 -0.6806 -0.6781 -0.6571 -0.6393 -0.6084 -0.5760 -0.4734 -0.4507 -0.3601 -0.3370 -0.3328 -0.3172 -0.2995 -0.2693 -0.2627 -0.2430 -0.2256 -0.2152 -0.2098 -0.2070 -0.1717 -0.1003 0.0022 0.0291 0.0350 0.0553 0.0664 0.0712 0.0868 0.1077 0.1423 0.1509 0.1598 0.1751 0.1917 0.1972 0.2024 0.2092 0.2833 0.2893 0.3179 0.3419 0.4334 0.4568 0.4676 0.4752 0.4827 0.4903 0.5002 0.5079 0.5363 0.5394 0.5451 0.5512 0.5784 0.6174 0.6339 0.6515 0.6551 0.6656 0.7111 0.7209 0.7478 0.7537 0.7554 0.7621 0.7855 0.7989 0.8176 0.8334 0.8356 0.8580 0.9350 0.9481 0.9601 0.9730 0.9788 0.9948 1.0144 1.0352 1.0936 1.1073 1.1111 1.1270 1.1398 1.1564 1.1681 1.1743 1.1931 1.1980 1.2027 1.2145 1.2240 1.2438 1.2678 1.2795 1.2926 1.3477 1.3564 1.3685 1.3712 1.3840 1.3954 1.4204 1.4241 1.4305 1.4506 1.4569 1.5023 1.5215 1.5321 1.5523 1.5647 1.5687 1.5841 1.6049 1.6293 1.6410 1.6556 1.7028 1.7121 1.7251 1.7300 1.7438 1.7847 1.8006 1.8238 1.8248 1.8388 1.8554 1.8716 1.8878 1.8969 1.9208 1.9424 1.9651 1.9788 2.0085 2.0178 2.0194 2.0311 2.0490 2.0647 2.0782 2.0946 2.1160 2.1223 2.1408 2.1478 2.1600 2.1836 2.1973 2.2037 2.2079 2.2129 2.2214 2.2261 2.2298 2.2533 2.2755 2.2994 2.3333 2.3587 2.3631 2.3698 2.3757 2.3886 2.4025 2.4044 2.4182 2.4272 2.4322 2.4399 2.4516 2.4560 2.4645 2.4791 2.4950 2.5204 2.5295 2.5498 2.5653 2.5753 2.5840 2.5903 2.5980 2.6048 2.6093 2.6163 2.6427 2.6437 2.6826 2.6856 2.6962 2.7071 2.7522 2.8153 2.8260 2.8360 2.8809 2.9231 2.9346 2.9503 2.9596 2.9701 3.0493 3.0700 3.0824 3.1358 3.1846 3.2989 3.4853 3.8316 3.8772 3.9896 4.1041 4.1514 4.1920 4.3658 4.6189 4.9647 5.0220 5.0701 5.3816 5.4027 5.4572 5.4716 5.5824 5.6841 5.8140 6.0663 6.1941 6.3039 6.3553 6.8325 6.9025 6.9822 7.0465 7.1700 7.2683 7.3590 7.4099 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7898 -13.6583 -7.4733 -7.2955 -6.2168 -5.8564 -4.9352 -4.8812 -4.8648 -4.0349 -4.0072 -3.9750 -3.6542 -3.2743 -3.0168 -2.8593 -2.6479 -2.3828 -2.2039 -2.1076 -2.1060 -1.7020 -1.7004 -1.6925 -1.6852 -1.6686 -1.6239 -1.6127 -1.6073 -1.5756 -1.5675 -1.5036 -1.4784 -1.4460 -1.2130 -1.2016 -1.1909 -1.1765 -1.1674 -1.1613 -1.0932 -1.0821 -1.0525 -1.0184 -1.0009 -0.9866 -0.9758 -0.9529 -0.9474 -0.9402 -0.9244 -0.8977 -0.8333 -0.8229 -0.8102 -0.7961 -0.7603 -0.7562 -0.7410 -0.7141 -0.6573 -0.6248 -0.6210 -0.6185 -0.5710 -0.5659 -0.5228 -0.4827 -0.4364 -0.4146 -0.3093 -0.3044 -0.2824 -0.2618 -0.2568 -0.2190 -0.2102 -0.2057 -0.1550 -0.1302 -0.1036 -0.0720 -0.0578 -0.0485 -0.0184 0.0017 0.0867 0.0930 0.1416 0.1480 0.1784 0.1820 0.2319 0.2326 0.2994 0.3382 0.3571 0.3812 0.3865 0.4054 0.4159 0.4178 0.4333 0.4378 0.4634 0.5118 0.5220 0.5319 0.5377 0.5530 0.5599 0.5688 0.5734 0.5790 0.6023 0.6363 0.6659 0.7302 0.7499 0.7618 0.7669 0.7833 0.8030 0.8085 0.8344 0.8447 0.8479 0.8600 0.8709 0.9019 0.9273 0.9572 0.9666 0.9702 0.9794 0.9937 1.0048 1.0070 1.0148 1.0309 1.0471 1.0807 1.1252 1.1320 1.1388 1.1471 1.1504 1.1648 1.1791 1.1853 1.1934 1.2036 1.2314 1.2555 1.2720 1.2745 1.2845 1.3079 1.3788 1.4047 1.4198 1.4256 1.4317 1.4645 1.4771 1.4815 1.4851 1.4886 1.5187 1.5258 1.5306 1.5700 1.5882 1.6019 1.6081 1.6159 1.6482 1.6605 1.6716 1.6781 1.6856 1.7205 1.7354 1.7489 1.7595 1.7620 1.7698 1.8261 1.8671 1.8848 1.8911 1.8973 1.9095 1.9170 1.9363 1.9432 1.9497 1.9568 1.9814 1.9882 1.9962 2.0317 2.0558 2.0671 2.0736 2.1014 2.1179 2.1378 2.1478 2.1694 2.1739 2.1771 2.1830 2.1874 2.1982 2.2211 2.2312 2.2398 2.2542 2.2703 2.2804 2.3117 2.3247 2.3412 2.3963 2.4031 2.4243 2.4368 2.4761 2.4863 2.4992 2.5134 2.5202 2.5224 2.5406 2.5475 2.5497 2.5521 2.5616 2.5710 2.5876 2.6346 2.6396 2.6470 2.6587 2.6650 2.6740 2.6788 2.6851 2.6927 2.7021 2.7065 2.7183 2.7327 2.7366 2.7522 2.7685 2.8039 2.8136 2.8215 3.0408 3.0677 3.1638 3.1709 3.2057 3.4328 3.7351 3.7752 4.1861 4.2008 4.2539 4.3794 4.4590 4.4674 4.5994 4.6578 4.6807 4.7014 4.7238 4.8446 4.8789 4.9443 5.3383 5.7337 5.7963 5.9046 5.9305 5.9402 6.0181 6.2074 6.3024 6.3607 6.3707 6.4727 6.5515 6.6757 6.8138 6.8362 7.1417 7.1802 the Fermi energy is 2.4841 ev ! total energy = -4875.90652226 Ry Harris-Foulkes estimate = -4875.90652226 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70934.63879738 Ry hartree contribution = 36007.05636709 Ry xc contribution = -2022.16601806 Ry ewald contribution = 32076.16034348 Ry Dispersion Correction = -2.25675680 Ry smearing contrib. (-TS) = -0.06166059 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell convergence has been achieved in 68 iterations negative rho (up, down): 6.381E-04 4.985E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003153 0.00041467 0.00792967 atom 2 type 1 force = -0.00020956 -0.00007072 0.00784518 atom 3 type 1 force = -0.00013568 0.00004337 0.00598344 atom 4 type 1 force = 0.00022418 0.00012798 0.00725761 atom 5 type 1 force = 0.00419448 0.00015402 -0.01682151 atom 6 type 1 force = 0.00324459 0.00072049 -0.01608474 atom 7 type 1 force = -0.00110515 0.00057344 0.00025314 atom 8 type 1 force = -0.00066756 -0.00074168 -0.00065320 atom 9 type 1 force = -0.00057601 -0.00180036 0.00030634 atom 10 type 1 force = 0.00108652 0.00254881 0.00038461 atom 11 type 1 force = 0.00219655 -0.00153190 -0.00237424 atom 12 type 1 force = 0.00199217 -0.00032147 -0.00026554 atom 13 type 1 force = -0.00002634 -0.00020015 0.00787846 atom 14 type 1 force = 0.00027440 -0.00000465 0.00782483 atom 15 type 1 force = -0.00000457 0.00000299 0.00645806 atom 16 type 1 force = 0.00030176 -0.00002874 0.00602044 atom 17 type 1 force = 0.00158246 0.00137436 -0.01568303 atom 18 type 1 force = 0.00290957 0.00147279 -0.01573280 atom 19 type 1 force = 0.00004452 -0.00074416 0.00115686 atom 20 type 1 force = 0.00106516 0.00058034 0.00192300 atom 21 type 1 force = -0.00116922 0.00118771 0.00020762 atom 22 type 1 force = -0.00036694 0.00049145 0.00049902 atom 23 type 1 force = -0.00005290 0.00129069 -0.00232042 atom 24 type 1 force = -0.00083018 0.00084490 -0.00106214 atom 25 type 1 force = 0.00003455 -0.00011437 0.00780927 atom 26 type 1 force = 0.00047243 -0.00007381 0.00785231 atom 27 type 1 force = 0.00036692 0.00025681 0.00590487 atom 28 type 1 force = -0.00004269 0.00011927 0.00604543 atom 29 type 1 force = 0.00220260 0.00171549 -0.01470772 atom 30 type 1 force = 0.00183734 0.00279677 -0.01610564 atom 31 type 1 force = 0.00056550 0.00156257 0.00047635 atom 32 type 1 force = -0.00120234 -0.00097333 0.00114699 atom 33 type 1 force = -0.00277062 -0.00115456 0.00268093 atom 34 type 1 force = -0.00148965 0.00114943 -0.00018954 atom 35 type 1 force = -0.00337624 0.00027777 0.00112398 atom 36 type 1 force = -0.00085501 0.00036956 -0.00111824 atom 37 type 1 force = -0.00001018 0.00029303 0.00777791 atom 38 type 1 force = -0.00009324 -0.00001484 0.00778555 atom 39 type 1 force = 0.00015691 -0.00006806 0.00603985 atom 40 type 1 force = -0.00009186 -0.00006487 0.00619100 atom 41 type 1 force = 0.00304573 0.00192094 -0.01605391 atom 42 type 1 force = 0.00229072 0.00006216 -0.01497551 atom 43 type 1 force = 0.00048050 -0.00009010 0.00133996 atom 44 type 1 force = 0.00019871 -0.00124785 0.00132946 atom 45 type 1 force = 0.00011802 -0.00105179 0.00029671 atom 46 type 1 force = -0.00208950 -0.00238658 0.00052840 atom 47 type 1 force = -0.00099216 0.00026247 -0.00202953 atom 48 type 1 force = -0.00097315 -0.00150829 0.00038934 atom 49 type 2 force = -0.01134287 -0.00738967 -0.00004649 atom 50 type 2 force = 0.00041285 -0.00357961 0.00182743 atom 51 type 3 force = 0.00313145 0.00195344 0.00743835 atom 52 type 3 force = -0.00262757 -0.00147758 -0.00135685 atom 53 type 3 force = -0.00625994 0.00146732 0.00417574 atom 54 type 3 force = 0.00496206 0.00060411 -0.00250706 Total force = 0.022089 Total SCF correction = 0.000087 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.381E-04 4.985E-04 total stress (Ry/bohr**3) (kbar) P= -26.52 -0.00024244 0.00000164 -0.00002481 -35.66 0.24 -3.65 0.00000164 -0.00024190 -0.00001271 0.24 -35.59 -1.87 -0.00002481 -0.00001271 -0.00005652 -3.65 -1.87 -8.31 number of scf cycles = 24 number of bfgs steps = 23 energy old = -4875.9058772017 Ry energy new = -4875.9065222566 Ry CASE: energy _new < energy _old new trust radius = 0.0561745389 bohr new conv_thr = 0.0000000006 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.796300736 3.525433692 5.200111663 Ni 3.542683451 1.773885755 5.215276961 Ni 3.543424329 3.532378239 6.934004692 Ni 1.818684722 1.778584547 6.939563584 Ni 1.761401099 3.578686644 8.616141047 Ni 3.544669975 1.752680023 8.714595278 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.786035895 7.050097072 5.203557764 Ni 3.534454705 5.289538836 5.200855777 Ni 3.553430213 7.071628589 6.937341466 Ni 1.809397175 5.306043113 6.911258896 Ni 1.790539731 7.036381157 8.616387117 Ni 3.587007134 5.297955432 8.604202028 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.298731962 3.530130993 5.209787390 Ni 7.059570118 1.774559412 5.196087072 Ni 7.115510532 3.536822542 6.873764826 Ni 5.308378807 1.767099830 6.916866346 Ni 5.397103110 3.585190866 8.473394375 Ni 7.081937544 1.786453926 8.597027776 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.290151765 7.052795278 5.195890422 Ni 7.057332272 5.297970900 5.198464125 Ni 7.077131155 7.068219146 6.904711603 Ni 5.308672422 5.328745922 6.878625538 Ni 5.334990323 7.052568143 8.601974849 Ni 7.069239852 5.317861554 8.581641885 N 4.073342199 2.456052910 10.535626347 N 3.023852383 3.207345897 11.201433793 H 4.811638044 3.153963807 10.292614674 H 4.537322250 1.754345864 11.131066178 H 3.353939701 3.458994215 12.143973831 H 2.200216064 2.594344427 11.267190893 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001080 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001079 negative rho (up, down): 6.450E-04 5.044E-04 total cpu time spent up to now is 14919.5 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.650E-04 5.070E-04 total cpu time spent up to now is 14940.4 secs total energy = -4875.90621412 Ry Harris-Foulkes estimate = -4875.90732345 Ry estimated scf accuracy < 0.00376487 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 6.1 negative rho (up, down): 6.699E-04 5.350E-04 total cpu time spent up to now is 14953.5 secs total energy = -4875.89234639 Ry Harris-Foulkes estimate = -4875.92070416 Ry estimated scf accuracy < 2.73838781 Ry total magnetization = 29.74 Bohr mag/cell absolute magnetization = 34.52 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 7.8 negative rho (up, down): 6.802E-04 5.431E-04 total cpu time spent up to now is 14967.8 secs total energy = -4875.90434720 Ry Harris-Foulkes estimate = -4875.90976286 Ry estimated scf accuracy < 0.43268972 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 2.4 negative rho (up, down): 6.901E-04 5.503E-04 total cpu time spent up to now is 14976.8 secs total energy = -4875.90687315 Ry Harris-Foulkes estimate = -4875.90737864 Ry estimated scf accuracy < 0.01345436 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 1.0 negative rho (up, down): 6.751E-04 5.318E-04 total cpu time spent up to now is 14984.0 secs total energy = -4875.90709115 Ry Harris-Foulkes estimate = -4875.90719081 Ry estimated scf accuracy < 0.00120791 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 1.7 negative rho (up, down): 6.526E-04 5.077E-04 total cpu time spent up to now is 14991.6 secs total energy = -4875.90703895 Ry Harris-Foulkes estimate = -4875.90725671 Ry estimated scf accuracy < 0.00340824 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 2.0 negative rho (up, down): 6.509E-04 5.056E-04 total cpu time spent up to now is 14999.4 secs total energy = -4875.90712161 Ry Harris-Foulkes estimate = -4875.90718410 Ry estimated scf accuracy < 0.00096002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 1.0 negative rho (up, down): 6.469E-04 5.020E-04 total cpu time spent up to now is 15006.6 secs total energy = -4875.90715224 Ry Harris-Foulkes estimate = -4875.90716686 Ry estimated scf accuracy < 0.00024246 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 1.0 negative rho (up, down): 6.414E-04 4.985E-04 total cpu time spent up to now is 15013.7 secs total energy = -4875.90715463 Ry Harris-Foulkes estimate = -4875.90717827 Ry estimated scf accuracy < 0.00045322 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 1.4 negative rho (up, down): 6.419E-04 4.985E-04 total cpu time spent up to now is 15021.1 secs total energy = -4875.90716054 Ry Harris-Foulkes estimate = -4875.90717844 Ry estimated scf accuracy < 0.00024715 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 1.0 negative rho (up, down): 6.401E-04 4.977E-04 total cpu time spent up to now is 15028.2 secs total energy = -4875.90717047 Ry Harris-Foulkes estimate = -4875.90717323 Ry estimated scf accuracy < 0.00005426 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 negative rho (up, down): 6.400E-04 4.976E-04 total cpu time spent up to now is 15035.4 secs total energy = -4875.90716258 Ry Harris-Foulkes estimate = -4875.90718125 Ry estimated scf accuracy < 0.00058718 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 negative rho (up, down): 6.387E-04 4.978E-04 total cpu time spent up to now is 15042.5 secs total energy = -4875.90714761 Ry Harris-Foulkes estimate = -4875.90720085 Ry estimated scf accuracy < 0.00638863 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 negative rho (up, down): 6.388E-04 4.977E-04 total cpu time spent up to now is 15049.6 secs total energy = -4875.90717206 Ry Harris-Foulkes estimate = -4875.90717789 Ry estimated scf accuracy < 0.00020335 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 negative rho (up, down): 6.384E-04 4.977E-04 total cpu time spent up to now is 15056.7 secs total energy = -4875.90717455 Ry Harris-Foulkes estimate = -4875.90717675 Ry estimated scf accuracy < 0.00004789 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.69E-09, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.980E-04 total cpu time spent up to now is 15063.8 secs total energy = -4875.90717587 Ry Harris-Foulkes estimate = -4875.90717639 Ry estimated scf accuracy < 0.00001750 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 1.4 negative rho (up, down): 6.379E-04 4.980E-04 total cpu time spent up to now is 15071.3 secs total energy = -4875.90717604 Ry Harris-Foulkes estimate = -4875.90717635 Ry estimated scf accuracy < 0.00000404 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 4.980E-04 total cpu time spent up to now is 15078.5 secs total energy = -4875.90717609 Ry Harris-Foulkes estimate = -4875.90717641 Ry estimated scf accuracy < 0.00000490 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.983E-04 total cpu time spent up to now is 15085.7 secs total energy = -4875.90717607 Ry Harris-Foulkes estimate = -4875.90717650 Ry estimated scf accuracy < 0.00000763 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.18E-10, avg # of iterations = 2.0 negative rho (up, down): 6.376E-04 4.982E-04 total cpu time spent up to now is 15093.5 secs total energy = -4875.90717622 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000128 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.983E-04 total cpu time spent up to now is 15100.6 secs total energy = -4875.90717622 Ry Harris-Foulkes estimate = -4875.90717640 Ry estimated scf accuracy < 0.00000304 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.983E-04 total cpu time spent up to now is 15107.8 secs total energy = -4875.90717627 Ry Harris-Foulkes estimate = -4875.90717635 Ry estimated scf accuracy < 0.00000120 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.982E-04 total cpu time spent up to now is 15114.9 secs total energy = -4875.90717615 Ry Harris-Foulkes estimate = -4875.90717648 Ry estimated scf accuracy < 0.00003837 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.982E-04 total cpu time spent up to now is 15122.1 secs total energy = -4875.90717631 Ry Harris-Foulkes estimate = -4875.90717633 Ry estimated scf accuracy < 0.00000067 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.982E-04 total cpu time spent up to now is 15129.3 secs total energy = -4875.90717631 Ry Harris-Foulkes estimate = -4875.90717633 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.981E-04 total cpu time spent up to now is 15136.5 secs total energy = -4875.90717631 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000053 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.981E-04 total cpu time spent up to now is 15143.7 secs total energy = -4875.90717631 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000093 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.981E-04 total cpu time spent up to now is 15150.8 secs total energy = -4875.90717633 Ry Harris-Foulkes estimate = -4875.90717633 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.981E-04 total cpu time spent up to now is 15157.9 secs total energy = -4875.90717633 Ry Harris-Foulkes estimate = -4875.90717633 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.8 negative rho (up, down): 6.375E-04 4.981E-04 total cpu time spent up to now is 15165.5 secs total energy = -4875.90717633 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.981E-04 total cpu time spent up to now is 15172.6 secs total energy = -4875.90717633 Ry Harris-Foulkes estimate = -4875.90717633 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.980E-04 total cpu time spent up to now is 15179.7 secs total energy = -4875.90717633 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.980E-04 total cpu time spent up to now is 15186.9 secs total energy = -4875.90717633 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.980E-04 total cpu time spent up to now is 15194.1 secs total energy = -4875.90717633 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000197 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.980E-04 total cpu time spent up to now is 15201.4 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.980E-04 total cpu time spent up to now is 15208.5 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.980E-04 total cpu time spent up to now is 15215.7 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.980E-04 total cpu time spent up to now is 15222.8 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.980E-04 total cpu time spent up to now is 15230.0 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 9.3E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.980E-04 total cpu time spent up to now is 15237.2 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 total cpu time spent up to now is 15244.5 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 total cpu time spent up to now is 15251.6 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 total cpu time spent up to now is 15258.7 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 total cpu time spent up to now is 15265.9 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 total cpu time spent up to now is 15273.2 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 total cpu time spent up to now is 15280.3 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 4.0E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 total cpu time spent up to now is 15287.5 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 total cpu time spent up to now is 15294.7 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 total cpu time spent up to now is 15301.8 secs total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.980E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7180 constr: 0.0000 atom: 3 charge: 7.3375 magn: 0.6520 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6536 constr: 0.0000 atom: 5 charge: 7.3428 magn: 0.6138 constr: 0.0000 atom: 6 charge: 7.3427 magn: 0.6220 constr: 0.0000 atom: 7 charge: 7.3281 magn: 0.6089 constr: 0.0000 atom: 8 charge: 7.3320 magn: 0.6182 constr: 0.0000 atom: 9 charge: 7.2779 magn: 0.6445 constr: 0.0000 atom: 10 charge: 7.2853 magn: 0.6254 constr: 0.0000 atom: 11 charge: 7.0796 magn: 0.6801 constr: 0.0000 atom: 12 charge: 7.2387 magn: 0.5842 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7178 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7166 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6512 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6461 constr: 0.0000 atom: 17 charge: 7.3427 magn: 0.6201 constr: 0.0000 atom: 18 charge: 7.3429 magn: 0.6089 constr: 0.0000 atom: 19 charge: 7.3293 magn: 0.6192 constr: 0.0000 atom: 20 charge: 7.3278 magn: 0.6178 constr: 0.0000 atom: 21 charge: 7.2993 magn: 0.6215 constr: 0.0000 atom: 22 charge: 7.2746 magn: 0.6278 constr: 0.0000 atom: 23 charge: 7.2717 magn: 0.7066 constr: 0.0000 atom: 24 charge: 7.2616 magn: 0.6877 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7219 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7189 constr: 0.0000 atom: 27 charge: 7.3376 magn: 0.6527 constr: 0.0000 atom: 28 charge: 7.3377 magn: 0.6460 constr: 0.0000 atom: 29 charge: 7.3427 magn: 0.6140 constr: 0.0000 atom: 30 charge: 7.3425 magn: 0.6215 constr: 0.0000 atom: 31 charge: 7.3303 magn: 0.6063 constr: 0.0000 atom: 32 charge: 7.3267 magn: 0.6222 constr: 0.0000 atom: 33 charge: 7.2611 magn: 0.6253 constr: 0.0000 atom: 34 charge: 7.2960 magn: 0.6399 constr: 0.0000 atom: 35 charge: 7.1213 magn: 0.6047 constr: 0.0000 atom: 36 charge: 7.2694 magn: 0.6818 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7209 constr: 0.0000 atom: 39 charge: 7.3375 magn: 0.6513 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6460 constr: 0.0000 atom: 41 charge: 7.3428 magn: 0.6149 constr: 0.0000 atom: 42 charge: 7.3427 magn: 0.6134 constr: 0.0000 atom: 43 charge: 7.3290 magn: 0.6099 constr: 0.0000 atom: 44 charge: 7.3284 magn: 0.6222 constr: 0.0000 atom: 45 charge: 7.3010 magn: 0.6307 constr: 0.0000 atom: 46 charge: 7.2750 magn: 0.6230 constr: 0.0000 atom: 47 charge: 7.2644 magn: 0.6973 constr: 0.0000 atom: 48 charge: 7.2387 magn: 0.6961 constr: 0.0000 atom: 49 charge: 0.6265 magn: -0.0003 constr: 0.0000 atom: 50 charge: 0.9113 magn: -0.0008 constr: 0.0000 atom: 51 charge: 0.0764 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.2779 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.4017 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.3814 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 15309.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7810 -13.6714 -7.4445 -7.2837 -6.5418 -6.1931 -5.5291 -4.2088 -3.7000 -3.6936 -3.6793 -3.6737 -3.1102 -2.9258 -2.9134 -2.9097 -2.8479 -2.6777 -2.4377 -2.4290 -2.4157 -2.4093 -2.2314 -2.2149 -2.2102 -2.1537 -2.1529 -2.1374 -2.1010 -2.1003 -2.0213 -2.0128 -2.0072 -1.9391 -1.7612 -1.7513 -1.7486 -1.7122 -1.7119 -1.5536 -1.4964 -1.4743 -1.4741 -1.4045 -1.3727 -1.3634 -1.3588 -1.3415 -1.3339 -1.3285 -1.2271 -1.2246 -1.2094 -1.2048 -1.1835 -1.1686 -1.0154 -0.9333 -0.9251 -0.9232 -0.9210 -0.9183 -0.9148 -0.9086 -0.8961 -0.8710 -0.7891 -0.7839 -0.7746 -0.7701 -0.7690 -0.7607 -0.7558 -0.7460 -0.7422 -0.7241 -0.6965 -0.6894 -0.6859 -0.6810 -0.6682 -0.6576 -0.6443 -0.6238 -0.5639 -0.5637 -0.5627 -0.5604 -0.4828 -0.4070 -0.3874 -0.3860 -0.3772 -0.3426 -0.3345 -0.3281 -0.3231 -0.2026 -0.1976 -0.1927 -0.1844 -0.1698 -0.1625 -0.1390 -0.1236 -0.1107 -0.0604 -0.0573 -0.0448 -0.0428 -0.0383 -0.0351 -0.0145 -0.0019 0.0175 0.0365 0.0474 0.0529 0.0548 0.0822 0.0983 0.1053 0.1107 0.1794 0.1808 0.1974 0.2022 0.2054 0.2141 0.2274 0.2444 0.3408 0.3514 0.3535 0.3731 0.3904 0.3932 0.5151 0.5345 0.5619 0.5664 0.5795 0.6044 0.6470 0.6474 0.6483 0.6490 0.6493 0.6854 0.6979 0.7096 0.7217 0.7364 0.7385 0.7416 0.7479 0.7678 0.7865 0.8109 0.8204 0.8467 0.8606 0.8677 0.8737 0.9007 0.9247 0.9270 0.9337 0.9416 0.9565 0.9612 0.9637 0.9673 0.9730 0.9903 1.0121 1.0143 1.0388 1.0425 1.0462 1.0577 1.0666 1.0723 1.0883 1.1182 1.1244 1.1385 1.1546 1.1587 1.1643 1.1681 1.1836 1.1952 1.2169 1.2184 1.2229 1.2355 1.2623 1.3228 1.3318 1.3351 1.3690 1.3834 1.3868 1.3902 1.3958 1.3998 1.4027 1.4066 1.4124 1.4150 1.5005 1.5436 1.5503 1.5650 1.5748 1.5858 1.5968 1.6022 1.6232 1.6578 1.6682 1.7022 1.7111 1.7313 1.7353 1.7439 1.7455 1.7543 1.7613 1.7631 1.7930 1.7985 1.8224 1.8297 1.8487 1.8874 1.8900 1.8964 1.9030 1.9130 1.9208 1.9221 1.9253 1.9302 1.9363 1.9505 2.0122 2.0188 2.0226 2.0308 2.0336 2.0367 2.0483 2.0515 2.0632 2.0685 2.1391 2.3037 2.3071 2.6325 2.6424 2.6609 2.6692 2.6990 2.7064 2.7483 2.8230 3.2314 3.2743 3.2853 3.3042 3.3627 3.4247 3.4567 3.4592 3.4867 3.7650 3.7843 3.8123 4.0118 4.3673 4.9931 5.3240 5.3284 5.3462 5.3800 5.4180 5.6562 5.9604 6.5032 6.6180 6.7392 6.8811 6.9171 6.9632 7.0296 7.0319 7.0384 7.0720 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7809 -13.6715 -7.4459 -7.2837 -6.2648 -6.1049 -5.2080 -5.1421 -4.2605 -3.9084 -3.4411 -3.4334 -3.1370 -2.9386 -2.8131 -2.8001 -2.7826 -2.7174 -2.5387 -2.5321 -2.4969 -2.4665 -2.2477 -2.2372 -2.1967 -2.1100 -2.0878 -2.0332 -2.0216 -1.9161 -1.9016 -1.8920 -1.8695 -1.8376 -1.6941 -1.6493 -1.6355 -1.6107 -1.6023 -1.5716 -1.5590 -1.5461 -1.5246 -1.4485 -1.4171 -1.3469 -1.3228 -1.3204 -1.3108 -1.3049 -1.2917 -1.2792 -1.2536 -1.2214 -1.2139 -1.1948 -1.1747 -1.1634 -1.1322 -1.1225 -1.1135 -1.0978 -1.0491 -1.0344 -1.0207 -0.9513 -0.8882 -0.8684 -0.8443 -0.7891 -0.7777 -0.7445 -0.7407 -0.7335 -0.7278 -0.7262 -0.7184 -0.7136 -0.7025 -0.6585 -0.5572 -0.5446 -0.5075 -0.4990 -0.4737 -0.4575 -0.4325 -0.4271 -0.3727 -0.3627 -0.3396 -0.3358 -0.3320 -0.3250 -0.3057 -0.2975 -0.2823 -0.2693 -0.2303 -0.1963 -0.1895 -0.1298 -0.0935 -0.0802 -0.0651 -0.0595 -0.0507 -0.0434 -0.0365 -0.0294 -0.0128 -0.0078 0.0147 0.0500 0.0716 0.0881 0.0950 0.1153 0.1167 0.1331 0.1639 0.1736 0.1800 0.1839 0.1888 0.1962 0.2232 0.2356 0.2841 0.2949 0.3097 0.3132 0.3281 0.3329 0.3461 0.3509 0.3699 0.3798 0.3989 0.4800 0.4955 0.5054 0.5184 0.5271 0.5388 0.5492 0.5583 0.5625 0.5720 0.5828 0.5937 0.5990 0.6279 0.6392 0.6991 0.7460 0.7544 0.7698 0.7823 0.7910 0.7955 0.8007 0.8073 0.8119 0.8144 0.8213 0.8370 0.8730 0.9341 0.9449 0.9567 0.9615 0.9982 1.0090 1.0154 1.0282 1.0729 1.0828 1.0925 1.0993 1.1115 1.1325 1.1591 1.1711 1.1799 1.2006 1.2092 1.2255 1.2681 1.2779 1.2998 1.3098 1.3138 1.3272 1.3394 1.3464 1.3525 1.3661 1.3719 1.3787 1.4028 1.4107 1.4286 1.4328 1.4435 1.4499 1.4544 1.4712 1.4762 1.5299 1.5377 1.5511 1.5559 1.5625 1.5663 1.5766 1.5796 1.6084 1.6277 1.6310 1.6548 1.6589 1.6622 1.6713 1.7043 1.7259 1.7307 1.7338 1.7373 1.7426 1.7535 1.7618 1.7656 1.7767 1.7850 1.7865 1.8001 1.8144 1.8216 1.8364 1.8419 1.8476 1.8514 1.8579 1.8609 1.8825 1.8842 1.9174 1.9228 1.9316 1.9329 1.9440 1.9727 2.0205 2.0384 2.0472 2.0813 2.0943 2.1468 2.3191 2.3235 2.3657 2.3717 2.5184 2.5235 2.5752 2.6037 2.6216 2.7951 3.0186 3.5499 3.6027 3.7522 3.7943 3.8102 3.9104 4.0736 4.2444 4.7571 4.8539 4.9317 5.1198 5.1307 5.1671 5.3027 5.3898 5.4674 5.6810 5.8278 6.1537 6.2259 6.3298 6.6817 6.8309 6.9049 6.9260 7.0459 7.1892 7.2915 7.3716 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7808 -13.6721 -7.4449 -7.2866 -6.2014 -5.8089 -4.8950 -4.8402 -4.8246 -4.0075 -3.9956 -3.9654 -3.6483 -3.3306 -3.0499 -2.9219 -2.7660 -2.5500 -2.3272 -2.2825 -2.2648 -2.0359 -2.0138 -2.0098 -2.0000 -1.9540 -1.9269 -1.9043 -1.8685 -1.8436 -1.8367 -1.8135 -1.7824 -1.7408 -1.6148 -1.6109 -1.5868 -1.5806 -1.5475 -1.5463 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0.9556 0.9666 0.9824 1.0147 1.0259 1.0309 1.0341 1.0446 1.1086 1.1136 1.1230 1.1317 1.1397 1.1680 1.1986 1.2051 1.2117 1.2450 1.2547 1.2581 1.2644 1.2712 1.2785 1.2816 1.2861 1.3190 1.3301 1.3500 1.3722 1.3802 1.4299 1.4343 1.4417 1.4444 1.4532 1.4663 1.4911 1.5005 1.5086 1.5124 1.5161 1.5333 1.5423 1.5528 1.5617 1.5817 1.5954 1.6197 1.6418 1.6664 1.6771 1.6948 1.7034 1.7435 1.7666 1.7689 1.7831 1.7891 1.8014 1.8039 1.8089 1.8271 1.8326 1.8342 1.8401 1.8483 1.8544 1.8751 1.8880 1.9001 1.9045 1.9163 1.9192 1.9242 1.9252 1.9317 1.9393 1.9415 1.9467 1.9525 1.9568 1.9733 1.9892 2.0289 2.0308 2.0388 2.1060 2.5269 2.5739 2.6303 2.6451 2.7642 3.0841 3.2971 3.3451 3.7340 3.7361 3.9702 4.0422 4.0552 4.0859 4.3246 4.3591 4.4255 4.4530 4.4646 4.6077 4.6143 4.6876 5.2718 5.5067 5.6279 5.6658 5.6954 5.7053 5.8003 6.0604 6.0958 6.1231 6.2729 6.4120 6.5208 6.6068 6.6603 6.7303 6.9604 6.9886 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7809 -13.6721 -7.4435 -7.2868 -6.2564 -6.1040 -5.2088 -5.1443 -4.2636 -3.9117 -3.4387 -3.4326 -3.1475 -2.9230 -2.8147 -2.8001 -2.7785 -2.7240 -2.5386 -2.5311 -2.4996 -2.4620 -2.2471 -2.2383 -2.1950 -2.1064 -2.0912 -2.0361 -2.0243 -1.9177 -1.9022 -1.8905 -1.8722 -1.8320 -1.6924 -1.6495 -1.6354 -1.6099 -1.6020 -1.5692 -1.5619 -1.5473 -1.5251 -1.4436 -1.4196 -1.3482 -1.3261 -1.3225 -1.3113 -1.3043 -1.2862 -1.2785 -1.2536 -1.2199 -1.2116 -1.1979 -1.1757 -1.1631 -1.1331 -1.1208 -1.1101 -1.0985 -1.0497 -1.0339 -1.0223 -0.9508 -0.8886 -0.8636 -0.8530 -0.7905 -0.7809 -0.7503 -0.7405 -0.7366 -0.7286 -0.7253 -0.7171 -0.7096 -0.7024 -0.6567 -0.5562 -0.5412 -0.5072 -0.5005 -0.4745 -0.4568 -0.4319 -0.4281 -0.3728 -0.3619 -0.3391 -0.3371 -0.3338 -0.3227 -0.3040 -0.2970 -0.2818 -0.2661 -0.2310 -0.1971 -0.1884 -0.1313 -0.0934 -0.0835 -0.0665 -0.0629 -0.0509 -0.0400 -0.0295 -0.0262 -0.0174 -0.0108 0.0202 0.0459 0.0652 0.0879 0.0955 0.1144 0.1172 0.1388 0.1624 0.1730 0.1793 0.1836 0.1884 0.1951 0.2232 0.2369 0.2780 0.2975 0.3065 0.3156 0.3265 0.3321 0.3452 0.3486 0.3750 0.3782 0.4007 0.4769 0.4969 0.5081 0.5198 0.5264 0.5389 0.5457 0.5565 0.5642 0.5733 0.5822 0.5921 0.5972 0.6296 0.6400 0.6988 0.7445 0.7634 0.7695 0.7793 0.7901 0.7957 0.8021 0.8105 0.8116 0.8153 0.8218 0.8368 0.8648 0.9337 0.9420 0.9544 0.9610 0.9956 1.0053 1.0116 1.0374 1.0679 1.0829 1.0937 1.0994 1.1112 1.1345 1.1619 1.1718 1.1798 1.1987 1.2120 1.2229 1.2684 1.2763 1.3012 1.3117 1.3159 1.3254 1.3404 1.3474 1.3538 1.3642 1.3714 1.3815 1.3965 1.4084 1.4294 1.4383 1.4440 1.4499 1.4530 1.4709 1.4763 1.5302 1.5384 1.5470 1.5560 1.5619 1.5658 1.5733 1.5824 1.6062 1.6283 1.6371 1.6535 1.6583 1.6620 1.6743 1.7037 1.7248 1.7287 1.7334 1.7364 1.7431 1.7544 1.7606 1.7673 1.7741 1.7846 1.7866 1.8033 1.8146 1.8237 1.8373 1.8404 1.8474 1.8509 1.8579 1.8608 1.8823 1.8829 1.9155 1.9245 1.9327 1.9342 1.9449 1.9712 2.0169 2.0377 2.0470 2.0832 2.0951 2.1471 2.3174 2.3261 2.3656 2.3715 2.5144 2.5265 2.5566 2.6053 2.6278 2.8039 3.0186 3.5594 3.5917 3.7576 3.7891 3.8082 3.8789 4.0872 4.2522 4.7811 4.8368 4.9335 5.1196 5.1285 5.1696 5.2572 5.4099 5.4918 5.6482 5.8531 6.1203 6.2264 6.3100 6.7009 6.8337 6.9050 6.9415 7.0599 7.1984 7.3072 7.3614 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7808 -13.6720 -7.4449 -7.2864 -6.2022 -5.8078 -4.8936 -4.8425 -4.8241 -4.0197 -3.9886 -3.9633 -3.6435 -3.3259 -3.0734 -2.9108 -2.7508 -2.5571 -2.3284 -2.2769 -2.2731 -2.0361 -2.0127 -2.0094 -1.9989 -1.9578 -1.9185 -1.9062 -1.8686 -1.8521 -1.8294 -1.8162 -1.7826 -1.7386 -1.6133 -1.6097 -1.5968 -1.5764 -1.5517 -1.5435 -1.5324 -1.4755 -1.4670 -1.4370 -1.4361 -1.4307 -1.4205 -1.3895 -1.3747 -1.3685 -1.3526 -1.3287 -1.3091 -1.3041 -1.2997 -1.2935 -1.2542 -1.2362 -1.2239 -1.1995 -1.1519 -1.1458 -1.0229 -1.0094 -0.9905 -0.9822 -0.9521 -0.8949 -0.8842 -0.8764 -0.8347 -0.8317 -0.8172 -0.7627 -0.7576 -0.7324 -0.7270 -0.6952 -0.6835 -0.5601 -0.5516 -0.5469 -0.5356 -0.5318 -0.5175 -0.5132 -0.4615 -0.4436 -0.4364 -0.4323 -0.4271 -0.3693 -0.3458 -0.3446 -0.2574 -0.2206 -0.2149 -0.1646 -0.1481 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1.8699 1.8941 1.9011 1.9050 1.9148 1.9190 1.9228 1.9260 1.9325 1.9373 1.9447 1.9472 1.9553 1.9606 1.9666 1.9875 2.0232 2.0379 2.0430 2.0883 2.5213 2.5963 2.6235 2.6344 2.7744 3.0623 3.2900 3.3332 3.7308 3.7449 3.9554 4.0486 4.0789 4.1168 4.3185 4.3468 4.3879 4.4593 4.4852 4.5959 4.6100 4.7054 5.2654 5.5934 5.6441 5.6712 5.6950 5.7023 5.8084 6.0682 6.0971 6.1248 6.2160 6.4162 6.4882 6.6016 6.6214 6.6760 6.9695 7.0088 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7735 -13.6667 -7.4412 -7.2778 -6.5897 -6.1975 -5.5746 -4.2404 -3.7058 -3.7010 -3.6881 -3.6822 -3.0617 -2.9039 -2.8920 -2.8882 -2.8058 -2.5841 -2.1011 -2.0934 -2.0688 -2.0632 -1.9590 -1.9134 -1.9068 -1.9043 -1.8990 -1.8909 -1.8746 -1.8598 -1.8548 -1.8324 -1.8315 -1.7935 -1.3724 -1.3512 -1.2852 -1.2191 -1.1738 -1.1671 -1.1657 -1.1386 -1.1386 -1.0596 -1.0471 -1.0405 -1.0069 -0.8790 -0.8629 -0.8504 -0.8405 -0.8044 -0.7798 -0.7692 -0.7514 -0.7226 -0.6931 -0.5410 -0.5341 -0.5176 -0.5046 -0.4157 -0.3421 -0.3352 -0.3339 -0.3232 -0.2456 -0.2429 -0.2375 -0.2254 -0.2173 -0.2168 -0.2126 -0.2078 -0.2001 -0.1914 -0.1590 -0.1312 -0.1179 -0.0993 -0.0849 -0.0830 -0.0812 -0.0634 -0.0116 -0.0113 -0.0109 -0.0101 0.0978 0.1180 0.1206 0.1270 0.1405 0.1467 0.1531 0.1559 0.1606 0.3249 0.3263 0.3569 0.3577 0.3950 0.4018 0.4087 0.4558 0.4763 0.4897 0.4999 0.5177 0.5241 0.5328 0.5388 0.5445 0.5874 0.6183 0.6329 0.6443 0.6483 0.6650 0.6770 0.7188 0.7480 0.7599 0.7628 0.7703 0.7796 0.7889 0.8225 0.8277 0.8316 0.8513 0.9350 0.9548 0.9800 0.9855 0.9934 0.9959 0.9990 1.0104 1.0974 1.1016 1.1670 1.2230 1.2418 1.3018 1.3206 1.3306 1.3426 1.3613 1.3637 1.3646 1.3646 1.3656 1.3680 1.4125 1.4135 1.4258 1.4265 1.4301 1.4436 1.4471 1.4603 1.4928 1.5178 1.5296 1.5329 1.5396 1.5460 1.5517 1.5653 1.5820 1.6114 1.6166 1.6426 1.6466 1.6656 1.6674 1.6702 1.6752 1.6779 1.7065 1.7142 1.7241 1.7408 1.7560 1.7705 1.7734 1.7764 1.7818 1.7851 1.7994 1.8217 1.8357 1.8510 1.8641 1.8701 1.8760 1.8816 1.9200 1.9357 1.9497 1.9739 1.9864 2.0162 2.0234 2.0681 2.1111 2.1201 2.1302 2.1348 2.1376 2.1422 2.1431 2.1488 2.1557 2.1610 2.1737 2.2131 2.2220 2.2306 2.2754 2.3061 2.3363 2.4186 2.4638 2.4716 2.4886 2.5155 2.5156 2.5183 2.5259 2.5353 2.5451 2.5479 2.5496 2.5519 2.5587 2.5717 2.5754 2.5943 2.5958 2.6493 2.6680 2.6686 2.6770 2.6797 2.6853 2.7099 2.7716 2.7908 2.8015 2.8035 2.8193 2.8230 2.8313 2.8325 2.8335 2.8394 2.9569 3.0042 3.0295 3.0419 3.1133 3.1412 3.2096 3.2233 3.2302 3.2677 3.4577 3.6819 3.6952 3.7102 3.7664 3.9230 3.9235 3.9345 3.9417 4.1958 4.2137 4.2384 4.3261 4.4275 5.0017 5.3528 5.3625 5.5817 5.6308 5.6586 5.8519 5.9815 6.4829 6.7214 6.8451 6.9606 6.9932 7.0170 7.0799 7.1825 7.2009 7.2295 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7734 -13.6668 -7.4428 -7.2777 -6.2881 -6.1317 -5.2531 -5.1857 -4.2931 -3.9333 -3.4318 -3.4257 -3.1143 -2.8794 -2.7303 -2.7171 -2.7124 -2.6373 -2.4228 -2.3239 -2.3189 -2.2955 -1.9313 -1.9253 -1.9026 -1.8829 -1.8600 -1.7621 -1.6947 -1.6680 -1.6545 -1.6422 -1.5101 -1.4890 -1.3298 -1.2274 -1.2144 -1.2074 -1.1915 -1.1693 -1.0982 -1.0856 -1.0560 -1.0518 -1.0476 -1.0257 -0.9792 -0.8884 -0.8526 -0.8074 -0.7945 -0.7854 -0.7746 -0.7557 -0.7524 -0.7494 -0.7365 -0.7249 -0.6808 -0.6767 -0.6605 -0.6348 -0.6071 -0.5767 -0.4722 -0.4495 -0.3598 -0.3352 -0.3254 -0.3190 -0.2996 -0.2680 -0.2617 -0.2428 -0.2257 -0.2141 -0.2076 -0.2051 -0.1702 -0.1000 -0.0003 0.0294 0.0371 0.0560 0.0660 0.0701 0.0886 0.1077 0.1422 0.1526 0.1592 0.1739 0.1910 0.1933 0.2002 0.2090 0.2829 0.2903 0.3191 0.3430 0.4397 0.4554 0.4697 0.4718 0.4808 0.4923 0.5034 0.5135 0.5299 0.5357 0.5473 0.5519 0.5743 0.6231 0.6385 0.6511 0.6578 0.6660 0.7109 0.7184 0.7455 0.7526 0.7540 0.7617 0.7864 0.8029 0.8142 0.8342 0.8410 0.8602 0.9328 0.9479 0.9584 0.9763 0.9812 0.9873 1.0128 1.0337 1.0954 1.1043 1.1088 1.1267 1.1420 1.1526 1.1690 1.1706 1.1920 1.1950 1.2045 1.2130 1.2250 1.2430 1.2660 1.2804 1.2897 1.3412 1.3580 1.3679 1.3733 1.3810 1.3952 1.4214 1.4249 1.4363 1.4500 1.4609 1.4963 1.5213 1.5398 1.5539 1.5634 1.5693 1.5878 1.5999 1.6229 1.6387 1.6621 1.7018 1.7129 1.7221 1.7256 1.7492 1.7780 1.7995 1.8223 1.8258 1.8392 1.8607 1.8661 1.8864 1.8930 1.9172 1.9367 1.9655 1.9772 2.0120 2.0166 2.0183 2.0280 2.0538 2.0597 2.0755 2.0888 2.1169 2.1198 2.1408 2.1460 2.1576 2.1838 2.1893 2.2040 2.2076 2.2122 2.2212 2.2265 2.2300 2.2479 2.2730 2.3010 2.3288 2.3561 2.3624 2.3674 2.3742 2.3859 2.4015 2.4071 2.4167 2.4260 2.4320 2.4355 2.4480 2.4580 2.4649 2.4738 2.4927 2.5216 2.5280 2.5419 2.5624 2.5749 2.5833 2.5881 2.5975 2.6035 2.6091 2.6151 2.6418 2.6426 2.6812 2.6848 2.6930 2.7049 2.7608 2.8073 2.8261 2.8343 2.8785 2.9261 2.9307 2.9469 2.9607 2.9660 3.0530 3.0687 3.0872 3.1323 3.1775 3.2903 3.4821 3.8204 3.8861 3.9868 4.1307 4.1439 4.1903 4.3490 4.6135 4.9306 5.0241 5.0891 5.3807 5.4248 5.4573 5.4676 5.5838 5.6325 5.8497 6.0473 6.2074 6.3277 6.3579 6.8209 6.8861 6.9786 7.0185 7.1641 7.2843 7.3506 7.3639 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7733 -13.6674 -7.4418 -7.2807 -6.2023 -5.8550 -4.9354 -4.8784 -4.8621 -4.0238 -4.0120 -3.9751 -3.6585 -3.2794 -2.9896 -2.8714 -2.6747 -2.3714 -2.2010 -2.1122 -2.0940 -1.7120 -1.6955 -1.6897 -1.6841 -1.6679 -1.6241 -1.6095 -1.6011 -1.5744 -1.5606 -1.5041 -1.4795 -1.4478 -1.2095 -1.2005 -1.1900 -1.1766 -1.1640 -1.1604 -1.1242 -1.0810 -1.0472 -1.0101 -0.9976 -0.9889 -0.9624 -0.9544 -0.9487 -0.9371 -0.9282 -0.8977 -0.8281 -0.8249 -0.8019 -0.7908 -0.7686 -0.7569 -0.7458 -0.7146 -0.6612 -0.6258 -0.6196 -0.6158 -0.5720 -0.5653 -0.5286 -0.4836 -0.4241 -0.4211 -0.3020 -0.2959 -0.2836 -0.2620 -0.2568 -0.2315 -0.2107 -0.2064 -0.1551 -0.1289 -0.1064 -0.0669 -0.0606 -0.0493 -0.0190 0.0202 0.0858 0.0949 0.1416 0.1525 0.1762 0.1837 0.2303 0.2307 0.2963 0.3384 0.3656 0.3756 0.3860 0.4030 0.4157 0.4185 0.4307 0.4408 0.4645 0.5205 0.5219 0.5264 0.5313 0.5542 0.5589 0.5675 0.5708 0.5789 0.6150 0.6254 0.6712 0.7408 0.7484 0.7637 0.7682 0.7963 0.8127 0.8199 0.8351 0.8420 0.8473 0.8525 0.8627 0.8731 0.9286 0.9347 0.9622 0.9696 0.9715 0.9944 1.0028 1.0067 1.0103 1.0306 1.0415 1.0911 1.1253 1.1353 1.1382 1.1471 1.1551 1.1646 1.1748 1.1829 1.1852 1.2121 1.2245 1.2622 1.2705 1.2741 1.2915 1.2991 1.3880 1.3907 1.4147 1.4274 1.4330 1.4674 1.4765 1.4823 1.4881 1.4941 1.5010 1.5254 1.5257 1.5796 1.5897 1.5973 1.6017 1.6150 1.6385 1.6629 1.6781 1.6790 1.6829 1.7321 1.7365 1.7402 1.7489 1.7610 1.7748 1.8306 1.8703 1.8820 1.8867 1.8960 1.9057 1.9308 1.9345 1.9370 1.9554 1.9613 1.9654 1.9865 2.0026 2.0255 2.0546 2.0683 2.0708 2.0969 2.1098 2.1236 2.1556 2.1617 2.1754 2.1759 2.1828 2.1865 2.2118 2.2191 2.2294 2.2314 2.2543 2.2691 2.2815 2.3148 2.3194 2.3402 2.3810 2.4046 2.4227 2.4462 2.4670 2.4924 2.4982 2.5075 2.5173 2.5243 2.5337 2.5480 2.5489 2.5520 2.5595 2.5673 2.5881 2.6245 2.6363 2.6523 2.6567 2.6672 2.6730 2.6740 2.6854 2.6923 2.6977 2.7069 2.7180 2.7234 2.7387 2.7554 2.7589 2.8045 2.8128 2.8351 3.0400 3.0642 3.1497 3.1703 3.2027 3.4564 3.7393 3.7837 4.1850 4.1943 4.2598 4.3340 4.4484 4.4718 4.6112 4.6735 4.6810 4.7033 4.7109 4.8589 4.8778 4.9100 5.3408 5.6426 5.7778 5.9001 5.9358 5.9428 5.9990 6.1835 6.3443 6.3654 6.3698 6.4671 6.6304 6.6858 6.8142 6.8964 7.1385 7.1826 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7734 -13.6674 -7.4403 -7.2810 -6.2808 -6.1291 -5.2539 -5.1880 -4.2964 -3.9367 -3.4295 -3.4247 -3.1262 -2.8613 -2.7320 -2.7174 -2.7074 -2.6455 -2.4215 -2.3223 -2.3195 -2.2946 -1.9307 -1.9266 -1.8979 -1.8839 -1.8652 -1.7682 -1.6944 -1.6692 -1.6522 -1.6384 -1.5091 -1.4893 -1.3285 -1.2267 -1.2156 -1.2036 -1.1909 -1.1719 -1.0988 -1.0864 -1.0553 -1.0528 -1.0426 -1.0268 -0.9797 -0.8883 -0.8526 -0.8088 -0.7954 -0.7857 -0.7707 -0.7581 -0.7519 -0.7472 -0.7373 -0.7253 -0.6797 -0.6782 -0.6579 -0.6387 -0.6127 -0.5765 -0.4731 -0.4501 -0.3587 -0.3357 -0.3321 -0.3168 -0.2991 -0.2673 -0.2600 -0.2431 -0.2250 -0.2148 -0.2099 -0.2051 -0.1702 -0.0990 0.0026 0.0308 0.0347 0.0571 0.0660 0.0701 0.0867 0.1081 0.1418 0.1510 0.1593 0.1746 0.1921 0.1960 0.2020 0.2088 0.2842 0.2907 0.3184 0.3434 0.4351 0.4570 0.4682 0.4759 0.4828 0.4914 0.5009 0.5095 0.5363 0.5385 0.5444 0.5514 0.5789 0.6189 0.6350 0.6523 0.6564 0.6654 0.7105 0.7194 0.7468 0.7532 0.7548 0.7619 0.7854 0.7998 0.8173 0.8333 0.8353 0.8579 0.9348 0.9471 0.9586 0.9724 0.9779 0.9943 1.0122 1.0337 1.0933 1.1064 1.1099 1.1271 1.1396 1.1568 1.1668 1.1726 1.1921 1.1971 1.2004 1.2122 1.2229 1.2419 1.2662 1.2780 1.2919 1.3467 1.3552 1.3684 1.3705 1.3835 1.3953 1.4197 1.4239 1.4292 1.4498 1.4567 1.5016 1.5198 1.5333 1.5519 1.5636 1.5688 1.5835 1.6043 1.6288 1.6394 1.6555 1.7020 1.7118 1.7244 1.7288 1.7431 1.7837 1.7992 1.8223 1.8228 1.8382 1.8547 1.8718 1.8864 1.8960 1.9193 1.9406 1.9634 1.9772 2.0070 2.0165 2.0180 2.0289 2.0480 2.0638 2.0767 2.0932 2.1149 2.1209 2.1394 2.1467 2.1591 2.1829 2.1958 2.2027 2.2066 2.2117 2.2205 2.2257 2.2282 2.2515 2.2733 2.2986 2.3319 2.3572 2.3612 2.3680 2.3740 2.3872 2.4005 2.4032 2.4163 2.4257 2.4304 2.4389 2.4498 2.4545 2.4632 2.4778 2.4937 2.5182 2.5279 2.5478 2.5634 2.5737 2.5831 2.5885 2.5965 2.6037 2.6092 2.6148 2.6411 2.6419 2.6812 2.6843 2.6944 2.7057 2.7515 2.8131 2.8248 2.8341 2.8791 2.9217 2.9329 2.9483 2.9582 2.9680 3.0474 3.0684 3.0810 3.1335 3.1828 3.2971 3.4829 3.8297 3.8749 3.9886 4.1005 4.1485 4.1891 4.3626 4.6167 4.9610 5.0198 5.0687 5.3791 5.3993 5.4556 5.4712 5.5789 5.6797 5.8091 6.0635 6.1907 6.3038 6.3553 6.8310 6.8983 6.9776 7.0431 7.1661 7.2647 7.3593 7.4073 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7733 -13.6673 -7.4417 -7.2805 -6.2031 -5.8539 -4.9342 -4.8798 -4.8623 -4.0350 -4.0056 -3.9733 -3.6540 -3.2743 -3.0177 -2.8595 -2.6520 -2.3822 -2.2048 -2.1065 -2.1029 -1.7019 -1.6976 -1.6905 -1.6832 -1.6677 -1.6217 -1.6102 -1.6057 -1.5741 -1.5673 -1.5032 -1.4793 -1.4470 -1.2115 -1.1990 -1.1894 -1.1759 -1.1664 -1.1607 -1.0931 -1.0819 -1.0504 -1.0166 -0.9994 -0.9874 -0.9757 -0.9543 -0.9469 -0.9386 -0.9232 -0.8978 -0.8360 -0.8237 -0.8112 -0.7962 -0.7608 -0.7563 -0.7389 -0.7189 -0.6584 -0.6239 -0.6196 -0.6180 -0.5710 -0.5655 -0.5225 -0.4836 -0.4360 -0.4145 -0.3082 -0.3034 -0.2818 -0.2616 -0.2563 -0.2187 -0.2100 -0.2043 -0.1555 -0.1302 -0.1017 -0.0723 -0.0578 -0.0466 -0.0180 0.0051 0.0858 0.0928 0.1432 0.1492 0.1783 0.1815 0.2311 0.2316 0.3017 0.3393 0.3582 0.3820 0.3863 0.4067 0.4158 0.4178 0.4349 0.4379 0.4628 0.5130 0.5222 0.5327 0.5367 0.5527 0.5601 0.5676 0.5731 0.5786 0.6018 0.6359 0.6650 0.7306 0.7509 0.7621 0.7687 0.7839 0.8038 0.8088 0.8347 0.8439 0.8471 0.8594 0.8703 0.9025 0.9265 0.9561 0.9657 0.9693 0.9780 0.9929 1.0036 1.0060 1.0124 1.0304 1.0443 1.0792 1.1243 1.1315 1.1386 1.1467 1.1510 1.1630 1.1788 1.1839 1.1924 1.2037 1.2293 1.2537 1.2706 1.2735 1.2832 1.3076 1.3772 1.4036 1.4200 1.4252 1.4315 1.4635 1.4749 1.4801 1.4844 1.4880 1.5196 1.5244 1.5301 1.5701 1.5867 1.6002 1.6061 1.6161 1.6465 1.6596 1.6710 1.6769 1.6853 1.7193 1.7344 1.7481 1.7590 1.7614 1.7688 1.8249 1.8653 1.8825 1.8910 1.8972 1.9078 1.9169 1.9356 1.9414 1.9487 1.9554 1.9801 1.9874 1.9949 2.0312 2.0543 2.0652 2.0722 2.1002 2.1163 2.1361 2.1457 2.1680 2.1717 2.1757 2.1819 2.1864 2.1977 2.2194 2.2297 2.2389 2.2522 2.2687 2.2790 2.3113 2.3229 2.3399 2.3949 2.4013 2.4228 2.4348 2.4740 2.4847 2.4982 2.5119 2.5191 2.5212 2.5388 2.5461 2.5480 2.5510 2.5600 2.5692 2.5857 2.6331 2.6380 2.6462 2.6571 2.6632 2.6729 2.6772 2.6835 2.6913 2.7004 2.7050 2.7165 2.7311 2.7346 2.7508 2.7675 2.8022 2.8120 2.8198 3.0381 3.0662 3.1624 3.1705 3.2034 3.4328 3.7327 3.7737 4.1845 4.2002 4.2512 4.3782 4.4569 4.4657 4.5969 4.6550 4.6780 4.6993 4.7223 4.8424 4.8785 4.9404 5.3334 5.7302 5.7931 5.9026 5.9281 5.9374 6.0153 6.2039 6.2995 6.3595 6.3705 6.4724 6.5516 6.6752 6.8115 6.8350 7.1393 7.1783 the Fermi energy is 2.4825 ev ! total energy = -4875.90717634 Ry Harris-Foulkes estimate = -4875.90717634 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70894.31257433 Ry hartree contribution = 35986.87840560 Ry xc contribution = -2022.14673861 Ry ewald contribution = 32055.99079663 Ry Dispersion Correction = -2.25538960 Ry smearing contrib. (-TS) = -0.06167603 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.376E-04 4.980E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003076 0.00041634 0.00790865 atom 2 type 1 force = -0.00022501 -0.00007883 0.00780390 atom 3 type 1 force = -0.00014460 0.00006345 0.00604517 atom 4 type 1 force = 0.00022999 0.00013252 0.00733565 atom 5 type 1 force = 0.00397880 0.00042877 -0.01573309 atom 6 type 1 force = 0.00329858 0.00101095 -0.01545824 atom 7 type 1 force = -0.00060925 0.00073275 -0.00045295 atom 8 type 1 force = -0.00104750 -0.00052032 -0.00131328 atom 9 type 1 force = -0.00009530 -0.00056488 -0.00058393 atom 10 type 1 force = 0.00065090 0.00034932 0.00005928 atom 11 type 1 force = 0.00127997 -0.00167727 -0.00264498 atom 12 type 1 force = 0.00133558 -0.00062216 -0.00192445 atom 13 type 1 force = -0.00003964 -0.00019186 0.00787229 atom 14 type 1 force = 0.00027030 -0.00000450 0.00782460 atom 15 type 1 force = -0.00002175 0.00000730 0.00643779 atom 16 type 1 force = 0.00029670 -0.00002768 0.00605005 atom 17 type 1 force = 0.00168461 0.00162266 -0.01542108 atom 18 type 1 force = 0.00263303 0.00117887 -0.01529120 atom 19 type 1 force = -0.00000221 0.00115748 0.00226486 atom 20 type 1 force = 0.00052857 -0.00088992 0.00112360 atom 21 type 1 force = -0.00136048 0.00160213 0.00011199 atom 22 type 1 force = -0.00093487 -0.00059515 0.00087697 atom 23 type 1 force = -0.00114671 0.00107656 -0.00235998 atom 24 type 1 force = -0.00105162 0.00104999 -0.00195522 atom 25 type 1 force = 0.00004048 -0.00012790 0.00781385 atom 26 type 1 force = 0.00048019 -0.00006090 0.00783381 atom 27 type 1 force = 0.00034795 0.00025670 0.00592303 atom 28 type 1 force = -0.00005437 0.00011360 0.00604364 atom 29 type 1 force = 0.00236141 0.00220404 -0.01477319 atom 30 type 1 force = 0.00149613 0.00294904 -0.01552423 atom 31 type 1 force = -0.00129394 -0.00011965 0.00044252 atom 32 type 1 force = -0.00078776 -0.00206449 0.00214962 atom 33 type 1 force = -0.00249384 -0.00011159 0.00274857 atom 34 type 1 force = -0.00076190 0.00079509 -0.00038452 atom 35 type 1 force = -0.00266072 0.00032082 0.00030129 atom 36 type 1 force = -0.00060468 -0.00057789 -0.00138370 atom 37 type 1 force = -0.00000087 0.00031172 0.00776899 atom 38 type 1 force = -0.00010285 -0.00001003 0.00780490 atom 39 type 1 force = 0.00015987 -0.00006402 0.00605861 atom 40 type 1 force = -0.00009932 -0.00004791 0.00619921 atom 41 type 1 force = 0.00262769 0.00195067 -0.01571522 atom 42 type 1 force = 0.00203685 0.00047679 -0.01494612 atom 43 type 1 force = 0.00061618 0.00080184 0.00071723 atom 44 type 1 force = 0.00134176 -0.00131512 0.00080775 atom 45 type 1 force = -0.00036039 -0.00076358 0.00159535 atom 46 type 1 force = -0.00127836 -0.00204798 0.00228868 atom 47 type 1 force = 0.00040259 -0.00057131 -0.00230856 atom 48 type 1 force = -0.00034018 -0.00018118 -0.00096154 atom 49 type 2 force = -0.00954724 -0.00583881 0.00041600 atom 50 type 2 force = 0.00199235 -0.00671161 0.00730324 atom 51 type 3 force = 0.00432849 0.00498626 0.00594120 atom 52 type 3 force = -0.00550733 -0.00292659 0.00047299 atom 53 type 3 force = -0.00882752 0.00017035 -0.00139839 atom 54 type 3 force = 0.00701201 0.00254711 -0.00181143 Total force = 0.024496 Total SCF correction = 0.000064 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.376E-04 4.980E-04 total stress (Ry/bohr**3) (kbar) P= -26.88 -0.00024484 0.00000221 -0.00002370 -36.02 0.33 -3.49 0.00000221 -0.00024370 -0.00001412 0.33 -35.85 -2.08 -0.00002370 -0.00001412 -0.00005972 -3.49 -2.08 -8.79 number of scf cycles = 25 number of bfgs steps = 24 energy old = -4875.9065222566 Ry energy new = -4875.9071763382 Ry CASE: energy _new < energy _old new trust radius = 0.0634617701 bohr new conv_thr = 0.0000000007 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.792197762 3.528457798 5.204915081 Ni 3.541004644 1.774892667 5.218390165 Ni 3.538892970 3.531475270 6.940792775 Ni 1.815886529 1.786117235 6.944052360 Ni 1.764534091 3.582336526 8.621802612 Ni 3.540561011 1.748253848 8.719437332 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.782507086 7.047719643 5.203940111 Ni 3.532937566 5.292554959 5.206101692 Ni 3.547232117 7.072800360 6.939939329 Ni 1.804513179 5.310815600 6.917844840 Ni 1.786218062 7.040172429 8.620151352 Ni 3.583202229 5.301968968 8.613133827 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.300221492 3.536440526 5.212849171 Ni 7.056023545 1.777557187 5.197308377 Ni 7.108796506 3.536378420 6.884305710 Ni 5.303440464 1.771629292 6.919906045 Ni 5.385362051 3.584920575 8.486511602 Ni 7.077467513 1.792582278 8.603533800 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.288430445 7.052466754 5.200571886 Ni 7.052863194 5.297878292 5.203997190 Ni 7.074374315 7.069916638 6.908370016 Ni 5.300667768 5.326159960 6.883579549 Ni 5.327348658 7.058064358 8.602967211 Ni 7.059464779 5.315558494 8.591675746 N 4.058319445 2.439067649 10.544473276 N 3.014963935 3.199363663 11.209105292 H 4.802025571 3.130894676 10.315046830 H 4.526624539 1.739911746 11.138921953 H 3.331926943 3.445015635 12.152800013 H 2.184431997 2.595858576 11.259254203 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001079 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001077 negative rho (up, down): 8.049E-04 5.033E-04 total cpu time spent up to now is 15341.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 4.439E-03 4.174E-03 total cpu time spent up to now is 15363.7 secs total energy = -4875.90478438 Ry Harris-Foulkes estimate = -4875.90804622 Ry estimated scf accuracy < 0.00960838 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 6.7 negative rho (up, down): 3.625E-03 3.401E-03 total cpu time spent up to now is 15377.3 secs total energy = -4875.85572499 Ry Harris-Foulkes estimate = -4875.95506642 Ry estimated scf accuracy < 10.09974666 Ry total magnetization = 29.48 Bohr mag/cell absolute magnetization = 34.24 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 8.1 negative rho (up, down): 3.043E-03 2.821E-03 total cpu time spent up to now is 15391.9 secs total energy = -4875.89941903 Ry Harris-Foulkes estimate = -4875.91583218 Ry estimated scf accuracy < 1.36175800 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 5.1 negative rho (up, down): 2.631E-03 2.410E-03 total cpu time spent up to now is 15404.0 secs total energy = -4875.90737238 Ry Harris-Foulkes estimate = -4875.90822583 Ry estimated scf accuracy < 0.02166539 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 1.0 negative rho (up, down): 2.265E-03 2.053E-03 total cpu time spent up to now is 15411.1 secs total energy = -4875.90780208 Ry Harris-Foulkes estimate = -4875.90786623 Ry estimated scf accuracy < 0.00096726 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 1.0 negative rho (up, down): 1.698E-03 1.525E-03 total cpu time spent up to now is 15418.2 secs total energy = -4875.90781957 Ry Harris-Foulkes estimate = -4875.90790368 Ry estimated scf accuracy < 0.00157705 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 2.0 negative rho (up, down): 1.407E-03 1.248E-03 total cpu time spent up to now is 15426.0 secs total energy = -4875.90783657 Ry Harris-Foulkes estimate = -4875.90792817 Ry estimated scf accuracy < 0.00160651 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 1.0 negative rho (up, down): 1.212E-03 1.057E-03 total cpu time spent up to now is 15433.2 secs total energy = -4875.90788802 Ry Harris-Foulkes estimate = -4875.90790385 Ry estimated scf accuracy < 0.00034699 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 1.0 negative rho (up, down): 1.039E-03 8.953E-04 total cpu time spent up to now is 15440.3 secs total energy = -4875.90790387 Ry Harris-Foulkes estimate = -4875.90791350 Ry estimated scf accuracy < 0.00032681 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.62E-08, avg # of iterations = 1.0 negative rho (up, down): 9.321E-04 7.888E-04 total cpu time spent up to now is 15447.4 secs total energy = -4875.90791131 Ry Harris-Foulkes estimate = -4875.90792133 Ry estimated scf accuracy < 0.00021540 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 1.0 negative rho (up, down): 8.628E-04 7.153E-04 total cpu time spent up to now is 15454.5 secs total energy = -4875.90791603 Ry Harris-Foulkes estimate = -4875.90792036 Ry estimated scf accuracy < 0.00004049 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.20E-09, avg # of iterations = 1.1 negative rho (up, down): 7.986E-04 6.530E-04 total cpu time spent up to now is 15461.9 secs total energy = -4875.90790407 Ry Harris-Foulkes estimate = -4875.90793835 Ry estimated scf accuracy < 0.00217592 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.20E-09, avg # of iterations = 1.0 negative rho (up, down): 7.682E-04 6.194E-04 total cpu time spent up to now is 15469.1 secs total energy = -4875.90792003 Ry Harris-Foulkes estimate = -4875.90792667 Ry estimated scf accuracy < 0.00058467 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.20E-09, avg # of iterations = 1.0 negative rho (up, down): 7.201E-04 5.772E-04 total cpu time spent up to now is 15476.3 secs total energy = -4875.90792154 Ry Harris-Foulkes estimate = -4875.90792964 Ry estimated scf accuracy < 0.00047940 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.20E-09, avg # of iterations = 1.0 negative rho (up, down): 6.971E-04 5.546E-04 total cpu time spent up to now is 15483.5 secs total energy = -4875.90792705 Ry Harris-Foulkes estimate = -4875.90792740 Ry estimated scf accuracy < 0.00001603 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 1.0 negative rho (up, down): 6.794E-04 5.397E-04 total cpu time spent up to now is 15490.5 secs total energy = -4875.90792786 Ry Harris-Foulkes estimate = -4875.90792813 Ry estimated scf accuracy < 0.00001226 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 1.6 negative rho (up, down): 6.689E-04 5.308E-04 total cpu time spent up to now is 15498.3 secs total energy = -4875.90792817 Ry Harris-Foulkes estimate = -4875.90792883 Ry estimated scf accuracy < 0.00001744 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 1.0 negative rho (up, down): 6.608E-04 5.230E-04 total cpu time spent up to now is 15505.4 secs total energy = -4875.90792887 Ry Harris-Foulkes estimate = -4875.90792880 Ry estimated scf accuracy < 0.00000195 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 2.0 negative rho (up, down): 6.558E-04 5.187E-04 total cpu time spent up to now is 15513.3 secs total energy = -4875.90792893 Ry Harris-Foulkes estimate = -4875.90792915 Ry estimated scf accuracy < 0.00000547 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 1.0 negative rho (up, down): 6.513E-04 5.140E-04 total cpu time spent up to now is 15520.4 secs total energy = -4875.90792918 Ry Harris-Foulkes estimate = -4875.90792917 Ry estimated scf accuracy < 0.00000177 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 1.0 negative rho (up, down): 6.484E-04 5.112E-04 total cpu time spent up to now is 15527.8 secs total energy = -4875.90792927 Ry Harris-Foulkes estimate = -4875.90792929 Ry estimated scf accuracy < 0.00000124 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.452E-04 5.076E-04 total cpu time spent up to now is 15535.0 secs total energy = -4875.90792929 Ry Harris-Foulkes estimate = -4875.90792945 Ry estimated scf accuracy < 0.00000929 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.436E-04 5.059E-04 total cpu time spent up to now is 15542.1 secs total energy = -4875.90792941 Ry Harris-Foulkes estimate = -4875.90792947 Ry estimated scf accuracy < 0.00000823 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.425E-04 5.048E-04 total cpu time spent up to now is 15549.3 secs total energy = -4875.90792931 Ry Harris-Foulkes estimate = -4875.90792966 Ry estimated scf accuracy < 0.00002191 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.040E-04 total cpu time spent up to now is 15556.5 secs total energy = -4875.90792952 Ry Harris-Foulkes estimate = -4875.90792951 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-11, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.024E-04 total cpu time spent up to now is 15563.7 secs total energy = -4875.90792956 Ry Harris-Foulkes estimate = -4875.90792955 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-11, avg # of iterations = 1.0 negative rho (up, down): 6.399E-04 5.018E-04 total cpu time spent up to now is 15570.9 secs total energy = -4875.90792959 Ry Harris-Foulkes estimate = -4875.90792959 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-11, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.011E-04 total cpu time spent up to now is 15578.2 secs total energy = -4875.90792961 Ry Harris-Foulkes estimate = -4875.90792960 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.385E-04 4.999E-04 total cpu time spent up to now is 15585.4 secs total energy = -4875.90792964 Ry Harris-Foulkes estimate = -4875.90792962 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.996E-04 total cpu time spent up to now is 15592.5 secs total energy = -4875.90792965 Ry Harris-Foulkes estimate = -4875.90792965 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 4.990E-04 total cpu time spent up to now is 15599.7 secs total energy = -4875.90792967 Ry Harris-Foulkes estimate = -4875.90792966 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.15E-12, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.985E-04 total cpu time spent up to now is 15606.9 secs total energy = -4875.90792968 Ry Harris-Foulkes estimate = -4875.90792967 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.15E-12, avg # of iterations = 1.0 negative rho (up, down): 6.371E-04 4.979E-04 total cpu time spent up to now is 15614.0 secs total energy = -4875.90792970 Ry Harris-Foulkes estimate = -4875.90792968 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.15E-12, avg # of iterations = 1.0 negative rho (up, down): 6.372E-04 4.981E-04 total cpu time spent up to now is 15621.2 secs total energy = -4875.90792969 Ry Harris-Foulkes estimate = -4875.90792970 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.15E-12, avg # of iterations = 1.0 negative rho (up, down): 6.371E-04 4.979E-04 total cpu time spent up to now is 15628.3 secs total energy = -4875.90792970 Ry Harris-Foulkes estimate = -4875.90792970 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.15E-12, avg # of iterations = 1.0 negative rho (up, down): 6.369E-04 4.976E-04 total cpu time spent up to now is 15635.4 secs total energy = -4875.90792970 Ry Harris-Foulkes estimate = -4875.90792970 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.15E-12, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.974E-04 total cpu time spent up to now is 15642.5 secs total energy = -4875.90792971 Ry Harris-Foulkes estimate = -4875.90792971 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.15E-12, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.972E-04 total cpu time spent up to now is 15649.7 secs total energy = -4875.90792971 Ry Harris-Foulkes estimate = -4875.90792971 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.972E-04 total cpu time spent up to now is 15656.8 secs total energy = -4875.90792971 Ry Harris-Foulkes estimate = -4875.90792971 Ry estimated scf accuracy < 8.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15663.9 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15671.1 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15678.1 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15685.3 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15692.4 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15699.5 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 8.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15706.6 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15713.8 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15720.9 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.49E-13, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 total cpu time spent up to now is 15727.9 secs total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 9.8E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.99E-13, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.971E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 2 charge: 7.3481 magn: 0.7179 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6523 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6539 constr: 0.0000 atom: 5 charge: 7.3423 magn: 0.6144 constr: 0.0000 atom: 6 charge: 7.3424 magn: 0.6222 constr: 0.0000 atom: 7 charge: 7.3302 magn: 0.6098 constr: 0.0000 atom: 8 charge: 7.3329 magn: 0.6186 constr: 0.0000 atom: 9 charge: 7.2852 magn: 0.6457 constr: 0.0000 atom: 10 charge: 7.2889 magn: 0.6266 constr: 0.0000 atom: 11 charge: 7.0903 magn: 0.6813 constr: 0.0000 atom: 12 charge: 7.2460 magn: 0.5829 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7179 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6516 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6464 constr: 0.0000 atom: 17 charge: 7.3424 magn: 0.6207 constr: 0.0000 atom: 18 charge: 7.3426 magn: 0.6093 constr: 0.0000 atom: 19 charge: 7.3296 magn: 0.6189 constr: 0.0000 atom: 20 charge: 7.3296 magn: 0.6185 constr: 0.0000 atom: 21 charge: 7.3026 magn: 0.6211 constr: 0.0000 atom: 22 charge: 7.2791 magn: 0.6294 constr: 0.0000 atom: 23 charge: 7.2761 magn: 0.7071 constr: 0.0000 atom: 24 charge: 7.2722 magn: 0.6895 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7221 constr: 0.0000 atom: 26 charge: 7.3481 magn: 0.7189 constr: 0.0000 atom: 27 charge: 7.3375 magn: 0.6531 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6463 constr: 0.0000 atom: 29 charge: 7.3425 magn: 0.6146 constr: 0.0000 atom: 30 charge: 7.3421 magn: 0.6222 constr: 0.0000 atom: 31 charge: 7.3302 magn: 0.6070 constr: 0.0000 atom: 32 charge: 7.3268 magn: 0.6228 constr: 0.0000 atom: 33 charge: 7.2733 magn: 0.6286 constr: 0.0000 atom: 34 charge: 7.2995 magn: 0.6402 constr: 0.0000 atom: 35 charge: 7.1516 magn: 0.6110 constr: 0.0000 atom: 36 charge: 7.2748 magn: 0.6827 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7185 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7212 constr: 0.0000 atom: 39 charge: 7.3375 magn: 0.6518 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6463 constr: 0.0000 atom: 41 charge: 7.3425 magn: 0.6153 constr: 0.0000 atom: 42 charge: 7.3425 magn: 0.6140 constr: 0.0000 atom: 43 charge: 7.3308 magn: 0.6108 constr: 0.0000 atom: 44 charge: 7.3307 magn: 0.6238 constr: 0.0000 atom: 45 charge: 7.3028 magn: 0.6317 constr: 0.0000 atom: 46 charge: 7.2815 magn: 0.6251 constr: 0.0000 atom: 47 charge: 7.2656 magn: 0.6978 constr: 0.0000 atom: 48 charge: 7.2541 magn: 0.6983 constr: 0.0000 atom: 49 charge: 0.6122 magn: -0.0003 constr: 0.0000 atom: 50 charge: 0.8967 magn: -0.0008 constr: 0.0000 atom: 51 charge: 0.0736 magn: -0.0009 constr: 0.0000 atom: 52 charge: 0.2748 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.3912 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.3852 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 15735.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8015 -13.7094 -7.4336 -7.3282 -6.5342 -6.1819 -5.5262 -4.2064 -3.6943 -3.6857 -3.6723 -3.6652 -3.1309 -2.9230 -2.9118 -2.9056 -2.8462 -2.6879 -2.4301 -2.4211 -2.4095 -2.4031 -2.2266 -2.2076 -2.2033 -2.1478 -2.1474 -2.1354 -2.0986 -2.0978 -2.0171 -2.0102 -2.0045 -1.9355 -1.7573 -1.7467 -1.7439 -1.7063 -1.7059 -1.5481 -1.4925 -1.4725 -1.4722 -1.4025 -1.3660 -1.3584 -1.3527 -1.3368 -1.3313 -1.3248 -1.2239 -1.2217 -1.2057 -1.2016 -1.1816 -1.1670 -1.0115 -0.9268 -0.9209 -0.9183 -0.9171 -0.9137 -0.9113 -0.9034 -0.8933 -0.8662 -0.7818 -0.7776 -0.7694 -0.7656 -0.7620 -0.7575 -0.7528 -0.7440 -0.7390 -0.7206 -0.6937 -0.6849 -0.6815 -0.6760 -0.6654 -0.6534 -0.6411 -0.6189 -0.5628 -0.5626 -0.5614 -0.5591 -0.4826 -0.4036 -0.3854 -0.3817 -0.3729 -0.3375 -0.3298 -0.3247 -0.3196 -0.2024 -0.1965 -0.1924 -0.1836 -0.1665 -0.1569 -0.1342 -0.1224 -0.1082 -0.0572 -0.0538 -0.0416 -0.0405 -0.0357 -0.0323 -0.0128 -0.0004 0.0231 0.0434 0.0514 0.0573 0.0591 0.0867 0.1005 0.1064 0.1127 0.1821 0.1837 0.1995 0.2043 0.2079 0.2152 0.2287 0.2454 0.3437 0.3533 0.3551 0.3746 0.3918 0.3951 0.5168 0.5371 0.5623 0.5653 0.5770 0.6068 0.6482 0.6489 0.6499 0.6501 0.6529 0.6859 0.7006 0.7129 0.7238 0.7387 0.7411 0.7428 0.7484 0.7713 0.7873 0.8137 0.8231 0.8478 0.8623 0.8689 0.8752 0.9007 0.9268 0.9272 0.9327 0.9432 0.9571 0.9614 0.9635 0.9679 0.9727 0.9922 1.0150 1.0156 1.0396 1.0429 1.0488 1.0592 1.0670 1.0725 1.0896 1.1189 1.1268 1.1387 1.1547 1.1589 1.1656 1.1715 1.1850 1.1956 1.2174 1.2188 1.2212 1.2371 1.2640 1.3242 1.3320 1.3354 1.3701 1.3837 1.3878 1.3909 1.3963 1.3991 1.4029 1.4065 1.4136 1.4148 1.5033 1.5450 1.5522 1.5668 1.5763 1.5861 1.5967 1.6028 1.6237 1.6573 1.6687 1.7023 1.7119 1.7312 1.7352 1.7439 1.7458 1.7553 1.7622 1.7645 1.7936 1.7990 1.8214 1.8290 1.8474 1.8883 1.8904 1.8964 1.9032 1.9130 1.9207 1.9218 1.9237 1.9306 1.9356 1.9507 2.0117 2.0191 2.0260 2.0317 2.0341 2.0362 2.0470 2.0507 2.0657 2.0690 2.1388 2.3046 2.3084 2.6315 2.6425 2.6603 2.6714 2.7007 2.7047 2.7494 2.8222 3.2313 3.2755 3.2864 3.3059 3.3636 3.4263 3.4576 3.4604 3.4863 3.7629 3.7809 3.8110 4.0086 4.3629 4.9921 5.3276 5.3324 5.3473 5.3776 5.4134 5.6531 5.9603 6.5045 6.6103 6.7375 6.8832 6.9189 6.9649 7.0299 7.0325 7.0378 7.0691 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8014 -13.7094 -7.4345 -7.3287 -6.2550 -6.0956 -5.2049 -5.1349 -4.2581 -3.9065 -3.4348 -3.4259 -3.1485 -2.9486 -2.8056 -2.7926 -2.7791 -2.7186 -2.5346 -2.5275 -2.4939 -2.4615 -2.2434 -2.2331 -2.1897 -2.1060 -2.0830 -2.0272 -2.0170 -1.9141 -1.8969 -1.8878 -1.8671 -1.8350 -1.6911 -1.6443 -1.6283 -1.6044 -1.5954 -1.5676 -1.5548 -1.5424 -1.5205 -1.4447 -1.4145 -1.3449 -1.3170 -1.3156 -1.3082 -1.3017 -1.2886 -1.2726 -1.2509 -1.2170 -1.2101 -1.1926 -1.1690 -1.1560 -1.1291 -1.1196 -1.1115 -1.0960 -1.0468 -1.0318 -1.0179 -0.9480 -0.8839 -0.8629 -0.8396 -0.7853 -0.7740 -0.7420 -0.7368 -0.7296 -0.7240 -0.7210 -0.7140 -0.7102 -0.6988 -0.6544 -0.5531 -0.5409 -0.5053 -0.4959 -0.4724 -0.4545 -0.4308 -0.4247 -0.3703 -0.3600 -0.3371 -0.3335 -0.3292 -0.3212 -0.3021 -0.2944 -0.2790 -0.2656 -0.2270 -0.1925 -0.1861 -0.1262 -0.0873 -0.0757 -0.0597 -0.0556 -0.0479 -0.0397 -0.0321 -0.0262 -0.0112 -0.0054 0.0172 0.0537 0.0750 0.0903 0.0977 0.1182 0.1208 0.1379 0.1650 0.1752 0.1823 0.1859 0.1903 0.1992 0.2256 0.2374 0.2866 0.2973 0.3123 0.3156 0.3291 0.3338 0.3471 0.3505 0.3706 0.3785 0.3995 0.4814 0.4974 0.5058 0.5193 0.5288 0.5402 0.5491 0.5592 0.5632 0.5720 0.5831 0.5940 0.5997 0.6285 0.6392 0.6987 0.7476 0.7563 0.7721 0.7844 0.7925 0.7983 0.8030 0.8098 0.8146 0.8170 0.8238 0.8396 0.8743 0.9362 0.9462 0.9586 0.9635 0.9997 1.0100 1.0174 1.0294 1.0745 1.0839 1.0939 1.1002 1.1115 1.1339 1.1602 1.1729 1.1812 1.2010 1.2098 1.2281 1.2681 1.2788 1.3011 1.3102 1.3153 1.3289 1.3400 1.3469 1.3531 1.3666 1.3725 1.3795 1.4028 1.4115 1.4295 1.4334 1.4437 1.4504 1.4556 1.4719 1.4777 1.5312 1.5382 1.5526 1.5566 1.5629 1.5671 1.5773 1.5804 1.6087 1.6279 1.6314 1.6557 1.6599 1.6626 1.6713 1.7040 1.7264 1.7310 1.7339 1.7380 1.7425 1.7542 1.7626 1.7663 1.7767 1.7856 1.7872 1.8007 1.8154 1.8223 1.8371 1.8425 1.8484 1.8518 1.8587 1.8625 1.8841 1.8845 1.9167 1.9227 1.9317 1.9332 1.9448 1.9733 2.0206 2.0383 2.0460 2.0818 2.0948 2.1464 2.3197 2.3242 2.3665 2.3726 2.5181 2.5242 2.5745 2.6022 2.6207 2.7938 3.0174 3.5493 3.6023 3.7514 3.7918 3.8125 3.9082 4.0725 4.2431 4.7576 4.8541 4.9315 5.1218 5.1331 5.1669 5.3005 5.3869 5.4648 5.6765 5.8246 6.1540 6.2302 6.3288 6.6830 6.8308 6.9047 6.9219 7.0442 7.1874 7.2916 7.3724 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8013 -13.7100 -7.4333 -7.3319 -6.1897 -5.8012 -4.8918 -4.8325 -4.8178 -4.0059 -3.9921 -3.9583 -3.6469 -3.3293 -3.0659 -2.9180 -2.7742 -2.5497 -2.3241 -2.2744 -2.2591 -2.0279 -2.0064 -2.0030 -1.9939 -1.9491 -1.9228 -1.8982 -1.8615 -1.8404 -1.8325 -1.8106 -1.7798 -1.7391 -1.6095 -1.6058 -1.5813 -1.5734 -1.5427 -1.5409 -1.5262 -1.4679 -1.4646 -1.4447 -1.4300 -1.4251 -1.4025 -1.3942 -1.3682 -1.3604 -1.3513 -1.3382 -1.3055 -1.3032 -1.2985 -1.2921 -1.2510 -1.2276 -1.2206 -1.1935 -1.1485 -1.1366 -1.0110 -1.0048 -0.9844 -0.9716 -0.9526 -0.9156 -0.8791 -0.8687 -0.8398 -0.8212 -0.7969 -0.7697 -0.7539 -0.7469 -0.7280 -0.6880 -0.6713 -0.5566 -0.5410 -0.5381 -0.5346 -0.5310 -0.5155 -0.5083 -0.4578 -0.4457 -0.4318 -0.4254 -0.4222 -0.3668 -0.3449 -0.3437 -0.2517 -0.2165 -0.2131 -0.1583 -0.1429 -0.1237 -0.1108 -0.0855 -0.0778 -0.0706 -0.0523 -0.0491 -0.0326 -0.0119 -0.0069 0.0197 0.0247 0.0286 0.0311 0.0384 0.1185 0.1222 0.1247 0.1391 0.1473 0.1722 0.1780 0.1895 0.2014 0.2037 0.2075 0.2258 0.2351 0.2403 0.2528 0.2609 0.2960 0.3019 0.3080 0.3143 0.3241 0.3551 0.3677 0.3703 0.3780 0.3943 0.4478 0.4739 0.4932 0.5051 0.5131 0.5345 0.5402 0.5624 0.5805 0.5960 0.6062 0.6078 0.6131 0.6191 0.6237 0.6406 0.6696 0.7180 0.7541 0.7571 0.7968 0.8066 0.8127 0.8339 0.8396 0.8428 0.8518 0.8554 0.8654 0.8725 0.8748 0.9102 0.9397 0.9558 0.9683 0.9822 1.0155 1.0288 1.0331 1.0361 1.0452 1.1103 1.1147 1.1275 1.1338 1.1387 1.1689 1.2003 1.2066 1.2125 1.2462 1.2548 1.2589 1.2633 1.2725 1.2794 1.2830 1.2867 1.3200 1.3311 1.3503 1.3728 1.3812 1.4308 1.4349 1.4427 1.4454 1.4538 1.4661 1.4915 1.5014 1.5097 1.5134 1.5168 1.5335 1.5429 1.5527 1.5615 1.5833 1.5958 1.6202 1.6431 1.6663 1.6774 1.6960 1.7040 1.7441 1.7672 1.7689 1.7833 1.7900 1.8024 1.8055 1.8096 1.8269 1.8334 1.8352 1.8408 1.8485 1.8546 1.8750 1.8882 1.9013 1.9054 1.9168 1.9201 1.9248 1.9258 1.9326 1.9391 1.9414 1.9464 1.9530 1.9569 1.9719 1.9894 2.0282 2.0308 2.0389 2.1062 2.5265 2.5739 2.6322 2.6458 2.7631 3.0830 3.2970 3.3441 3.7369 3.7376 3.9670 4.0409 4.0562 4.0854 4.3249 4.3583 4.4256 4.4519 4.4637 4.6113 4.6171 4.6870 5.2742 5.5030 5.6248 5.6666 5.6933 5.7042 5.7984 6.0573 6.0990 6.1230 6.2738 6.4130 6.5212 6.6065 6.6605 6.7284 6.9607 6.9886 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8014 -13.7100 -7.4324 -7.3316 -6.2466 -6.0945 -5.2055 -5.1374 -4.2613 -3.9099 -3.4318 -3.4255 -3.1583 -2.9340 -2.8061 -2.7924 -2.7759 -2.7250 -2.5346 -2.5267 -2.4963 -2.4576 -2.2430 -2.2338 -2.1880 -2.1027 -2.0864 -2.0300 -2.0185 -1.9154 -1.8990 -1.8862 -1.8688 -1.8298 -1.6896 -1.6448 -1.6276 -1.6040 -1.5953 -1.5649 -1.5575 -1.5433 -1.5216 -1.4402 -1.4178 -1.3465 -1.3205 -1.3161 -1.3083 -1.3018 -1.2835 -1.2720 -1.2508 -1.2157 -1.2079 -1.1961 -1.1690 -1.1564 -1.1300 -1.1186 -1.1076 -1.0965 -1.0475 -1.0311 -1.0197 -0.9474 -0.8843 -0.8583 -0.8482 -0.7865 -0.7765 -0.7467 -0.7362 -0.7328 -0.7251 -0.7205 -0.7117 -0.7063 -0.6996 -0.6525 -0.5519 -0.5379 -0.5044 -0.4980 -0.4731 -0.4540 -0.4299 -0.4259 -0.3705 -0.3593 -0.3370 -0.3331 -0.3311 -0.3200 -0.3003 -0.2940 -0.2795 -0.2624 -0.2283 -0.1926 -0.1850 -0.1262 -0.0884 -0.0782 -0.0607 -0.0580 -0.0477 -0.0378 -0.0277 -0.0243 -0.0136 -0.0075 0.0240 0.0493 0.0681 0.0918 0.0988 0.1182 0.1206 0.1413 0.1653 0.1743 0.1812 0.1859 0.1897 0.1968 0.2249 0.2391 0.2810 0.2992 0.3083 0.3170 0.3283 0.3333 0.3460 0.3496 0.3752 0.3799 0.4006 0.4780 0.4980 0.5095 0.5211 0.5279 0.5414 0.5463 0.5572 0.5638 0.5724 0.5837 0.5926 0.5979 0.6302 0.6401 0.6976 0.7457 0.7653 0.7716 0.7813 0.7917 0.7983 0.8035 0.8130 0.8138 0.8172 0.8249 0.8384 0.8674 0.9361 0.9431 0.9562 0.9632 0.9964 1.0063 1.0130 1.0390 1.0708 1.0840 1.0956 1.1002 1.1119 1.1351 1.1630 1.1734 1.1805 1.1995 1.2124 1.2252 1.2681 1.2774 1.3025 1.3124 1.3168 1.3267 1.3413 1.3479 1.3539 1.3650 1.3721 1.3818 1.3964 1.4097 1.4307 1.4385 1.4443 1.4508 1.4543 1.4715 1.4774 1.5314 1.5388 1.5480 1.5572 1.5626 1.5665 1.5744 1.5825 1.6072 1.6286 1.6376 1.6542 1.6597 1.6628 1.6744 1.7033 1.7255 1.7290 1.7334 1.7372 1.7434 1.7547 1.7614 1.7674 1.7747 1.7852 1.7872 1.8036 1.8157 1.8242 1.8382 1.8412 1.8483 1.8512 1.8588 1.8624 1.8826 1.8842 1.9147 1.9247 1.9328 1.9337 1.9455 1.9719 2.0169 2.0376 2.0470 2.0834 2.0953 2.1468 2.3180 2.3269 2.3665 2.3721 2.5140 2.5273 2.5553 2.6044 2.6274 2.8022 3.0174 3.5594 3.5907 3.7549 3.7885 3.8101 3.8774 4.0851 4.2514 4.7807 4.8374 4.9338 5.1218 5.1305 5.1686 5.2547 5.4069 5.4890 5.6438 5.8501 6.1204 6.2312 6.3096 6.6991 6.8319 6.9040 6.9377 7.0576 7.1998 7.3045 7.3621 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8013 -13.7099 -7.4333 -7.3317 -6.1904 -5.8001 -4.8903 -4.8358 -4.8164 -4.0181 -3.9848 -3.9564 -3.6423 -3.3246 -3.0871 -2.9082 -2.7611 -2.5561 -2.3251 -2.2710 -2.2651 -2.0281 -2.0053 -2.0026 -1.9927 -1.9529 -1.9147 -1.9003 -1.8616 -1.8482 -1.8264 -1.8122 -1.7799 -1.7368 -1.6080 -1.6054 -1.5905 -1.5693 -1.5463 -1.5386 -1.5257 -1.4719 -1.4619 -1.4332 -1.4316 -1.4260 -1.4146 -1.3849 -1.3721 -1.3665 -1.3511 -1.3263 -1.3067 -1.3023 -1.2981 -1.2916 -1.2512 -1.2304 -1.2168 -1.1972 -1.1469 -1.1421 -1.0190 -1.0068 -0.9846 -0.9790 -0.9502 -0.8923 -0.8808 -0.8743 -0.8315 -0.8288 -0.8144 -0.7594 -0.7538 -0.7296 -0.7232 -0.6924 -0.6806 -0.5546 -0.5487 -0.5430 -0.5336 -0.5266 -0.5146 -0.5098 -0.4590 -0.4399 -0.4332 -0.4273 -0.4255 -0.3663 -0.3443 -0.3431 -0.2520 -0.2175 -0.2110 -0.1604 -0.1432 -0.1204 -0.1130 -0.0874 -0.0789 -0.0677 -0.0555 -0.0439 -0.0330 -0.0159 -0.0032 0.0198 0.0214 0.0309 0.0362 0.0392 0.1065 0.1143 0.1295 0.1372 0.1490 0.1642 0.1677 0.1781 0.1953 0.2037 0.2102 0.2211 0.2370 0.2486 0.2554 0.2783 0.2929 0.3079 0.3112 0.3136 0.3527 0.3592 0.3649 0.3703 0.3779 0.3943 0.4478 0.4835 0.4988 0.5031 0.5122 0.5322 0.5420 0.5657 0.5747 0.6040 0.6066 0.6077 0.6119 0.6159 0.6222 0.6393 0.6671 0.7005 0.7417 0.7686 0.7899 0.8069 0.8104 0.8327 0.8428 0.8439 0.8533 0.8592 0.8655 0.8707 0.8942 0.9184 0.9381 0.9532 0.9666 0.9913 1.0120 1.0227 1.0293 1.0325 1.0566 1.1071 1.1166 1.1234 1.1264 1.1500 1.1644 1.1943 1.2046 1.2184 1.2361 1.2574 1.2595 1.2638 1.2710 1.2753 1.2821 1.2880 1.3196 1.3290 1.3405 1.3748 1.3816 1.4311 1.4341 1.4439 1.4499 1.4576 1.4687 1.4888 1.5050 1.5111 1.5128 1.5217 1.5305 1.5437 1.5532 1.5638 1.5746 1.5846 1.6172 1.6484 1.6740 1.6819 1.6945 1.7102 1.7442 1.7570 1.7678 1.7834 1.7914 1.7984 1.8069 1.8119 1.8273 1.8319 1.8363 1.8429 1.8497 1.8541 1.8699 1.8942 1.9027 1.9051 1.9155 1.9200 1.9236 1.9268 1.9334 1.9369 1.9446 1.9471 1.9555 1.9604 1.9655 1.9879 2.0225 2.0381 2.0431 2.0894 2.5197 2.5966 2.6249 2.6366 2.7735 3.0609 3.2893 3.3334 3.7326 3.7471 3.9526 4.0489 4.0793 4.1157 4.3176 4.3473 4.3872 4.4592 4.4832 4.5979 4.6138 4.7041 5.2682 5.5901 5.6422 5.6703 5.6947 5.7000 5.8063 6.0693 6.0996 6.1237 6.2136 6.4181 6.4898 6.6010 6.6215 6.6747 6.9702 7.0070 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7941 -13.7048 -7.4291 -7.3234 -6.5823 -6.1863 -5.5717 -4.2380 -3.6996 -3.6934 -3.6811 -3.6739 -3.0801 -2.9012 -2.8904 -2.8843 -2.8057 -2.5974 -2.0923 -2.0845 -2.0623 -2.0565 -1.9533 -1.9070 -1.9014 -1.8986 -1.8952 -1.8893 -1.8719 -1.8516 -1.8474 -1.8300 -1.8291 -1.7915 -1.3681 -1.3490 -1.2798 -1.2106 -1.1695 -1.1605 -1.1587 -1.1373 -1.1373 -1.0537 -1.0429 -1.0357 -1.0021 -0.8744 -0.8593 -0.8470 -0.8372 -0.7993 -0.7769 -0.7660 -0.7484 -0.7202 -0.6914 -0.5392 -0.5325 -0.5146 -0.5019 -0.4111 -0.3348 -0.3277 -0.3255 -0.3156 -0.2392 -0.2371 -0.2324 -0.2228 -0.2109 -0.2092 -0.2056 -0.2013 -0.1954 -0.1843 -0.1556 -0.1268 -0.1144 -0.0959 -0.0825 -0.0797 -0.0777 -0.0579 -0.0106 -0.0103 -0.0098 -0.0090 0.1018 0.1212 0.1249 0.1321 0.1457 0.1522 0.1553 0.1594 0.1644 0.3262 0.3277 0.3574 0.3585 0.3996 0.4069 0.4141 0.4585 0.4790 0.4925 0.5020 0.5197 0.5282 0.5343 0.5403 0.5496 0.5899 0.6255 0.6406 0.6503 0.6536 0.6681 0.6795 0.7232 0.7539 0.7626 0.7666 0.7746 0.7819 0.7928 0.8234 0.8287 0.8324 0.8514 0.9369 0.9568 0.9825 0.9878 0.9948 0.9978 1.0010 1.0125 1.0992 1.1038 1.1695 1.2183 1.2470 1.3028 1.3239 1.3351 1.3470 1.3640 1.3646 1.3656 1.3656 1.3666 1.3731 1.4102 1.4169 1.4282 1.4291 1.4330 1.4453 1.4480 1.4626 1.4933 1.5194 1.5306 1.5346 1.5404 1.5489 1.5537 1.5657 1.5842 1.6121 1.6177 1.6453 1.6485 1.6672 1.6693 1.6709 1.6749 1.6790 1.7078 1.7167 1.7262 1.7418 1.7593 1.7720 1.7758 1.7790 1.7832 1.7862 1.8011 1.8219 1.8381 1.8520 1.8644 1.8708 1.8777 1.8829 1.9187 1.9365 1.9510 1.9760 1.9884 2.0181 2.0252 2.0684 2.1114 2.1210 2.1320 2.1349 2.1382 2.1419 2.1446 2.1483 2.1571 2.1609 2.1762 2.2141 2.2226 2.2315 2.2765 2.3070 2.3365 2.4202 2.4643 2.4729 2.4887 2.5159 2.5165 2.5184 2.5264 2.5363 2.5456 2.5487 2.5517 2.5534 2.5604 2.5720 2.5749 2.5957 2.5970 2.6505 2.6679 2.6688 2.6769 2.6805 2.6850 2.7099 2.7744 2.7953 2.8015 2.8034 2.8194 2.8239 2.8318 2.8321 2.8341 2.8426 2.9585 3.0054 3.0290 3.0415 3.1151 3.1422 3.2090 3.2229 3.2307 3.2665 3.4583 3.6836 3.6961 3.7110 3.7675 3.9238 3.9260 3.9366 3.9434 4.1944 4.2109 4.2371 4.3209 4.4259 5.0001 5.3580 5.3673 5.5801 5.6288 5.6541 5.8507 5.9799 6.4839 6.7122 6.8452 6.9643 6.9939 7.0196 7.0837 7.1771 7.1987 7.2305 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7940 -13.7049 -7.4301 -7.3239 -6.2789 -6.1218 -5.2501 -5.1785 -4.2907 -3.9314 -3.4252 -3.4182 -3.1217 -2.8935 -2.7243 -2.7098 -2.7075 -2.6393 -2.4229 -2.3186 -2.3131 -2.2925 -1.9266 -1.9202 -1.8987 -1.8762 -1.8556 -1.7566 -1.6924 -1.6604 -1.6518 -1.6403 -1.5049 -1.4845 -1.3266 -1.2214 -1.2088 -1.2019 -1.1871 -1.1653 -1.0910 -1.0803 -1.0498 -1.0468 -1.0437 -1.0208 -0.9779 -0.8853 -0.8481 -0.8022 -0.7882 -0.7790 -0.7687 -0.7518 -0.7476 -0.7438 -0.7311 -0.7208 -0.6776 -0.6734 -0.6588 -0.6321 -0.6054 -0.5742 -0.4694 -0.4459 -0.3544 -0.3300 -0.3231 -0.3144 -0.2965 -0.2622 -0.2551 -0.2396 -0.2217 -0.2097 -0.2030 -0.2001 -0.1655 -0.0951 0.0036 0.0323 0.0417 0.0607 0.0686 0.0732 0.0913 0.1105 0.1449 0.1553 0.1616 0.1774 0.1933 0.1966 0.2028 0.2114 0.2884 0.2953 0.3230 0.3472 0.4434 0.4599 0.4729 0.4764 0.4856 0.4958 0.5089 0.5183 0.5344 0.5395 0.5494 0.5543 0.5780 0.6274 0.6430 0.6549 0.6615 0.6694 0.7135 0.7209 0.7488 0.7547 0.7569 0.7645 0.7907 0.8070 0.8177 0.8379 0.8424 0.8622 0.9363 0.9492 0.9595 0.9784 0.9816 0.9904 1.0111 1.0346 1.0974 1.1058 1.1106 1.1289 1.1437 1.1545 1.1704 1.1714 1.1916 1.1957 1.2058 1.2141 1.2262 1.2436 1.2656 1.2808 1.2910 1.3435 1.3611 1.3697 1.3752 1.3834 1.3990 1.4241 1.4279 1.4372 1.4517 1.4627 1.5005 1.5230 1.5422 1.5567 1.5656 1.5722 1.5904 1.6011 1.6265 1.6394 1.6641 1.7038 1.7155 1.7240 1.7282 1.7506 1.7781 1.8008 1.8232 1.8268 1.8405 1.8640 1.8682 1.8877 1.8942 1.9194 1.9373 1.9661 1.9783 2.0129 2.0178 2.0194 2.0278 2.0552 2.0620 2.0768 2.0902 2.1177 2.1211 2.1412 2.1475 2.1601 2.1857 2.1899 2.2054 2.2092 2.2136 2.2229 2.2281 2.2313 2.2483 2.2731 2.3025 2.3292 2.3571 2.3631 2.3681 2.3750 2.3867 2.4020 2.4081 2.4175 2.4268 2.4325 2.4366 2.4490 2.4592 2.4650 2.4753 2.4939 2.5229 2.5298 2.5423 2.5636 2.5761 2.5851 2.5887 2.5985 2.6047 2.6120 2.6164 2.6423 2.6440 2.6820 2.6855 2.6931 2.7059 2.7622 2.8075 2.8271 2.8335 2.8794 2.9267 2.9319 2.9473 2.9613 2.9663 3.0533 3.0697 3.0873 3.1318 3.1776 3.2901 3.4811 3.8200 3.8860 3.9906 4.1285 4.1422 4.1881 4.3483 4.6127 4.9325 5.0235 5.0888 5.3803 5.4238 5.4583 5.4694 5.5808 5.6294 5.8470 6.0448 6.2075 6.3289 6.3596 6.8210 6.8880 6.9776 7.0137 7.1636 7.2851 7.3496 7.3631 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7939 -13.7055 -7.4289 -7.3272 -6.1906 -5.8473 -4.9323 -4.8708 -4.8554 -4.0222 -4.0087 -3.9681 -3.6571 -3.2783 -3.0041 -2.8676 -2.6863 -2.3698 -2.2000 -2.1040 -2.0877 -1.7085 -1.6866 -1.6826 -1.6764 -1.6622 -1.6174 -1.6015 -1.5963 -1.5705 -1.5569 -1.5012 -1.4770 -1.4460 -1.2024 -1.1929 -1.1858 -1.1725 -1.1586 -1.1546 -1.1192 -1.0757 -1.0407 -1.0045 -0.9923 -0.9861 -0.9601 -0.9533 -0.9418 -0.9316 -0.9245 -0.8945 -0.8254 -0.8220 -0.7980 -0.7865 -0.7640 -0.7546 -0.7381 -0.7103 -0.6583 -0.6200 -0.6135 -0.6106 -0.5690 -0.5623 -0.5251 -0.4817 -0.4220 -0.4180 -0.2985 -0.2927 -0.2797 -0.2587 -0.2528 -0.2262 -0.2077 -0.2032 -0.1524 -0.1270 -0.1019 -0.0626 -0.0564 -0.0459 -0.0142 0.0246 0.0883 0.0973 0.1473 0.1572 0.1798 0.1863 0.2324 0.2328 0.3031 0.3431 0.3722 0.3797 0.3893 0.4072 0.4188 0.4222 0.4352 0.4464 0.4669 0.5248 0.5263 0.5295 0.5351 0.5562 0.5614 0.5687 0.5724 0.5823 0.6185 0.6271 0.6726 0.7446 0.7522 0.7701 0.7728 0.8028 0.8173 0.8246 0.8367 0.8452 0.8499 0.8536 0.8653 0.8767 0.9309 0.9369 0.9620 0.9721 0.9741 0.9950 1.0044 1.0078 1.0106 1.0330 1.0402 1.0942 1.1266 1.1378 1.1400 1.1481 1.1589 1.1668 1.1780 1.1840 1.1865 1.2136 1.2239 1.2635 1.2715 1.2751 1.2924 1.3018 1.3889 1.3928 1.4168 1.4293 1.4365 1.4700 1.4779 1.4829 1.4890 1.4959 1.5029 1.5263 1.5266 1.5823 1.5903 1.5980 1.6023 1.6176 1.6397 1.6666 1.6799 1.6811 1.6850 1.7344 1.7394 1.7410 1.7491 1.7659 1.7756 1.8323 1.8719 1.8826 1.8880 1.8971 1.9068 1.9328 1.9358 1.9380 1.9566 1.9637 1.9672 1.9876 2.0040 2.0273 2.0556 2.0692 2.0723 2.0982 2.1112 2.1245 2.1571 2.1631 2.1762 2.1772 2.1833 2.1877 2.2126 2.2197 2.2301 2.2320 2.2551 2.2702 2.2824 2.3161 2.3214 2.3410 2.3824 2.4055 2.4235 2.4466 2.4682 2.4937 2.4991 2.5090 2.5193 2.5254 2.5341 2.5491 2.5503 2.5532 2.5595 2.5679 2.5887 2.6251 2.6381 2.6539 2.6579 2.6681 2.6743 2.6754 2.6862 2.6930 2.6984 2.7071 2.7186 2.7240 2.7386 2.7563 2.7597 2.8047 2.8138 2.8352 3.0402 3.0640 3.1510 3.1719 3.2024 3.4565 3.7394 3.7830 4.1874 4.1962 4.2574 4.3327 4.4496 4.4721 4.6105 4.6731 4.6818 4.7020 4.7114 4.8606 4.8805 4.9109 5.3428 5.6390 5.7758 5.9010 5.9330 5.9420 5.9970 6.1784 6.3458 6.3677 6.3732 6.4671 6.6313 6.6857 6.8137 6.8945 7.1389 7.1833 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7940 -13.7055 -7.4278 -7.3270 -6.2717 -6.1189 -5.2507 -5.1812 -4.2941 -3.9349 -3.4224 -3.4176 -3.1335 -2.8758 -2.7242 -2.7098 -2.7040 -2.6474 -2.4221 -2.3167 -2.3140 -2.2917 -1.9260 -1.9210 -1.8944 -1.8777 -1.8602 -1.7621 -1.6924 -1.6615 -1.6496 -1.6371 -1.5039 -1.4845 -1.3253 -1.2219 -1.2086 -1.1989 -1.1869 -1.1673 -1.0916 -1.0817 -1.0492 -1.0476 -1.0387 -1.0225 -0.9783 -0.8848 -0.8483 -0.8027 -0.7885 -0.7787 -0.7666 -0.7528 -0.7468 -0.7420 -0.7325 -0.7227 -0.6761 -0.6753 -0.6564 -0.6357 -0.6103 -0.5741 -0.4701 -0.4466 -0.3540 -0.3309 -0.3276 -0.3133 -0.2965 -0.2612 -0.2532 -0.2398 -0.2213 -0.2106 -0.2054 -0.1991 -0.1650 -0.0942 0.0062 0.0349 0.0377 0.0623 0.0692 0.0724 0.0893 0.1109 0.1449 0.1544 0.1617 0.1778 0.1947 0.1975 0.2046 0.2114 0.2890 0.2961 0.3217 0.3487 0.4409 0.4610 0.4728 0.4790 0.4872 0.4959 0.5055 0.5148 0.5390 0.5405 0.5469 0.5545 0.5842 0.6221 0.6401 0.6575 0.6617 0.6688 0.7128 0.7207 0.7493 0.7556 0.7572 0.7648 0.7889 0.8044 0.8199 0.8363 0.8387 0.8598 0.9378 0.9487 0.9591 0.9749 0.9798 0.9955 1.0130 1.0346 1.0955 1.1070 1.1113 1.1302 1.1419 1.1590 1.1681 1.1731 1.1933 1.1978 1.2006 1.2131 1.2245 1.2418 1.2662 1.2788 1.2933 1.3485 1.3568 1.3710 1.3725 1.3856 1.3993 1.4218 1.4270 1.4309 1.4514 1.4587 1.5039 1.5208 1.5375 1.5543 1.5657 1.5720 1.5855 1.6062 1.6303 1.6402 1.6593 1.7035 1.7140 1.7258 1.7308 1.7454 1.7842 1.8003 1.8232 1.8240 1.8407 1.8557 1.8746 1.8872 1.8977 1.9203 1.9413 1.9644 1.9782 2.0083 2.0176 2.0188 2.0289 2.0496 2.0659 2.0778 2.0945 2.1164 2.1221 2.1404 2.1477 2.1607 2.1851 2.1966 2.2041 2.2079 2.2133 2.2220 2.2274 2.2297 2.2518 2.2739 2.3002 2.3330 2.3581 2.3617 2.3686 2.3747 2.3883 2.4009 2.4046 2.4168 2.4265 2.4310 2.4402 2.4505 2.4553 2.4643 2.4787 2.4949 2.5192 2.5288 2.5484 2.5644 2.5748 2.5849 2.5892 2.5977 2.6047 2.6125 2.6160 2.6409 2.6440 2.6819 2.6854 2.6947 2.7066 2.7525 2.8132 2.8256 2.8344 2.8796 2.9227 2.9337 2.9485 2.9590 2.9681 3.0474 3.0690 3.0818 3.1330 3.1831 3.2965 3.4820 3.8297 3.8745 3.9910 4.0988 4.1469 4.1880 4.3611 4.6163 4.9619 5.0194 5.0690 5.3775 5.3968 5.4571 5.4735 5.5767 5.6764 5.8055 6.0619 6.1904 6.3040 6.3590 6.8315 6.8943 6.9748 7.0399 7.1653 7.2661 7.3596 7.4060 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7939 -13.7054 -7.4289 -7.3269 -6.1913 -5.8462 -4.9310 -4.8732 -4.8546 -4.0333 -4.0021 -3.9664 -3.6527 -3.2733 -3.0298 -2.8571 -2.6662 -2.3797 -2.2034 -2.1003 -2.0943 -1.6985 -1.6886 -1.6841 -1.6754 -1.6621 -1.6151 -1.6036 -1.5996 -1.5693 -1.5645 -1.4991 -1.4770 -1.4452 -1.2052 -1.1914 -1.1844 -1.1720 -1.1609 -1.1558 -1.0883 -1.0764 -1.0447 -1.0103 -0.9940 -0.9845 -0.9724 -0.9533 -0.9419 -0.9329 -0.9181 -0.8959 -0.8328 -0.8215 -0.8070 -0.7914 -0.7569 -0.7519 -0.7324 -0.7134 -0.6561 -0.6184 -0.6142 -0.6120 -0.5683 -0.5622 -0.5195 -0.4817 -0.4331 -0.4122 -0.3051 -0.2999 -0.2778 -0.2579 -0.2525 -0.2155 -0.2069 -0.1996 -0.1527 -0.1280 -0.0964 -0.0686 -0.0545 -0.0416 -0.0151 0.0112 0.0880 0.0955 0.1483 0.1542 0.1816 0.1844 0.2333 0.2336 0.3076 0.3439 0.3649 0.3868 0.3897 0.4111 0.4191 0.4216 0.4390 0.4434 0.4654 0.5173 0.5262 0.5368 0.5391 0.5547 0.5632 0.5673 0.5766 0.5807 0.6053 0.6384 0.6669 0.7335 0.7559 0.7665 0.7753 0.7891 0.8080 0.8139 0.8385 0.8463 0.8490 0.8620 0.8716 0.9061 0.9291 0.9574 0.9671 0.9711 0.9788 0.9949 1.0048 1.0073 1.0117 1.0316 1.0444 1.0811 1.1257 1.1333 1.1410 1.1477 1.1551 1.1640 1.1817 1.1849 1.1939 1.2059 1.2301 1.2544 1.2715 1.2746 1.2851 1.3096 1.3780 1.4047 1.4225 1.4274 1.4347 1.4648 1.4747 1.4813 1.4870 1.4904 1.5221 1.5254 1.5322 1.5729 1.5881 1.6009 1.6066 1.6189 1.6470 1.6621 1.6732 1.6785 1.6875 1.7215 1.7366 1.7497 1.7606 1.7652 1.7703 1.8266 1.8661 1.8819 1.8934 1.8992 1.9078 1.9197 1.9376 1.9419 1.9507 1.9566 1.9810 1.9889 1.9962 2.0330 2.0553 2.0653 2.0735 2.1012 2.1172 2.1366 2.1466 2.1692 2.1720 2.1770 2.1830 2.1878 2.1996 2.2203 2.2305 2.2403 2.2528 2.2694 2.2800 2.3138 2.3238 2.3407 2.3960 2.4021 2.4236 2.4362 2.4746 2.4863 2.4996 2.5133 2.5208 2.5230 2.5384 2.5471 2.5490 2.5523 2.5605 2.5697 2.5863 2.6340 2.6393 2.6485 2.6583 2.6643 2.6744 2.6781 2.6841 2.6923 2.7007 2.7057 2.7170 2.7316 2.7347 2.7516 2.7683 2.8028 2.8128 2.8202 3.0374 3.0667 3.1636 3.1726 3.2031 3.4328 3.7322 3.7741 4.1857 4.2021 4.2496 4.3782 4.4570 4.4663 4.5963 4.6542 4.6770 4.6998 4.7222 4.8426 4.8820 4.9408 5.3360 5.7272 5.7912 5.9020 5.9268 5.9363 6.0130 6.2004 6.2980 6.3620 6.3733 6.4765 6.5510 6.6736 6.8107 6.8354 7.1374 7.1784 the Fermi energy is 2.4833 ev ! total energy = -4875.90792972 Ry Harris-Foulkes estimate = -4875.90792972 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70829.84872705 Ry hartree contribution = 35954.67167827 Ry xc contribution = -2022.13098846 Ry ewald contribution = 32023.71493665 Ry Dispersion Correction = -2.25313272 Ry smearing contrib. (-TS) = -0.06169642 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.368E-04 4.971E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00002944 0.00040948 0.00788336 atom 2 type 1 force = -0.00023627 -0.00009190 0.00775938 atom 3 type 1 force = -0.00014590 0.00008033 0.00615221 atom 4 type 1 force = 0.00022878 0.00011909 0.00742037 atom 5 type 1 force = 0.00356981 0.00071313 -0.01422155 atom 6 type 1 force = 0.00311280 0.00130929 -0.01435939 atom 7 type 1 force = -0.00015143 0.00063327 -0.00102800 atom 8 type 1 force = -0.00118765 -0.00013765 -0.00201357 atom 9 type 1 force = 0.00051623 0.00077661 -0.00189338 atom 10 type 1 force = -0.00016443 -0.00201761 -0.00059339 atom 11 type 1 force = -0.00020025 -0.00145534 -0.00263596 atom 12 type 1 force = 0.00076346 -0.00006871 -0.00211491 atom 13 type 1 force = -0.00005202 -0.00017730 0.00786748 atom 14 type 1 force = 0.00026847 0.00000138 0.00782565 atom 15 type 1 force = -0.00002837 0.00001300 0.00645658 atom 16 type 1 force = 0.00028747 -0.00000909 0.00612861 atom 17 type 1 force = 0.00160993 0.00173872 -0.01461563 atom 18 type 1 force = 0.00222764 0.00096935 -0.01438509 atom 19 type 1 force = 0.00009106 0.00277587 0.00285323 atom 20 type 1 force = -0.00013016 -0.00212138 -0.00007776 atom 21 type 1 force = -0.00097570 0.00198103 -0.00012384 atom 22 type 1 force = -0.00112951 -0.00199621 0.00082772 atom 23 type 1 force = -0.00212149 0.00071371 -0.00222173 atom 24 type 1 force = -0.00120905 0.00100125 -0.00272004 atom 25 type 1 force = 0.00003784 -0.00014708 0.00781918 atom 26 type 1 force = 0.00047516 -0.00005426 0.00780817 atom 27 type 1 force = 0.00031565 0.00025410 0.00599364 atom 28 type 1 force = -0.00006969 0.00009298 0.00608593 atom 29 type 1 force = 0.00232669 0.00256949 -0.01433715 atom 30 type 1 force = 0.00106548 0.00307102 -0.01444784 atom 31 type 1 force = -0.00293565 -0.00210203 0.00005464 atom 32 type 1 force = -0.00012676 -0.00272985 0.00275354 atom 33 type 1 force = -0.00193032 0.00094246 0.00190371 atom 34 type 1 force = -0.00019822 0.00028154 -0.00049435 atom 35 type 1 force = -0.00157253 0.00048715 -0.00080656 atom 36 type 1 force = -0.00050423 -0.00157287 -0.00170468 atom 37 type 1 force = 0.00000351 0.00033147 0.00776042 atom 38 type 1 force = -0.00011750 -0.00000034 0.00782623 atom 39 type 1 force = 0.00014637 -0.00006448 0.00609891 atom 40 type 1 force = -0.00011830 -0.00001833 0.00625956 atom 41 type 1 force = 0.00207622 0.00187045 -0.01485080 atom 42 type 1 force = 0.00163605 0.00091770 -0.01441059 atom 43 type 1 force = 0.00069564 0.00132691 0.00008663 atom 44 type 1 force = 0.00228600 -0.00107707 0.00011910 atom 45 type 1 force = -0.00088592 -0.00050771 0.00241381 atom 46 type 1 force = 0.00008427 -0.00102105 0.00342180 atom 47 type 1 force = 0.00184131 -0.00145967 -0.00227326 atom 48 type 1 force = 0.00048888 0.00094370 -0.00232859 atom 49 type 2 force = -0.00691690 -0.00377617 0.00277964 atom 50 type 2 force = -0.00201362 -0.00947226 0.00032814 atom 51 type 3 force = 0.00651724 0.00786649 0.00267839 atom 52 type 3 force = -0.00782525 -0.00532797 0.00207883 atom 53 type 3 force = -0.00510959 0.00097122 0.00422686 atom 54 type 3 force = 0.00541416 0.00224411 -0.00101363 Total force = 0.024935 Total SCF correction = 0.000093 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.368E-04 4.971E-04 total stress (Ry/bohr**3) (kbar) P= -27.29 -0.00024683 0.00000292 -0.00002146 -36.31 0.43 -3.16 0.00000292 -0.00024626 -0.00001508 0.43 -36.23 -2.22 -0.00002146 -0.00001508 -0.00006349 -3.16 -2.22 -9.34 number of scf cycles = 26 number of bfgs steps = 25 energy old = -4875.9071763381 Ry energy new = -4875.9079297172 Ry CASE: energy _new < energy _old new trust radius = 0.0827789238 bohr new conv_thr = 0.0000000008 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.788934105 3.532243110 5.206781873 Ni 3.539651994 1.776177167 5.217973096 Ni 3.536517124 3.531846267 6.941853968 Ni 1.813954032 1.792178943 6.943520627 Ni 1.769125434 3.585401950 8.618555151 Ni 3.535968783 1.746769217 8.720685803 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.779841101 7.047559754 5.203784429 Ni 3.532063938 5.294601958 5.208844794 Ni 3.541946931 7.076436802 6.939322837 Ni 1.800430031 5.315283709 6.920974684 Ni 1.782225558 7.045016435 8.618112078 Ni 3.580322612 5.306419916 8.616001447 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.300584184 3.541628912 5.213597753 Ni 7.053172863 1.779039092 5.197801692 Ni 7.102259748 3.537047939 6.891364004 Ni 5.299727067 1.776786532 6.919660926 Ni 5.374266372 3.586233174 8.493516774 Ni 7.073879828 1.799206242 8.605297203 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.287904206 7.053528792 5.203027242 Ni 7.050595445 5.297692245 5.207364332 Ni 7.072405587 7.072235070 6.910488200 Ni 5.294201805 5.324763056 6.886878648 Ni 5.322037634 7.064067145 8.598579561 Ni 7.051898351 5.314142095 8.595291591 N 4.025430631 2.417366444 10.552830615 N 2.997193835 3.187925857 11.224631103 H 4.776613163 3.107768697 10.329808263 H 4.498381885 1.719041874 11.144230337 H 3.306128196 3.419790282 12.177638696 H 2.154039601 2.604115259 11.255289688 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001077 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001074 negative rho (up, down): 6.529E-04 5.007E-04 total cpu time spent up to now is 15767.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 negative rho (up, down): 7.281E-04 5.636E-04 total cpu time spent up to now is 15788.6 secs total energy = -4875.90842707 Ry Harris-Foulkes estimate = -4875.90893256 Ry estimated scf accuracy < 0.00262115 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.31E-07, avg # of iterations = 7.2 negative rho (up, down): 7.193E-04 5.590E-04 total cpu time spent up to now is 15804.4 secs total energy = -4875.90493167 Ry Harris-Foulkes estimate = -4875.91204416 Ry estimated scf accuracy < 0.58666906 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 6.0 negative rho (up, down): 7.271E-04 5.685E-04 total cpu time spent up to now is 15819.7 secs total energy = -4875.90746490 Ry Harris-Foulkes estimate = -4875.90983990 Ry estimated scf accuracy < 0.18842407 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 1.0 negative rho (up, down): 7.372E-04 5.804E-04 total cpu time spent up to now is 15827.0 secs total energy = -4875.90840169 Ry Harris-Foulkes estimate = -4875.90900641 Ry estimated scf accuracy < 0.02200830 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 1.0 negative rho (up, down): 6.925E-04 5.374E-04 total cpu time spent up to now is 15834.2 secs total energy = -4875.90862493 Ry Harris-Foulkes estimate = -4875.90879388 Ry estimated scf accuracy < 0.00234081 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 2.0 negative rho (up, down): 6.558E-04 5.076E-04 total cpu time spent up to now is 15842.1 secs total energy = -4875.90847754 Ry Harris-Foulkes estimate = -4875.90896759 Ry estimated scf accuracy < 0.00889079 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 2.0 negative rho (up, down): 6.515E-04 5.040E-04 total cpu time spent up to now is 15850.1 secs total energy = -4875.90870279 Ry Harris-Foulkes estimate = -4875.90877801 Ry estimated scf accuracy < 0.00115902 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 1.0 negative rho (up, down): 6.474E-04 5.012E-04 total cpu time spent up to now is 15857.2 secs total energy = -4875.90874234 Ry Harris-Foulkes estimate = -4875.90875825 Ry estimated scf accuracy < 0.00026061 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.426E-04 4.997E-04 total cpu time spent up to now is 15864.4 secs total energy = -4875.90874466 Ry Harris-Foulkes estimate = -4875.90877450 Ry estimated scf accuracy < 0.00063077 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 1.6 negative rho (up, down): 6.418E-04 4.981E-04 total cpu time spent up to now is 15872.0 secs total energy = -4875.90875650 Ry Harris-Foulkes estimate = -4875.90876741 Ry estimated scf accuracy < 0.00011041 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 4.975E-04 total cpu time spent up to now is 15879.1 secs total energy = -4875.90876179 Ry Harris-Foulkes estimate = -4875.90876847 Ry estimated scf accuracy < 0.00012840 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.385E-04 4.968E-04 total cpu time spent up to now is 15886.2 secs total energy = -4875.90875441 Ry Harris-Foulkes estimate = -4875.90877596 Ry estimated scf accuracy < 0.00109951 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.968E-04 total cpu time spent up to now is 15893.3 secs total energy = -4875.90875479 Ry Harris-Foulkes estimate = -4875.90878012 Ry estimated scf accuracy < 0.00260238 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.369E-04 4.966E-04 total cpu time spent up to now is 15900.5 secs total energy = -4875.90876696 Ry Harris-Foulkes estimate = -4875.90877033 Ry estimated scf accuracy < 0.00014316 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.364E-04 4.965E-04 total cpu time spent up to now is 15907.7 secs total energy = -4875.90876857 Ry Harris-Foulkes estimate = -4875.90877036 Ry estimated scf accuracy < 0.00004194 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.49E-09, avg # of iterations = 1.0 negative rho (up, down): 6.361E-04 4.965E-04 total cpu time spent up to now is 15914.8 secs total energy = -4875.90876924 Ry Harris-Foulkes estimate = -4875.90877027 Ry estimated scf accuracy < 0.00001837 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.72E-09, avg # of iterations = 1.1 negative rho (up, down): 6.358E-04 4.965E-04 total cpu time spent up to now is 15922.0 secs total energy = -4875.90876947 Ry Harris-Foulkes estimate = -4875.90877011 Ry estimated scf accuracy < 0.00001086 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 1.0 negative rho (up, down): 6.357E-04 4.964E-04 total cpu time spent up to now is 15929.2 secs total energy = -4875.90876975 Ry Harris-Foulkes estimate = -4875.90877008 Ry estimated scf accuracy < 0.00000585 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.965E-04 total cpu time spent up to now is 15936.4 secs total energy = -4875.90876986 Ry Harris-Foulkes estimate = -4875.90877013 Ry estimated scf accuracy < 0.00000495 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 1.6 negative rho (up, down): 6.354E-04 4.965E-04 total cpu time spent up to now is 15944.1 secs total energy = -4875.90876995 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000251 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.965E-04 total cpu time spent up to now is 15951.3 secs total energy = -4875.90877003 Ry Harris-Foulkes estimate = -4875.90877007 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.0 negative rho (up, down): 6.353E-04 4.964E-04 total cpu time spent up to now is 15959.2 secs total energy = -4875.90877003 Ry Harris-Foulkes estimate = -4875.90877010 Ry estimated scf accuracy < 0.00000165 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.963E-04 total cpu time spent up to now is 15966.4 secs total energy = -4875.90877004 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000433 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.963E-04 total cpu time spent up to now is 15973.5 secs total energy = -4875.90877006 Ry Harris-Foulkes estimate = -4875.90877008 Ry estimated scf accuracy < 0.00000150 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.963E-04 total cpu time spent up to now is 15980.7 secs total energy = -4875.90877006 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000072 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.962E-04 total cpu time spent up to now is 15987.8 secs total energy = -4875.90877005 Ry Harris-Foulkes estimate = -4875.90877010 Ry estimated scf accuracy < 0.00000171 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.962E-04 total cpu time spent up to now is 15995.0 secs total energy = -4875.90877007 Ry Harris-Foulkes estimate = -4875.90877008 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 2.0 negative rho (up, down): 6.352E-04 4.962E-04 total cpu time spent up to now is 16002.9 secs total energy = -4875.90877008 Ry Harris-Foulkes estimate = -4875.90877008 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.962E-04 total cpu time spent up to now is 16010.0 secs total energy = -4875.90877008 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.961E-04 total cpu time spent up to now is 16017.2 secs total energy = -4875.90877008 Ry Harris-Foulkes estimate = -4875.90877008 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.961E-04 total cpu time spent up to now is 16024.4 secs total energy = -4875.90877008 Ry Harris-Foulkes estimate = -4875.90877008 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.961E-04 total cpu time spent up to now is 16031.6 secs total energy = -4875.90877008 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.961E-04 total cpu time spent up to now is 16038.8 secs total energy = -4875.90877008 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.961E-04 total cpu time spent up to now is 16046.0 secs total energy = -4875.90877008 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16053.1 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16060.2 secs total energy = -4875.90877008 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16067.3 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16074.4 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16081.5 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16088.7 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16096.0 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 4.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16103.1 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 4.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16110.3 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16117.4 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16124.6 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16131.9 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 7.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16139.0 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16146.1 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16153.4 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 3.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16160.7 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16167.9 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.83E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16175.0 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 8.7E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16182.2 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 total cpu time spent up to now is 16189.3 secs total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.960E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7177 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6525 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6539 constr: 0.0000 atom: 5 charge: 7.3421 magn: 0.6148 constr: 0.0000 atom: 6 charge: 7.3422 magn: 0.6221 constr: 0.0000 atom: 7 charge: 7.3308 magn: 0.6099 constr: 0.0000 atom: 8 charge: 7.3328 magn: 0.6184 constr: 0.0000 atom: 9 charge: 7.2870 magn: 0.6455 constr: 0.0000 atom: 10 charge: 7.2884 magn: 0.6269 constr: 0.0000 atom: 11 charge: 7.0816 magn: 0.6804 constr: 0.0000 atom: 12 charge: 7.2479 magn: 0.5789 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7178 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6518 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6463 constr: 0.0000 atom: 17 charge: 7.3423 magn: 0.6208 constr: 0.0000 atom: 18 charge: 7.3424 magn: 0.6092 constr: 0.0000 atom: 19 charge: 7.3298 magn: 0.6180 constr: 0.0000 atom: 20 charge: 7.3305 magn: 0.6187 constr: 0.0000 atom: 21 charge: 7.3031 magn: 0.6199 constr: 0.0000 atom: 22 charge: 7.2807 magn: 0.6302 constr: 0.0000 atom: 23 charge: 7.2745 magn: 0.7068 constr: 0.0000 atom: 24 charge: 7.2755 magn: 0.6905 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7220 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7189 constr: 0.0000 atom: 27 charge: 7.3375 magn: 0.6532 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6462 constr: 0.0000 atom: 29 charge: 7.3424 magn: 0.6146 constr: 0.0000 atom: 30 charge: 7.3420 magn: 0.6226 constr: 0.0000 atom: 31 charge: 7.3297 magn: 0.6070 constr: 0.0000 atom: 32 charge: 7.3269 magn: 0.6231 constr: 0.0000 atom: 33 charge: 7.2817 magn: 0.6305 constr: 0.0000 atom: 34 charge: 7.3001 magn: 0.6396 constr: 0.0000 atom: 35 charge: 7.1679 magn: 0.6156 constr: 0.0000 atom: 36 charge: 7.2751 magn: 0.6828 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7185 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7212 constr: 0.0000 atom: 39 charge: 7.3375 magn: 0.6521 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6462 constr: 0.0000 atom: 41 charge: 7.3424 magn: 0.6149 constr: 0.0000 atom: 42 charge: 7.3424 magn: 0.6140 constr: 0.0000 atom: 43 charge: 7.3316 magn: 0.6111 constr: 0.0000 atom: 44 charge: 7.3321 magn: 0.6244 constr: 0.0000 atom: 45 charge: 7.3037 magn: 0.6321 constr: 0.0000 atom: 46 charge: 7.2860 magn: 0.6262 constr: 0.0000 atom: 47 charge: 7.2597 magn: 0.6972 constr: 0.0000 atom: 48 charge: 7.2605 magn: 0.6991 constr: 0.0000 atom: 49 charge: 0.5719 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.8673 magn: -0.0007 constr: 0.0000 atom: 51 charge: 0.0662 magn: -0.0009 constr: 0.0000 atom: 52 charge: 0.2588 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.3709 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.3879 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 16196.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8007 -13.6911 -7.4257 -7.3033 -6.5346 -6.1645 -5.5279 -4.2081 -3.6967 -3.6858 -3.6735 -3.6664 -3.1414 -2.9259 -2.9159 -2.9084 -2.8471 -2.6970 -2.4311 -2.4215 -2.4114 -2.4047 -2.2302 -2.2083 -2.2046 -2.1502 -2.1496 -2.1384 -2.1010 -2.1001 -2.0187 -2.0127 -2.0077 -1.9384 -1.7602 -1.7494 -1.7451 -1.7079 -1.7075 -1.5479 -1.4961 -1.4750 -1.4747 -1.4062 -1.3662 -1.3599 -1.3545 -1.3390 -1.3344 -1.3270 -1.2271 -1.2241 -1.2083 -1.2033 -1.1841 -1.1712 -1.0136 -0.9265 -0.9238 -0.9206 -0.9187 -0.9150 -0.9107 -0.9042 -0.8955 -0.8503 -0.7817 -0.7786 -0.7713 -0.7685 -0.7624 -0.7597 -0.7554 -0.7469 -0.7417 -0.7198 -0.6979 -0.6865 -0.6833 -0.6776 -0.6684 -0.6566 -0.6462 -0.6229 -0.5655 -0.5653 -0.5641 -0.5617 -0.4856 -0.4058 -0.3893 -0.3837 -0.3742 -0.3390 -0.3318 -0.3270 -0.3223 -0.2060 -0.1992 -0.1956 -0.1861 -0.1698 -0.1582 -0.1356 -0.1245 -0.1124 -0.0598 -0.0565 -0.0449 -0.0421 -0.0379 -0.0341 -0.0156 -0.0055 0.0213 0.0425 0.0491 0.0550 0.0567 0.0841 0.0978 0.1027 0.1102 0.1794 0.1811 0.1972 0.2017 0.2055 0.2133 0.2272 0.2415 0.3409 0.3493 0.3511 0.3715 0.3882 0.3915 0.5137 0.5354 0.5562 0.5605 0.5725 0.6033 0.6453 0.6461 0.6470 0.6473 0.6549 0.6828 0.6986 0.7102 0.7214 0.7344 0.7377 0.7393 0.7448 0.7697 0.7844 0.8106 0.8202 0.8453 0.8599 0.8665 0.8728 0.8967 0.9243 0.9249 0.9286 0.9410 0.9546 0.9584 0.9603 0.9646 0.9689 0.9903 1.0128 1.0143 1.0371 1.0403 1.0476 1.0565 1.0634 1.0686 1.0864 1.1160 1.1261 1.1355 1.1517 1.1552 1.1626 1.1693 1.1826 1.1925 1.2147 1.2162 1.2176 1.2351 1.2636 1.3208 1.3289 1.3323 1.3672 1.3806 1.3848 1.3878 1.3922 1.3955 1.3995 1.4034 1.4111 1.4125 1.5005 1.5420 1.5494 1.5639 1.5739 1.5836 1.5939 1.5995 1.6207 1.6531 1.6657 1.6989 1.7091 1.7281 1.7318 1.7405 1.7435 1.7525 1.7603 1.7630 1.7906 1.7960 1.8182 1.8258 1.8433 1.8853 1.8880 1.8936 1.9002 1.9101 1.9177 1.9188 1.9199 1.9277 1.9327 1.9474 2.0085 2.0162 2.0244 2.0280 2.0320 2.0335 2.0433 2.0476 2.0637 2.0660 2.1365 2.3018 2.3048 2.6285 2.6396 2.6577 2.6704 2.6963 2.7011 2.7477 2.8176 3.2308 3.2721 3.2836 3.3040 3.3619 3.4235 3.4547 3.4580 3.4812 3.7599 3.7771 3.8075 4.0041 4.3615 4.9905 5.3255 5.3310 5.3448 5.3759 5.4085 5.6500 5.9614 6.5042 6.5918 6.7401 6.8829 6.9171 6.9684 7.0275 7.0295 7.0358 7.0699 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8006 -13.6912 -7.4259 -7.3047 -6.2454 -6.0874 -5.2075 -5.1359 -4.2613 -3.9085 -3.4365 -3.4271 -3.1554 -2.9564 -2.8068 -2.7934 -2.7822 -2.7216 -2.5368 -2.5298 -2.4972 -2.4633 -2.2457 -2.2354 -2.1909 -2.1083 -2.0847 -2.0290 -2.0194 -1.9166 -1.8983 -1.8898 -1.8706 -1.8384 -1.6939 -1.6462 -1.6295 -1.6055 -1.5966 -1.5695 -1.5568 -1.5447 -1.5235 -1.4461 -1.4183 -1.3479 -1.3188 -1.3178 -1.3112 -1.3042 -1.2912 -1.2740 -1.2539 -1.2175 -1.2121 -1.1964 -1.1712 -1.1562 -1.1311 -1.1216 -1.1147 -1.1003 -1.0495 -1.0351 -1.0209 -0.9496 -0.8750 -0.8648 -0.8336 -0.7877 -0.7753 -0.7446 -0.7390 -0.7322 -0.7256 -0.7228 -0.7153 -0.7113 -0.6989 -0.6572 -0.5557 -0.5432 -0.5091 -0.4983 -0.4753 -0.4564 -0.4336 -0.4269 -0.3735 -0.3624 -0.3398 -0.3363 -0.3315 -0.3231 -0.3043 -0.2969 -0.2815 -0.2674 -0.2298 -0.1952 -0.1882 -0.1281 -0.0884 -0.0780 -0.0611 -0.0581 -0.0509 -0.0414 -0.0336 -0.0280 -0.0147 -0.0085 0.0136 0.0501 0.0723 0.0869 0.0949 0.1159 0.1188 0.1377 0.1620 0.1721 0.1795 0.1833 0.1872 0.1967 0.2232 0.2351 0.2840 0.2943 0.3098 0.3134 0.3260 0.3309 0.3437 0.3466 0.3691 0.3750 0.3956 0.4781 0.4944 0.5022 0.5169 0.5262 0.5374 0.5447 0.5562 0.5595 0.5686 0.5799 0.5909 0.5964 0.6256 0.6353 0.6946 0.7449 0.7541 0.7699 0.7813 0.7895 0.7958 0.8002 0.8073 0.8119 0.8144 0.8213 0.8370 0.8709 0.9350 0.9440 0.9563 0.9610 0.9970 1.0066 1.0147 1.0262 1.0721 1.0808 1.0911 1.0973 1.1081 1.1316 1.1571 1.1704 1.1785 1.1977 1.2061 1.2263 1.2651 1.2757 1.2986 1.3067 1.3135 1.3268 1.3371 1.3435 1.3500 1.3638 1.3693 1.3765 1.3994 1.4084 1.4267 1.4307 1.4402 1.4473 1.4527 1.4688 1.4751 1.5289 1.5354 1.5503 1.5535 1.5597 1.5643 1.5743 1.5776 1.6054 1.6249 1.6283 1.6530 1.6573 1.6598 1.6678 1.7008 1.7232 1.7278 1.7307 1.7354 1.7392 1.7513 1.7603 1.7638 1.7732 1.7827 1.7845 1.7980 1.8131 1.8201 1.8343 1.8396 1.8458 1.8489 1.8562 1.8599 1.8815 1.8818 1.9128 1.9199 1.9288 1.9300 1.9421 1.9713 2.0176 2.0356 2.0431 2.0789 2.0921 2.1431 2.3167 2.3214 2.3637 2.3698 2.5148 2.5218 2.5714 2.5989 2.6171 2.7903 3.0132 3.5462 3.5997 3.7482 3.7883 3.8105 3.9050 4.0711 4.2397 4.7546 4.8521 4.9302 5.1192 5.1308 5.1638 5.2996 5.3833 5.4637 5.6715 5.8201 6.1547 6.2282 6.3297 6.6819 6.8309 6.9013 6.9202 7.0397 7.1850 7.2918 7.3724 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8005 -13.6917 -7.4249 -7.3078 -6.1715 -5.8013 -4.8945 -4.8330 -4.8195 -4.0092 -3.9950 -3.9596 -3.6490 -3.3333 -3.0734 -2.9198 -2.7816 -2.5532 -2.3271 -2.2747 -2.2609 -2.0285 -2.0072 -2.0047 -1.9954 -1.9505 -1.9239 -1.8989 -1.8630 -1.8445 -1.8345 -1.8142 -1.7821 -1.7422 -1.6116 -1.6074 -1.5832 -1.5751 -1.5441 -1.5424 -1.5273 -1.4713 -1.4644 -1.4477 -1.4320 -1.4268 -1.4060 -1.3971 -1.3710 -1.3637 -1.3539 -1.3431 -1.3079 -1.3056 -1.3013 -1.2950 -1.2542 -1.2288 -1.2222 -1.1974 -1.1497 -1.1393 -1.0132 -1.0080 -0.9854 -0.9747 -0.9544 -0.9059 -0.8826 -0.8654 -0.8420 -0.8246 -0.7957 -0.7728 -0.7569 -0.7460 -0.7303 -0.6909 -0.6721 -0.5584 -0.5443 -0.5412 -0.5365 -0.5335 -0.5188 -0.5106 -0.4598 -0.4489 -0.4341 -0.4281 -0.4257 -0.3689 -0.3475 -0.3465 -0.2538 -0.2186 -0.2151 -0.1605 -0.1442 -0.1267 -0.1133 -0.0875 -0.0797 -0.0730 -0.0541 -0.0513 -0.0354 -0.0154 -0.0088 0.0167 0.0211 0.0262 0.0294 0.0355 0.1163 0.1201 0.1217 0.1386 0.1451 0.1710 0.1765 0.1870 0.1987 0.2013 0.2045 0.2237 0.2322 0.2358 0.2502 0.2587 0.2934 0.2989 0.3044 0.3125 0.3214 0.3524 0.3641 0.3670 0.3751 0.3920 0.4445 0.4710 0.4902 0.5017 0.5098 0.5317 0.5372 0.5602 0.5774 0.5910 0.6033 0.6048 0.6100 0.6165 0.6193 0.6374 0.6662 0.7149 0.7515 0.7529 0.7962 0.8053 0.8104 0.8305 0.8359 0.8403 0.8493 0.8516 0.8625 0.8688 0.8721 0.9069 0.9359 0.9529 0.9668 0.9784 1.0127 1.0268 1.0306 1.0335 1.0416 1.1084 1.1121 1.1258 1.1318 1.1344 1.1660 1.1975 1.2038 1.2096 1.2438 1.2515 1.2560 1.2597 1.2698 1.2765 1.2804 1.2837 1.3167 1.3281 1.3462 1.3699 1.3789 1.4282 1.4323 1.4405 1.4434 1.4507 1.4622 1.4883 1.4985 1.5071 1.5108 1.5139 1.5304 1.5399 1.5497 1.5580 1.5809 1.5920 1.6172 1.6411 1.6626 1.6748 1.6937 1.7010 1.7412 1.7644 1.7657 1.7799 1.7876 1.7996 1.8031 1.8066 1.8237 1.8308 1.8326 1.8379 1.8454 1.8517 1.8714 1.8849 1.8988 1.9030 1.9138 1.9173 1.9220 1.9228 1.9300 1.9358 1.9385 1.9431 1.9510 1.9545 1.9680 1.9865 2.0248 2.0280 2.0359 2.1038 2.5236 2.5716 2.6297 2.6423 2.7600 3.0814 3.2941 3.3391 3.7344 3.7353 3.9637 4.0386 4.0534 4.0820 4.3230 4.3555 4.4234 4.4493 4.4604 4.6093 4.6147 4.6848 5.2733 5.5037 5.6218 5.6651 5.6891 5.7009 5.7965 6.0520 6.0973 6.1187 6.2730 6.4153 6.5195 6.6042 6.6616 6.7244 6.9591 6.9855 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8006 -13.6918 -7.4246 -7.3067 -6.2377 -6.0857 -5.2079 -5.1386 -4.2645 -3.9117 -3.4338 -3.4263 -3.1646 -2.9424 -2.8064 -2.7933 -2.7796 -2.7281 -2.5369 -2.5293 -2.4995 -2.4594 -2.2455 -2.2359 -2.1892 -2.1052 -2.0879 -2.0322 -2.0200 -1.9175 -1.9013 -1.8883 -1.8718 -1.8335 -1.6924 -1.6469 -1.6284 -1.6054 -1.5968 -1.5668 -1.5591 -1.5455 -1.5248 -1.4421 -1.4222 -1.3499 -1.3215 -1.3174 -1.3114 -1.3049 -1.2868 -1.2733 -1.2537 -1.2166 -1.2102 -1.1997 -1.1704 -1.1572 -1.1323 -1.1216 -1.1106 -1.1004 -1.0503 -1.0341 -1.0228 -0.9492 -0.8756 -0.8592 -0.8405 -0.7889 -0.7780 -0.7490 -0.7384 -0.7351 -0.7273 -0.7226 -0.7125 -0.7071 -0.7020 -0.6545 -0.5545 -0.5408 -0.5077 -0.5010 -0.4758 -0.4561 -0.4321 -0.4284 -0.3737 -0.3620 -0.3398 -0.3346 -0.3336 -0.3227 -0.3026 -0.2970 -0.2830 -0.2641 -0.2317 -0.1945 -0.1872 -0.1270 -0.0903 -0.0794 -0.0623 -0.0594 -0.0507 -0.0406 -0.0315 -0.0276 -0.0156 -0.0098 0.0215 0.0452 0.0662 0.0897 0.0964 0.1167 0.1186 0.1384 0.1641 0.1713 0.1784 0.1834 0.1866 0.1936 0.2222 0.2367 0.2789 0.2956 0.3058 0.3137 0.3257 0.3306 0.3429 0.3469 0.3724 0.3786 0.3962 0.4744 0.4945 0.5063 0.5187 0.5252 0.5387 0.5427 0.5543 0.5598 0.5687 0.5813 0.5896 0.5946 0.6270 0.6366 0.6929 0.7433 0.7625 0.7693 0.7786 0.7888 0.7961 0.7997 0.8100 0.8107 0.8142 0.8229 0.8352 0.8653 0.9347 0.9412 0.9538 0.9610 0.9933 1.0029 1.0099 1.0362 1.0697 1.0809 1.0936 1.0973 1.1090 1.1321 1.1599 1.1711 1.1771 1.1962 1.2085 1.2232 1.2649 1.2747 1.2997 1.3092 1.3143 1.3243 1.3383 1.3450 1.3502 1.3624 1.3689 1.3785 1.3930 1.4072 1.4280 1.4354 1.4407 1.4478 1.4517 1.4682 1.4745 1.5288 1.5358 1.5456 1.5544 1.5596 1.5639 1.5715 1.5789 1.6047 1.6258 1.6347 1.6512 1.6575 1.6601 1.6708 1.6999 1.7226 1.7260 1.7302 1.7346 1.7404 1.7517 1.7590 1.7643 1.7718 1.7822 1.7845 1.8006 1.8134 1.8217 1.8355 1.8387 1.8459 1.8483 1.8562 1.8598 1.8793 1.8818 1.9110 1.9217 1.9294 1.9302 1.9428 1.9701 2.0138 2.0349 2.0447 2.0801 2.0924 2.1434 2.3149 2.3241 2.3639 2.3692 2.5106 2.5254 2.5521 2.6018 2.6240 2.7993 3.0128 3.5565 3.5882 3.7516 3.7856 3.8079 3.8747 4.0825 4.2489 4.7766 4.8355 4.9335 5.1198 5.1281 5.1643 5.2547 5.4026 5.4864 5.6390 5.8463 6.1198 6.2299 6.3107 6.6949 6.8255 6.8978 6.9344 7.0558 7.1983 7.3024 7.3631 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8005 -13.6917 -7.4249 -7.3075 -6.1723 -5.8001 -4.8930 -4.8370 -4.8175 -4.0216 -3.9876 -3.9576 -3.6444 -3.3281 -3.0942 -2.9109 -2.7682 -2.5597 -2.3279 -2.2724 -2.2659 -2.0288 -2.0060 -2.0043 -1.9942 -1.9540 -1.9167 -1.9009 -1.8631 -1.8510 -1.8297 -1.8152 -1.7821 -1.7400 -1.6100 -1.6074 -1.5917 -1.5710 -1.5479 -1.5402 -1.5266 -1.4750 -1.4636 -1.4364 -1.4336 -1.4285 -1.4162 -1.3885 -1.3739 -1.3692 -1.3538 -1.3312 -1.3096 -1.3048 -1.3014 -1.2945 -1.2541 -1.2320 -1.2181 -1.2005 -1.1482 -1.1447 -1.0181 -1.0100 -0.9857 -0.9810 -0.9527 -0.8942 -0.8779 -0.8709 -0.8340 -0.8288 -0.8160 -0.7622 -0.7561 -0.7319 -0.7217 -0.6941 -0.6826 -0.5567 -0.5517 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1.6144 1.6456 1.6705 1.6788 1.6917 1.7073 1.7410 1.7539 1.7647 1.7806 1.7887 1.7960 1.8042 1.8089 1.8245 1.8291 1.8336 1.8398 1.8463 1.8512 1.8666 1.8910 1.9005 1.9020 1.9126 1.9174 1.9208 1.9241 1.9306 1.9335 1.9417 1.9437 1.9532 1.9577 1.9619 1.9853 2.0192 2.0350 2.0404 2.0887 2.5161 2.5946 2.6224 2.6343 2.7701 3.0595 3.2861 3.3296 3.7298 3.7447 3.9491 4.0466 4.0763 4.1134 4.3149 4.3455 4.3864 4.4560 4.4805 4.5947 4.6120 4.6983 5.2665 5.5885 5.6397 5.6673 5.6909 5.6971 5.8039 6.0660 6.0969 6.1202 6.2107 6.4178 6.4953 6.5984 6.6192 6.6742 6.9678 7.0034 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7934 -13.6869 -7.4197 -7.3001 -6.5829 -6.1691 -5.5732 -4.2398 -3.7017 -3.6938 -3.6822 -3.6750 -3.0896 -2.9041 -2.8944 -2.8872 -2.8068 -2.6082 -2.0929 -2.0845 -2.0645 -2.0585 -1.9554 -1.9080 -1.9038 -1.9001 -1.8973 -1.8936 -1.8741 -1.8521 -1.8488 -1.8324 -1.8315 -1.7959 -1.3710 -1.3518 -1.2742 -1.2109 -1.1734 -1.1619 -1.1598 -1.1401 -1.1400 -1.0535 -1.0443 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1.7157 1.7242 1.7388 1.7583 1.7691 1.7737 1.7768 1.7791 1.7834 1.7976 1.8193 1.8361 1.8498 1.8613 1.8679 1.8753 1.8813 1.9144 1.9336 1.9494 1.9732 1.9850 2.0150 2.0221 2.0630 2.1073 2.1182 2.1295 2.1311 2.1347 2.1377 2.1422 2.1439 2.1552 2.1572 2.1732 2.2117 2.2192 2.2285 2.2735 2.3041 2.3333 2.4175 2.4610 2.4697 2.4850 2.5130 2.5140 2.5156 2.5231 2.5334 2.5424 2.5459 2.5502 2.5519 2.5587 2.5691 2.5717 2.5933 2.5944 2.6477 2.6645 2.6658 2.6737 2.6775 2.6820 2.7066 2.7710 2.7939 2.7983 2.7999 2.8171 2.8217 2.8287 2.8289 2.8315 2.8407 2.9555 3.0026 3.0248 3.0385 3.1118 3.1393 3.2058 3.2204 3.2287 3.2625 3.4576 3.6809 3.6924 3.7080 3.7645 3.9204 3.9237 3.9341 3.9411 4.1910 4.2072 4.2338 4.3178 4.4248 4.9975 5.3564 5.3654 5.5773 5.6267 5.6494 5.8507 5.9789 6.4843 6.6944 6.8447 6.9655 6.9956 7.0170 7.0896 7.1742 7.1910 7.2277 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7934 -13.6870 -7.4199 -7.3015 -6.2724 -6.1106 -5.2526 -5.1796 -4.2939 -3.9334 -3.4267 -3.4193 -3.1270 -2.9026 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1.1924 1.2030 1.2105 1.2238 1.2404 1.2616 1.2768 1.2876 1.3409 1.3587 1.3674 1.3728 1.3811 1.3969 1.4216 1.4254 1.4335 1.4483 1.4592 1.4996 1.5207 1.5394 1.5538 1.5631 1.5700 1.5870 1.5973 1.6247 1.6360 1.6615 1.7016 1.7134 1.7216 1.7263 1.7472 1.7732 1.7983 1.8203 1.8237 1.8368 1.8616 1.8654 1.8847 1.8918 1.9177 1.9344 1.9626 1.9756 2.0099 2.0148 2.0165 2.0241 2.0523 2.0598 2.0738 2.0871 2.1141 2.1180 2.1375 2.1449 2.1583 2.1830 2.1865 2.2025 2.2065 2.2110 2.2204 2.2255 2.2282 2.2449 2.2689 2.3003 2.3251 2.3543 2.3601 2.3653 2.3721 2.3837 2.3985 2.4052 2.4149 2.4237 2.4295 2.4340 2.4460 2.4567 2.4612 2.4728 2.4913 2.5200 2.5270 2.5390 2.5608 2.5734 2.5830 2.5856 2.5955 2.6021 2.6093 2.6149 2.6385 2.6416 2.6790 2.6828 2.6897 2.7043 2.7601 2.8041 2.8247 2.8302 2.8764 2.9235 2.9291 2.9442 2.9587 2.9629 3.0506 3.0670 3.0843 3.1282 3.1746 3.2872 3.4770 3.8167 3.8831 3.9890 4.1257 4.1389 4.1845 4.3466 4.6096 4.9315 5.0211 5.0861 5.3769 5.4237 5.4552 5.4674 5.5764 5.6271 5.8437 6.0420 6.2074 6.3295 6.3574 6.8197 6.8904 6.9784 7.0081 7.1572 7.2859 7.3482 7.3639 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7933 -13.6876 -7.4188 -7.3048 -6.1727 -5.8471 -4.9349 -4.8713 -4.8571 -4.0255 -4.0117 -3.9694 -3.6591 -3.2823 -3.0111 -2.8695 -2.6945 -2.3728 -2.2043 -2.1043 -2.0894 -1.7094 -1.6874 -1.6833 -1.6770 -1.6640 -1.6190 -1.6027 -1.5982 -1.5728 -1.5596 -1.5059 -1.4793 -1.4487 -1.2033 -1.1947 -1.1881 -1.1744 -1.1596 -1.1557 -1.1128 -1.0783 -1.0415 -1.0069 -0.9948 -0.9883 -0.9652 -0.9561 -0.9423 -0.9337 -0.9271 -0.8981 -0.8267 -0.8242 -0.7983 -0.7848 -0.7626 -0.7566 -0.7389 -0.7066 -0.6607 -0.6211 -0.6153 -0.6126 -0.5715 -0.5653 -0.5285 -0.4843 -0.4255 -0.4212 -0.3019 -0.2964 -0.2823 -0.2614 -0.2553 -0.2290 -0.2105 -0.2060 -0.1548 -0.1305 -0.1051 -0.0646 -0.0589 -0.0487 -0.0171 0.0201 0.0860 0.0941 0.1457 0.1538 0.1778 0.1835 0.2300 0.2304 0.3012 0.3408 0.3713 0.3776 0.3862 0.4052 0.4165 0.4199 0.4332 0.4446 0.4644 0.5223 0.5247 0.5268 0.5332 0.5535 0.5585 0.5648 0.5695 0.5797 0.6164 0.6239 0.6695 0.7427 0.7502 0.7683 0.7720 0.8017 0.8158 0.8231 0.8328 0.8429 0.8475 0.8510 0.8621 0.8734 0.9286 0.9342 0.9585 0.9697 0.9720 0.9925 1.0018 1.0052 1.0073 1.0306 1.0355 1.0929 1.1234 1.1348 1.1374 1.1453 1.1569 1.1643 1.1754 1.1808 1.1829 1.2101 1.2191 1.2610 1.2682 1.2718 1.2881 1.2985 1.3844 1.3902 1.4148 1.4265 1.4363 1.4684 1.4754 1.4787 1.4854 1.4928 1.4986 1.5234 1.5238 1.5795 1.5866 1.5946 1.5999 1.6148 1.6370 1.6651 1.6763 1.6787 1.6823 1.7326 1.7379 1.7380 1.7457 1.7639 1.7721 1.8300 1.8697 1.8797 1.8854 1.8939 1.9034 1.9298 1.9326 1.9352 1.9532 1.9612 1.9641 1.9846 2.0004 2.0250 2.0528 2.0669 2.0696 2.0955 2.1087 2.1214 2.1542 2.1607 2.1728 2.1742 2.1799 2.1850 2.2091 2.2165 2.2270 2.2287 2.2524 2.2664 2.2794 2.3133 2.3191 2.3377 2.3798 2.4027 2.4205 2.4433 2.4651 2.4909 2.4962 2.5063 2.5169 2.5227 2.5313 2.5462 2.5478 2.5506 2.5559 2.5652 2.5857 2.6214 2.6358 2.6513 2.6550 2.6653 2.6718 2.6729 2.6833 2.6905 2.6956 2.7042 2.7159 2.7213 2.7352 2.7536 2.7570 2.8016 2.8109 2.8313 3.0376 3.0605 3.1491 3.1693 3.1983 3.4555 3.7365 3.7781 4.1848 4.1938 4.2543 4.3299 4.4471 4.4688 4.6097 4.6701 4.6800 4.6984 4.7090 4.8589 4.8778 4.9076 5.3414 5.6397 5.7741 5.8993 5.9287 5.9386 5.9942 6.1723 6.3451 6.3661 6.3716 6.4670 6.6305 6.6872 6.8115 6.8889 7.1379 7.1814 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7933 -13.6876 -7.4185 -7.3037 -6.2661 -6.1069 -5.2530 -5.1824 -4.2973 -3.9368 -3.4241 -3.4185 -3.1384 -2.8852 -2.7249 -2.7110 -2.7073 -2.6504 -2.4274 -2.3193 -2.3155 -2.2943 -1.9282 -1.9225 -1.8971 -1.8796 -1.8614 -1.7621 -1.6973 -1.6624 -1.6523 -1.6411 -1.5051 -1.4866 -1.3281 -1.2235 -1.2082 -1.2007 -1.1885 -1.1701 -1.0913 -1.0795 -1.0512 -1.0491 -1.0401 -1.0253 -0.9824 -0.8810 -0.8507 -0.8025 -0.7900 -0.7767 -0.7655 -0.7543 -0.7497 -0.7424 -0.7335 -0.7258 -0.6790 -0.6779 -0.6597 -0.6394 -0.6107 -0.5770 -0.4734 -0.4494 -0.3566 -0.3335 -0.3301 -0.3163 -0.2990 -0.2630 -0.2542 -0.2429 -0.2247 -0.2129 -0.2069 -0.2012 -0.1673 -0.0969 0.0032 0.0317 0.0350 0.0602 0.0668 0.0700 0.0859 0.1085 0.1421 0.1525 0.1591 0.1757 0.1913 0.1942 0.2021 0.2084 0.2867 0.2948 0.3184 0.3463 0.4406 0.4593 0.4707 0.4764 0.4853 0.4934 0.5034 0.5126 0.5354 0.5367 0.5447 0.5520 0.5827 0.6172 0.6392 0.6563 0.6604 0.6661 0.7099 0.7175 0.7469 0.7530 0.7542 0.7627 0.7870 0.8029 0.8163 0.8342 0.8370 0.8562 0.9350 0.9466 0.9561 0.9732 0.9770 0.9929 1.0099 1.0317 1.0926 1.1027 1.1079 1.1276 1.1394 1.1560 1.1655 1.1695 1.1905 1.1949 1.1970 1.2096 1.2224 1.2379 1.2627 1.2755 1.2899 1.3454 1.3536 1.3691 1.3700 1.3830 1.3977 1.4190 1.4249 1.4277 1.4485 1.4554 1.5010 1.5180 1.5365 1.5512 1.5629 1.5701 1.5822 1.6035 1.6271 1.6369 1.6584 1.7010 1.7116 1.7225 1.7284 1.7433 1.7793 1.7982 1.8203 1.8206 1.8381 1.8520 1.8721 1.8841 1.8950 1.9174 1.9382 1.9612 1.9753 2.0055 2.0149 2.0158 2.0253 2.0470 2.0631 2.0749 2.0916 2.1134 2.1186 2.1372 2.1446 2.1579 2.1826 2.1932 2.2011 2.2050 2.2105 2.2193 2.2246 2.2273 2.2482 2.2705 2.2978 2.3297 2.3552 2.3585 2.3658 2.3719 2.3852 2.3975 2.4020 2.4139 2.4239 2.4280 2.4374 2.4475 2.4522 2.4613 2.4757 2.4922 2.5161 2.5257 2.5448 2.5614 2.5723 2.5831 2.5860 2.5950 2.6017 2.6101 2.6142 2.6371 2.6416 2.6787 2.6829 2.6914 2.7049 2.7502 2.8099 2.8234 2.8317 2.8764 2.9196 2.9308 2.9452 2.9564 2.9651 3.0447 3.0658 3.0795 3.1300 3.1803 3.2941 3.4776 3.8266 3.8722 3.9877 4.0971 4.1448 4.1841 4.3585 4.6138 4.9598 5.0164 5.0676 5.3739 5.3952 5.4544 5.4713 5.5747 5.6708 5.8014 6.0602 6.1886 6.3050 6.3573 6.8313 6.8871 6.9704 7.0327 7.1636 7.2653 7.3605 7.4034 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7933 -13.6875 -7.4189 -7.3045 -6.1735 -5.8460 -4.9337 -4.8744 -4.8557 -4.0368 -4.0049 -3.9676 -3.6549 -3.2770 -3.0360 -2.8598 -2.6749 -2.3823 -2.2073 -2.1018 -2.0947 -1.7008 -1.6887 -1.6847 -1.6761 -1.6642 -1.6166 -1.6049 -1.6009 -1.5709 -1.5675 -1.5033 -1.4793 -1.4479 -1.2067 -1.1928 -1.1863 -1.1744 -1.1622 -1.1567 -1.0898 -1.0725 -1.0469 -1.0119 -0.9960 -0.9868 -0.9753 -0.9561 -0.9439 -0.9348 -0.9203 -0.8991 -0.8312 -0.8241 -0.8060 -0.7927 -0.7589 -0.7533 -0.7338 -0.7084 -0.6587 -0.6196 -0.6161 -0.6132 -0.5713 -0.5647 -0.5228 -0.4843 -0.4361 -0.4156 -0.3090 -0.3031 -0.2805 -0.2605 -0.2548 -0.2187 -0.2095 -0.2032 -0.1550 -0.1313 -0.0994 -0.0708 -0.0570 -0.0438 -0.0195 0.0089 0.0854 0.0931 0.1459 0.1514 0.1793 0.1820 0.2308 0.2312 0.3047 0.3415 0.3645 0.3847 0.3870 0.4088 0.4167 0.4195 0.4362 0.4421 0.4629 0.5147 0.5249 0.5346 0.5369 0.5526 0.5596 0.5630 0.5739 0.5779 0.6033 0.6357 0.6639 0.7317 0.7540 0.7645 0.7749 0.7870 0.8059 0.8131 0.8361 0.8427 0.8465 0.8596 0.8689 0.9030 0.9270 0.9540 0.9645 0.9688 0.9761 0.9926 1.0020 1.0042 1.0070 1.0281 1.0408 1.0787 1.1228 1.1304 1.1384 1.1449 1.1530 1.1612 1.1789 1.1820 1.1900 1.2035 1.2255 1.2515 1.2679 1.2711 1.2821 1.3053 1.3739 1.4008 1.4209 1.4253 1.4345 1.4623 1.4711 1.4777 1.4842 1.4878 1.5199 1.5226 1.5299 1.5700 1.5863 1.5975 1.6027 1.6166 1.6434 1.6598 1.6703 1.6759 1.6842 1.7189 1.7348 1.7466 1.7575 1.7630 1.7680 1.8243 1.8634 1.8783 1.8909 1.8965 1.9036 1.9178 1.9351 1.9388 1.9483 1.9535 1.9773 1.9858 1.9926 2.0306 2.0525 2.0621 2.0711 2.0984 2.1139 2.1328 2.1432 2.1657 2.1685 2.1739 2.1803 2.1852 2.1971 2.2174 2.2276 2.2379 2.2491 2.2663 2.2770 2.3122 2.3205 2.3377 2.3930 2.3994 2.4206 2.4330 2.4711 2.4837 2.4974 2.5103 2.5184 2.5205 2.5345 2.5443 2.5463 2.5495 2.5572 2.5670 2.5832 2.6310 2.6364 2.6464 2.6554 2.6615 2.6719 2.6754 2.6813 2.6897 2.6976 2.7034 2.7141 2.7288 2.7315 2.7495 2.7656 2.7999 2.8099 2.8174 3.0338 3.0638 3.1610 3.1703 3.1996 3.4323 3.7291 3.7705 4.1822 4.1996 4.2462 4.3777 4.4540 4.4635 4.5949 4.6522 4.6745 4.6970 4.7195 4.8384 4.8801 4.9359 5.3335 5.7261 5.7894 5.8997 5.9232 5.9326 6.0096 6.1957 6.2966 6.3600 6.3710 6.4790 6.5519 6.6734 6.8075 6.8329 7.1353 7.1756 the Fermi energy is 2.4805 ev ! total energy = -4875.90877009 Ry Harris-Foulkes estimate = -4875.90877009 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70806.73193345 Ry hartree contribution = 35943.06978797 Ry xc contribution = -2022.12481770 Ry ewald contribution = 32012.19214869 Ry Dispersion Correction = -2.25230013 Ry smearing contrib. (-TS) = -0.06165547 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell convergence has been achieved in 55 iterations negative rho (up, down): 6.353E-04 4.960E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00002780 0.00040399 0.00785902 atom 2 type 1 force = -0.00024950 -0.00009065 0.00772616 atom 3 type 1 force = -0.00014414 0.00008575 0.00619189 atom 4 type 1 force = 0.00023028 0.00012084 0.00745083 atom 5 type 1 force = 0.00325044 0.00104297 -0.01362031 atom 6 type 1 force = 0.00283279 0.00163375 -0.01389595 atom 7 type 1 force = -0.00005736 0.00012499 -0.00110872 atom 8 type 1 force = -0.00124675 0.00020654 -0.00217204 atom 9 type 1 force = 0.00066045 0.00156635 -0.00265566 atom 10 type 1 force = -0.00111057 -0.00329795 -0.00096161 atom 11 type 1 force = -0.00162137 -0.00126206 -0.00176970 atom 12 type 1 force = -0.00045036 0.00019617 -0.00262437 atom 13 type 1 force = -0.00005624 -0.00016675 0.00785650 atom 14 type 1 force = 0.00026567 0.00000328 0.00782747 atom 15 type 1 force = -0.00003619 0.00002303 0.00644365 atom 16 type 1 force = 0.00027564 0.00000231 0.00616796 atom 17 type 1 force = 0.00155912 0.00175230 -0.01425646 atom 18 type 1 force = 0.00197649 0.00107313 -0.01405820 atom 19 type 1 force = 0.00017474 0.00334783 0.00292947 atom 20 type 1 force = -0.00065133 -0.00242037 -0.00086473 atom 21 type 1 force = -0.00030621 0.00175002 -0.00031674 atom 22 type 1 force = -0.00099044 -0.00292297 0.00046761 atom 23 type 1 force = -0.00271365 0.00025738 -0.00142106 atom 24 type 1 force = -0.00148892 0.00096072 -0.00292779 atom 25 type 1 force = 0.00003726 -0.00016496 0.00782243 atom 26 type 1 force = 0.00047207 -0.00004224 0.00778661 atom 27 type 1 force = 0.00028661 0.00024258 0.00602890 atom 28 type 1 force = -0.00007609 0.00008969 0.00611313 atom 29 type 1 force = 0.00225752 0.00278046 -0.01420312 atom 30 type 1 force = 0.00090438 0.00323271 -0.01408248 atom 31 type 1 force = -0.00363287 -0.00349825 -0.00026664 atom 32 type 1 force = 0.00042890 -0.00255055 0.00295559 atom 33 type 1 force = -0.00113123 0.00153536 0.00048887 atom 34 type 1 force = -0.00005778 -0.00020707 -0.00035412 atom 35 type 1 force = -0.00074261 0.00004625 -0.00036896 atom 36 type 1 force = -0.00046650 -0.00219959 -0.00163916 atom 37 type 1 force = 0.00000913 0.00034446 0.00775879 atom 38 type 1 force = -0.00012916 0.00000465 0.00783740 atom 39 type 1 force = 0.00013345 -0.00005207 0.00610761 atom 40 type 1 force = -0.00013164 0.00000075 0.00629058 atom 41 type 1 force = 0.00174179 0.00179240 -0.01449432 atom 42 type 1 force = 0.00145548 0.00139093 -0.01420544 atom 43 type 1 force = 0.00050823 0.00111568 -0.00017420 atom 44 type 1 force = 0.00240276 -0.00059402 -0.00029225 atom 45 type 1 force = -0.00142054 -0.00043749 0.00238537 atom 46 type 1 force = 0.00121478 0.00021411 0.00324820 atom 47 type 1 force = 0.00259271 -0.00206191 -0.00142857 atom 48 type 1 force = 0.00124070 0.00167150 -0.00271994 atom 49 type 2 force = 0.00297732 0.00322562 0.00440840 atom 50 type 2 force = -0.00329691 -0.00728460 0.00314516 atom 51 type 3 force = 0.00376592 0.00467231 0.00135821 atom 52 type 3 force = -0.00932063 -0.00708393 0.00301920 atom 53 type 3 force = -0.00494561 -0.00140904 -0.00082506 atom 54 type 3 force = 0.00284774 0.00083566 0.00003261 Total force = 0.023332 Total SCF correction = 0.000068 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.353E-04 4.960E-04 total stress (Ry/bohr**3) (kbar) P= -27.39 -0.00024650 0.00000277 -0.00001973 -36.26 0.41 -2.90 0.00000277 -0.00024714 -0.00001657 0.41 -36.36 -2.44 -0.00001973 -0.00001657 -0.00006496 -2.90 -2.44 -9.56 number of scf cycles = 27 number of bfgs steps = 26 energy old = -4875.9079297172 Ry energy new = -4875.9087700886 Ry CASE: energy _new < energy _old new trust radius = 0.1030171827 bohr new conv_thr = 0.0000000008 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.784263353 3.537188126 5.208844259 Ni 3.536638388 1.778185360 5.216466778 Ni 3.533521898 3.534233675 6.941842025 Ni 1.809944463 1.796593451 6.942607525 Ni 1.774266119 3.587598263 8.615092574 Ni 3.530899777 1.743880432 8.719225615 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.775667952 7.049954292 5.205739452 Ni 3.529362941 5.294976665 5.211553688 Ni 3.534263862 7.081198197 6.937849024 Ni 1.793141820 5.318867604 6.926406452 Ni 1.774199824 7.051433096 8.616329550 Ni 3.574303839 5.313485731 8.618783336 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.297861821 3.545267238 5.214729171 Ni 7.050079225 1.779417313 5.200696121 Ni 7.093128961 3.539188179 6.901984072 Ni 5.295833319 1.782776323 6.919008465 Ni 5.358840179 3.586672341 8.503998389 Ni 7.068984941 1.805783926 8.608197806 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.287077068 7.055296879 5.205959925 Ni 7.048695040 5.297049837 5.211694001 Ni 7.068221150 7.074848799 6.915741110 Ni 5.286395579 5.322603427 6.894424857 Ni 5.317117249 7.069547760 8.592402058 Ni 7.042673123 5.313313954 8.599562012 N 3.991823494 2.392954703 10.567140015 N 2.976785175 3.167539498 11.245407840 H 4.750136067 3.083483760 10.354952485 H 4.458748703 1.687531018 11.154189287 H 3.269225560 3.389397110 12.203835358 H 2.118947731 2.613475244 11.250404878 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001074 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001068 negative rho (up, down): 6.547E-04 5.016E-04 total cpu time spent up to now is 16229.1 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 7.327E-04 5.678E-04 total cpu time spent up to now is 16251.6 secs total energy = -4875.90898154 Ry Harris-Foulkes estimate = -4875.91005794 Ry estimated scf accuracy < 0.00482155 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.76E-07, avg # of iterations = 6.4 negative rho (up, down): 7.305E-04 5.843E-04 total cpu time spent up to now is 16265.0 secs total energy = -4875.89708022 Ry Harris-Foulkes estimate = -4875.92133703 Ry estimated scf accuracy < 2.40763786 Ry total magnetization = 29.78 Bohr mag/cell absolute magnetization = 34.57 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.76E-07, avg # of iterations = 8.2 negative rho (up, down): 7.513E-04 6.077E-04 total cpu time spent up to now is 16279.3 secs total energy = -4875.90738525 Ry Harris-Foulkes estimate = -4875.91187818 Ry estimated scf accuracy < 0.31340310 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.76E-07, avg # of iterations = 1.8 negative rho (up, down): 7.721E-04 6.297E-04 total cpu time spent up to now is 16288.1 secs total energy = -4875.90930308 Ry Harris-Foulkes estimate = -4875.91017910 Ry estimated scf accuracy < 0.02769966 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.76E-07, avg # of iterations = 1.0 negative rho (up, down): 7.118E-04 5.650E-04 total cpu time spent up to now is 16295.3 secs total energy = -4875.90964578 Ry Harris-Foulkes estimate = -4875.90985912 Ry estimated scf accuracy < 0.00278998 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 2.0 negative rho (up, down): 6.548E-04 5.100E-04 total cpu time spent up to now is 16303.1 secs total energy = -4875.90942915 Ry Harris-Foulkes estimate = -4875.91012803 Ry estimated scf accuracy < 0.01289896 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 2.0 negative rho (up, down): 6.499E-04 5.050E-04 total cpu time spent up to now is 16311.1 secs total energy = -4875.90975029 Ry Harris-Foulkes estimate = -4875.90987436 Ry estimated scf accuracy < 0.00194135 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 6.455E-04 5.013E-04 total cpu time spent up to now is 16318.2 secs total energy = -4875.90981682 Ry Harris-Foulkes estimate = -4875.90983782 Ry estimated scf accuracy < 0.00033848 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.85E-08, avg # of iterations = 1.0 negative rho (up, down): 6.409E-04 4.991E-04 total cpu time spent up to now is 16325.3 secs total energy = -4875.90982021 Ry Harris-Foulkes estimate = -4875.90986132 Ry estimated scf accuracy < 0.00088628 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.85E-08, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 4.972E-04 total cpu time spent up to now is 16332.5 secs total energy = -4875.90983757 Ry Harris-Foulkes estimate = -4875.90985148 Ry estimated scf accuracy < 0.00015837 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 1.0 negative rho (up, down): 6.373E-04 4.966E-04 total cpu time spent up to now is 16339.7 secs total energy = -4875.90984472 Ry Harris-Foulkes estimate = -4875.90985241 Ry estimated scf accuracy < 0.00014839 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 1.6 negative rho (up, down): 6.366E-04 4.954E-04 total cpu time spent up to now is 16347.2 secs total energy = -4875.90982941 Ry Harris-Foulkes estimate = -4875.90986613 Ry estimated scf accuracy < 0.00205408 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 1.0 negative rho (up, down): 6.354E-04 4.955E-04 total cpu time spent up to now is 16354.4 secs total energy = -4875.90983113 Ry Harris-Foulkes estimate = -4875.90987133 Ry estimated scf accuracy < 0.00406500 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 1.0 negative rho (up, down): 6.347E-04 4.953E-04 total cpu time spent up to now is 16361.5 secs total energy = -4875.90984985 Ry Harris-Foulkes estimate = -4875.90985604 Ry estimated scf accuracy < 0.00023871 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.953E-04 total cpu time spent up to now is 16368.6 secs total energy = -4875.90985250 Ry Harris-Foulkes estimate = -4875.90985634 Ry estimated scf accuracy < 0.00008894 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 1.0 negative rho (up, down): 6.339E-04 4.952E-04 total cpu time spent up to now is 16375.7 secs total energy = -4875.90985404 Ry Harris-Foulkes estimate = -4875.90985559 Ry estimated scf accuracy < 0.00002357 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-09, avg # of iterations = 1.6 negative rho (up, down): 6.337E-04 4.951E-04 total cpu time spent up to now is 16383.4 secs total energy = -4875.90985402 Ry Harris-Foulkes estimate = -4875.90985561 Ry estimated scf accuracy < 0.00003261 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-09, avg # of iterations = 1.0 negative rho (up, down): 6.335E-04 4.950E-04 total cpu time spent up to now is 16390.5 secs total energy = -4875.90985482 Ry Harris-Foulkes estimate = -4875.90985513 Ry estimated scf accuracy < 0.00000515 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 negative rho (up, down): 6.334E-04 4.951E-04 total cpu time spent up to now is 16397.7 secs total energy = -4875.90985481 Ry Harris-Foulkes estimate = -4875.90985532 Ry estimated scf accuracy < 0.00000920 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.6 negative rho (up, down): 6.333E-04 4.951E-04 total cpu time spent up to now is 16405.3 secs total energy = -4875.90985499 Ry Harris-Foulkes estimate = -4875.90985521 Ry estimated scf accuracy < 0.00000384 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.77E-10, avg # of iterations = 1.0 negative rho (up, down): 6.332E-04 4.951E-04 total cpu time spent up to now is 16412.5 secs total energy = -4875.90985510 Ry Harris-Foulkes estimate = -4875.90985516 Ry estimated scf accuracy < 0.00000091 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 2.0 negative rho (up, down): 6.331E-04 4.949E-04 total cpu time spent up to now is 16420.5 secs total energy = -4875.90985509 Ry Harris-Foulkes estimate = -4875.90985519 Ry estimated scf accuracy < 0.00000260 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.949E-04 total cpu time spent up to now is 16427.7 secs total energy = -4875.90985511 Ry Harris-Foulkes estimate = -4875.90985519 Ry estimated scf accuracy < 0.00000776 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.948E-04 total cpu time spent up to now is 16434.9 secs total energy = -4875.90985514 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000132 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.947E-04 total cpu time spent up to now is 16442.1 secs total energy = -4875.90985514 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000075 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.947E-04 total cpu time spent up to now is 16449.3 secs total energy = -4875.90985515 Ry Harris-Foulkes estimate = -4875.90985516 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.69E-11, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.947E-04 total cpu time spent up to now is 16456.4 secs total energy = -4875.90985515 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.69E-11, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.947E-04 total cpu time spent up to now is 16463.5 secs total energy = -4875.90985514 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.69E-11, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.946E-04 total cpu time spent up to now is 16470.6 secs total energy = -4875.90985514 Ry Harris-Foulkes estimate = -4875.90985518 Ry estimated scf accuracy < 0.00000132 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.69E-11, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.946E-04 total cpu time spent up to now is 16477.7 secs total energy = -4875.90985516 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.946E-04 total cpu time spent up to now is 16484.8 secs total energy = -4875.90985516 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.946E-04 total cpu time spent up to now is 16492.1 secs total energy = -4875.90985516 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16499.2 secs total energy = -4875.90985516 Ry Harris-Foulkes estimate = -4875.90985518 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.945E-04 total cpu time spent up to now is 16506.4 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16513.6 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16520.7 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16527.9 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16535.1 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16542.1 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16549.3 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16556.5 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16563.7 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.73E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16570.9 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.73E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16578.0 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.73E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16585.2 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.43E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16592.2 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.43E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16599.4 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 8.0E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16606.7 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 5.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16613.8 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16621.0 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16628.3 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 7.7E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16635.5 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16642.7 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16649.9 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16657.1 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16664.2 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16671.3 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16678.5 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16685.7 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16692.9 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16700.0 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16707.1 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16714.2 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16721.3 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 total cpu time spent up to now is 16728.7 secs total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.945E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7175 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6525 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6540 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6151 constr: 0.0000 atom: 6 charge: 7.3421 magn: 0.6219 constr: 0.0000 atom: 7 charge: 7.3312 magn: 0.6102 constr: 0.0000 atom: 8 charge: 7.3325 magn: 0.6183 constr: 0.0000 atom: 9 charge: 7.2875 magn: 0.6452 constr: 0.0000 atom: 10 charge: 7.2881 magn: 0.6276 constr: 0.0000 atom: 11 charge: 7.0717 magn: 0.6798 constr: 0.0000 atom: 12 charge: 7.2464 magn: 0.5788 constr: 0.0000 atom: 13 charge: 7.3481 magn: 0.7177 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6519 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6462 constr: 0.0000 atom: 17 charge: 7.3421 magn: 0.6208 constr: 0.0000 atom: 18 charge: 7.3423 magn: 0.6091 constr: 0.0000 atom: 19 charge: 7.3307 magn: 0.6171 constr: 0.0000 atom: 20 charge: 7.3315 magn: 0.6186 constr: 0.0000 atom: 21 charge: 7.3028 magn: 0.6187 constr: 0.0000 atom: 22 charge: 7.2848 magn: 0.6316 constr: 0.0000 atom: 23 charge: 7.2736 magn: 0.7065 constr: 0.0000 atom: 24 charge: 7.2787 magn: 0.6916 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7218 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7188 constr: 0.0000 atom: 27 charge: 7.3375 magn: 0.6532 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6461 constr: 0.0000 atom: 29 charge: 7.3423 magn: 0.6144 constr: 0.0000 atom: 30 charge: 7.3419 magn: 0.6229 constr: 0.0000 atom: 31 charge: 7.3300 magn: 0.6069 constr: 0.0000 atom: 32 charge: 7.3282 magn: 0.6233 constr: 0.0000 atom: 33 charge: 7.2926 magn: 0.6334 constr: 0.0000 atom: 34 charge: 7.3001 magn: 0.6388 constr: 0.0000 atom: 35 charge: 7.1900 magn: 0.6218 constr: 0.0000 atom: 36 charge: 7.2766 magn: 0.6831 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 38 charge: 7.3479 magn: 0.7211 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6524 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6461 constr: 0.0000 atom: 41 charge: 7.3422 magn: 0.6146 constr: 0.0000 atom: 42 charge: 7.3422 magn: 0.6139 constr: 0.0000 atom: 43 charge: 7.3321 magn: 0.6113 constr: 0.0000 atom: 44 charge: 7.3335 magn: 0.6248 constr: 0.0000 atom: 45 charge: 7.3072 magn: 0.6330 constr: 0.0000 atom: 46 charge: 7.2940 magn: 0.6284 constr: 0.0000 atom: 47 charge: 7.2514 magn: 0.6965 constr: 0.0000 atom: 48 charge: 7.2672 magn: 0.7002 constr: 0.0000 atom: 49 charge: 0.5323 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.8309 magn: -0.0006 constr: 0.0000 atom: 51 charge: 0.0597 magn: -0.0010 constr: 0.0000 atom: 52 charge: 0.2373 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.3444 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.3991 magn: -0.0003 constr: 0.0000 total cpu time spent up to now is 16735.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8094 -13.6734 -7.4377 -7.2903 -6.5358 -6.1684 -5.5327 -4.2114 -3.6974 -3.6844 -3.6739 -3.6688 -3.1404 -2.9291 -2.9210 -2.9130 -2.8491 -2.6988 -2.4311 -2.4211 -2.4133 -2.4064 -2.2343 -2.2079 -2.2064 -2.1533 -2.1526 -2.1418 -2.1037 -2.1027 -2.0209 -2.0148 -2.0122 -1.9421 -1.7641 -1.7526 -1.7459 -1.7092 -1.7088 -1.5491 -1.5015 -1.4778 -1.4775 -1.4114 -1.3657 -1.3605 -1.3567 -1.3424 -1.3387 -1.3297 -1.2308 -1.2264 -1.2115 -1.2068 -1.1870 -1.1759 -1.0167 -0.9280 -0.9246 -0.9223 -0.9196 -0.9169 -0.9116 -0.9061 -0.8993 -0.8191 -0.7810 -0.7783 -0.7742 -0.7709 -0.7641 -0.7619 -0.7567 -0.7500 -0.7453 -0.7139 -0.6994 -0.6875 -0.6835 -0.6797 -0.6711 -0.6610 -0.6524 -0.6300 -0.5686 -0.5685 -0.5672 -0.5648 -0.4887 -0.4073 -0.3936 -0.3871 -0.3763 -0.3411 -0.3348 -0.3291 -0.3257 -0.2099 -0.2024 -0.1986 -0.1890 -0.1731 -0.1599 -0.1374 -0.1272 -0.1181 -0.0627 -0.0595 -0.0484 -0.0446 -0.0404 -0.0358 -0.0200 -0.0125 0.0206 0.0403 0.0475 0.0521 0.0544 0.0813 0.0942 0.0986 0.1073 0.1769 0.1781 0.1941 0.1986 0.2024 0.2109 0.2244 0.2362 0.3371 0.3441 0.3460 0.3671 0.3835 0.3865 0.5110 0.5333 0.5478 0.5560 0.5678 0.5984 0.6421 0.6429 0.6437 0.6440 0.6557 0.6809 0.6956 0.7050 0.7175 0.7277 0.7343 0.7361 0.7409 0.7665 0.7805 0.8062 0.8170 0.8419 0.8575 0.8637 0.8702 0.8910 0.9210 0.9214 0.9240 0.9379 0.9514 0.9550 0.9573 0.9600 0.9652 0.9885 1.0098 1.0131 1.0342 1.0374 1.0460 1.0531 1.0587 1.0630 1.0817 1.1128 1.1256 1.1322 1.1484 1.1506 1.1582 1.1668 1.1791 1.1892 1.2114 1.2129 1.2138 1.2319 1.2624 1.3163 1.3252 1.3283 1.3637 1.3772 1.3816 1.3847 1.3873 1.3915 1.3958 1.4003 1.4073 1.4094 1.4971 1.5386 1.5461 1.5601 1.5712 1.5810 1.5905 1.5947 1.6169 1.6482 1.6622 1.6954 1.7060 1.7242 1.7284 1.7366 1.7408 1.7493 1.7581 1.7610 1.7871 1.7927 1.8139 1.8220 1.8382 1.8817 1.8855 1.8899 1.8969 1.9069 1.9134 1.9146 1.9163 1.9242 1.9289 1.9432 2.0049 2.0126 2.0229 2.0233 2.0289 2.0304 2.0387 2.0437 2.0617 2.0625 2.1308 2.2985 2.2992 2.6255 2.6370 2.6545 2.6693 2.6897 2.6987 2.7441 2.8105 3.2314 3.2681 3.2804 3.3016 3.3599 3.4201 3.4515 3.4551 3.4746 3.7566 3.7731 3.8028 3.9980 4.3614 4.9927 5.3216 5.3304 5.3421 5.3738 5.4039 5.6456 5.9640 6.5055 6.5790 6.7411 6.8813 6.9139 6.9744 7.0248 7.0262 7.0350 7.0704 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8094 -13.6734 -7.4376 -7.2920 -6.2484 -6.0894 -5.2118 -5.1368 -4.2657 -3.9116 -3.4369 -3.4278 -3.1552 -2.9583 -2.8075 -2.7935 -2.7859 -2.7232 -2.5390 -2.5324 -2.4999 -2.4637 -2.2484 -2.2379 -2.1919 -2.1109 -2.0869 -2.0304 -2.0222 -1.9196 -1.9001 -1.8923 -1.8746 -1.8419 -1.6977 -1.6481 -1.6303 -1.6063 -1.5975 -1.5716 -1.5589 -1.5474 -1.5273 -1.4487 -1.4235 -1.3517 -1.3212 -1.3198 -1.3150 -1.3069 -1.2948 -1.2752 -1.2578 -1.2184 -1.2145 -1.2005 -1.1730 -1.1568 -1.1345 -1.1241 -1.1188 -1.1059 -1.0528 -1.0395 -1.0252 -0.9521 -0.8695 -0.8662 -0.8164 -0.7902 -0.7735 -0.7463 -0.7412 -0.7359 -0.7276 -0.7255 -0.7173 -0.7118 -0.6896 -0.6590 -0.5585 -0.5458 -0.5138 -0.5018 -0.4785 -0.4582 -0.4361 -0.4291 -0.3776 -0.3658 -0.3427 -0.3389 -0.3341 -0.3261 -0.3071 -0.2997 -0.2844 -0.2697 -0.2330 -0.1984 -0.1902 -0.1302 -0.0890 -0.0804 -0.0625 -0.0604 -0.0544 -0.0437 -0.0359 -0.0298 -0.0188 -0.0126 0.0093 0.0457 0.0692 0.0829 0.0918 0.1133 0.1168 0.1380 0.1580 0.1682 0.1759 0.1802 0.1833 0.1928 0.2206 0.2326 0.2804 0.2908 0.3063 0.3108 0.3220 0.3273 0.3391 0.3421 0.3670 0.3714 0.3905 0.4744 0.4903 0.4974 0.5140 0.5232 0.5333 0.5395 0.5520 0.5544 0.5646 0.5767 0.5870 0.5923 0.6221 0.6305 0.6893 0.7419 0.7517 0.7675 0.7771 0.7859 0.7931 0.7967 0.8046 0.8081 0.8111 0.8185 0.8334 0.8660 0.9331 0.9417 0.9539 0.9577 0.9935 1.0019 1.0110 1.0223 1.0691 1.0770 1.0872 1.0940 1.1047 1.1292 1.1529 1.1673 1.1751 1.1935 1.2014 1.2234 1.2618 1.2717 1.2952 1.3030 1.3113 1.3240 1.3338 1.3397 1.3466 1.3607 1.3657 1.3729 1.3954 1.4044 1.4231 1.4275 1.4362 1.4438 1.4492 1.4648 1.4717 1.5259 1.5319 1.5472 1.5498 1.5562 1.5609 1.5702 1.5745 1.6015 1.6212 1.6249 1.6498 1.6542 1.6566 1.6635 1.6971 1.7194 1.7242 1.7268 1.7320 1.7355 1.7480 1.7572 1.7606 1.7689 1.7790 1.7811 1.7945 1.8101 1.8177 1.8313 1.8363 1.8425 1.8455 1.8531 1.8569 1.8780 1.8792 1.9081 1.9169 1.9252 1.9258 1.9386 1.9687 2.0138 2.0322 2.0397 2.0751 2.0871 2.1387 2.3131 2.3179 2.3604 2.3664 2.5106 2.5190 2.5675 2.5946 2.6129 2.7849 3.0075 3.5429 3.5960 3.7444 3.7843 3.8084 3.9014 4.0697 4.2356 4.7522 4.8492 4.9329 5.1166 5.1282 5.1597 5.3005 5.3792 5.4625 5.6654 5.8148 6.1568 6.2262 6.3303 6.6815 6.8312 6.8934 6.9275 7.0361 7.1813 7.2933 7.3732 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8093 -13.6740 -7.4370 -7.2948 -6.1759 -5.8018 -4.8987 -4.8324 -4.8215 -4.0130 -3.9996 -3.9602 -3.6514 -3.3367 -3.0728 -2.9222 -2.7833 -2.5558 -2.3295 -2.2741 -2.2620 -2.0285 -2.0074 -2.0061 -1.9965 -1.9522 -1.9249 -1.9000 -1.8649 -1.8492 -1.8366 -1.8181 -1.7845 -1.7458 -1.6142 -1.6088 -1.5847 -1.5778 -1.5449 -1.5440 -1.5276 -1.4757 -1.4645 -1.4522 -1.4349 -1.4304 -1.4103 -1.4003 -1.3740 -1.3683 -1.3569 -1.3488 -1.3109 -1.3081 -1.3047 -1.2983 -1.2576 -1.2294 -1.2244 -1.2022 -1.1508 -1.1426 -1.0161 -1.0121 -0.9864 -0.9794 -0.9567 -0.8995 -0.8873 -0.8571 -0.8437 -0.8292 -0.7884 -0.7766 -0.7610 -0.7397 -0.7307 -0.6950 -0.6662 -0.5613 -0.5472 -0.5445 -0.5394 -0.5357 -0.5236 -0.5128 -0.4618 -0.4529 -0.4365 -0.4318 -0.4298 -0.3711 -0.3504 -0.3497 -0.2568 -0.2208 -0.2170 -0.1629 -0.1448 -0.1302 -0.1163 -0.0891 -0.0821 -0.0759 -0.0564 -0.0535 -0.0387 -0.0197 -0.0106 0.0134 0.0167 0.0231 0.0270 0.0316 0.1130 0.1176 0.1189 0.1386 0.1430 0.1696 0.1750 0.1842 0.1937 0.1984 0.2011 0.2214 0.2285 0.2311 0.2472 0.2558 0.2904 0.2950 0.2997 0.3109 0.3182 0.3493 0.3595 0.3629 0.3718 0.3892 0.4399 0.4671 0.4866 0.4969 0.5059 0.5285 0.5330 0.5574 0.5735 0.5850 0.6000 0.6012 0.6063 0.6132 0.6150 0.6338 0.6619 0.7106 0.7472 0.7484 0.7951 0.8029 0.8084 0.8265 0.8306 0.8378 0.8450 0.8478 0.8592 0.8638 0.8682 0.9028 0.9312 0.9492 0.9654 0.9738 1.0094 1.0242 1.0281 1.0301 1.0373 1.1066 1.1091 1.1242 1.1279 1.1311 1.1625 1.1937 1.2004 1.2058 1.2410 1.2478 1.2521 1.2554 1.2669 1.2730 1.2773 1.2797 1.3116 1.3245 1.3409 1.3667 1.3756 1.4247 1.4289 1.4378 1.4415 1.4467 1.4571 1.4845 1.4951 1.5040 1.5076 1.5106 1.5267 1.5363 1.5464 1.5541 1.5775 1.5875 1.6136 1.6382 1.6585 1.6718 1.6905 1.6974 1.7377 1.7611 1.7620 1.7762 1.7849 1.7965 1.8001 1.8028 1.8196 1.8278 1.8294 1.8345 1.8416 1.8481 1.8671 1.8814 1.8963 1.9002 1.9103 1.9140 1.9186 1.9192 1.9271 1.9320 1.9350 1.9390 1.9483 1.9515 1.9629 1.9830 2.0204 2.0242 2.0322 2.0982 2.5202 2.5687 2.6268 2.6381 2.7555 3.0778 3.2904 3.3323 3.7310 3.7334 3.9603 4.0356 4.0500 4.0775 4.3206 4.3525 4.4210 4.4463 4.4566 4.6073 4.6120 4.6825 5.2791 5.5055 5.6190 5.6625 5.6846 5.6970 5.7939 6.0470 6.0960 6.1137 6.2736 6.4208 6.5184 6.6017 6.6624 6.7193 6.9575 6.9820 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8093 -13.6740 -7.4371 -7.2934 -6.2408 -6.0877 -5.2123 -5.1393 -4.2688 -3.9147 -3.4353 -3.4258 -3.1643 -2.9441 -2.8063 -2.7939 -2.7837 -2.7299 -2.5392 -2.5319 -2.5021 -2.4598 -2.2483 -2.2384 -2.1901 -2.1082 -2.0903 -2.0340 -2.0218 -1.9201 -1.9035 -1.8909 -1.8756 -1.8372 -1.6960 -1.6489 -1.6290 -1.6065 -1.5979 -1.5689 -1.5613 -1.5480 -1.5289 -1.4451 -1.4275 -1.3539 -1.3223 -1.3192 -1.3148 -1.3085 -1.2911 -1.2746 -1.2573 -1.2182 -1.2126 -1.2037 -1.1716 -1.1581 -1.1357 -1.1256 -1.1147 -1.1050 -1.0538 -1.0382 -1.0270 -0.9518 -0.8723 -0.8603 -0.8166 -0.7909 -0.7767 -0.7514 -0.7413 -0.7370 -0.7294 -0.7252 -0.7143 -0.7086 -0.6964 -0.6545 -0.5575 -0.5439 -0.5121 -0.5049 -0.4789 -0.4581 -0.4343 -0.4306 -0.3779 -0.3657 -0.3420 -0.3367 -0.3362 -0.3264 -0.3059 -0.3005 -0.2867 -0.2663 -0.2357 -0.1969 -0.1893 -0.1279 -0.0922 -0.0798 -0.0651 -0.0608 -0.0548 -0.0443 -0.0358 -0.0315 -0.0178 -0.0129 0.0198 0.0390 0.0640 0.0869 0.0936 0.1150 0.1168 0.1349 0.1623 0.1677 0.1755 0.1799 0.1827 0.1891 0.2193 0.2339 0.2760 0.2917 0.3029 0.3096 0.3225 0.3274 0.3389 0.3430 0.3690 0.3766 0.3908 0.4701 0.4901 0.5017 0.5156 0.5223 0.5346 0.5383 0.5507 0.5550 0.5645 0.5784 0.5860 0.5905 0.6232 0.6319 0.6872 0.7407 0.7590 0.7663 0.7753 0.7848 0.7938 0.7956 0.8057 0.8071 0.8107 0.8203 0.8313 0.8623 0.9322 0.9398 0.9515 0.9583 0.9896 0.9987 1.0059 1.0323 1.0684 1.0773 1.0905 1.0940 1.1056 1.1286 1.1559 1.1682 1.1730 1.1925 1.2037 1.2200 1.2609 1.2716 1.2958 1.3056 1.3115 1.3215 1.3346 1.3420 1.3462 1.3592 1.3652 1.3742 1.3891 1.4039 1.4241 1.4315 1.4365 1.4441 1.4489 1.4636 1.4710 1.5253 1.5321 1.5423 1.5513 1.5563 1.5609 1.5678 1.5748 1.6014 1.6223 1.6312 1.6479 1.6548 1.6569 1.6665 1.6960 1.7191 1.7225 1.7267 1.7313 1.7367 1.7483 1.7558 1.7607 1.7682 1.7782 1.7812 1.7969 1.8105 1.8189 1.8324 1.8359 1.8428 1.8450 1.8530 1.8567 1.8754 1.8792 1.9070 1.9179 1.9249 1.9261 1.9394 1.9678 2.0103 2.0311 2.0418 2.0761 2.0871 2.1392 2.3111 2.3209 2.3608 2.3658 2.5065 2.5227 2.5483 2.5985 2.6196 2.7943 3.0068 3.5527 3.5855 3.7482 3.7817 3.8058 3.8718 4.0797 4.2451 4.7728 4.8329 4.9369 5.1179 5.1255 5.1586 5.2550 5.3985 5.4839 5.6338 5.8410 6.1235 6.2288 6.3134 6.6895 6.8213 6.8925 6.9324 7.0553 7.1985 7.3012 7.3646 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8093 -13.6739 -7.4370 -7.2945 -6.1766 -5.8007 -4.8972 -4.8366 -4.8193 -4.0251 -3.9924 -3.9583 -3.6473 -3.3315 -3.0928 -2.9143 -2.7694 -2.5622 -2.3303 -2.2725 -2.2664 -2.0289 -2.0065 -2.0053 -1.9955 -1.9553 -1.9188 -1.9017 -1.8652 -1.8542 -1.8333 -1.8184 -1.7845 -1.7439 -1.6126 -1.6089 -1.5925 -1.5740 -1.5486 -1.5420 -1.5268 -1.4781 -1.4660 -1.4409 -1.4363 -1.4325 -1.4192 -1.3938 -1.3762 -1.3723 -1.3568 -1.3378 -1.3127 -1.3076 -1.3048 -1.2977 -1.2573 -1.2329 -1.2203 -1.2049 -1.1495 -1.1474 -1.0182 -1.0143 -0.9869 -0.9840 -0.9556 -0.8975 -0.8823 -0.8612 -0.8387 -0.8279 -0.8089 -0.7655 -0.7591 -0.7344 -0.7138 -0.6946 -0.6777 -0.5599 -0.5543 -0.5482 -0.5403 -0.5312 -0.5213 -0.5153 -0.4638 -0.4448 -0.4401 -0.4331 -0.4314 -0.3708 -0.3502 -0.3488 -0.2583 -0.2211 -0.2154 -0.1646 -0.1457 -0.1258 -0.1183 -0.0919 -0.0826 -0.0733 -0.0594 -0.0482 -0.0394 -0.0236 -0.0066 0.0132 0.0143 0.0252 0.0305 0.0323 0.1025 0.1086 0.1269 0.1313 0.1509 0.1602 0.1636 0.1722 0.1898 0.1986 0.2043 0.2167 0.2288 0.2435 0.2494 0.2718 0.2880 0.3027 0.3037 0.3067 0.3462 0.3528 0.3579 0.3621 0.3717 0.3857 0.4402 0.4761 0.4898 0.4970 0.5051 0.5259 0.5334 0.5577 0.5659 0.5973 0.6001 0.6018 0.6061 0.6090 0.6154 0.6321 0.6579 0.6939 0.7330 0.7597 0.7886 0.8020 0.8043 0.8258 0.8364 0.8383 0.8471 0.8521 0.8586 0.8650 0.8892 0.9087 0.9302 0.9490 0.9592 0.9829 1.0054 1.0185 1.0238 1.0271 1.0479 1.1030 1.1110 1.1161 1.1240 1.1429 1.1591 1.1887 1.1969 1.2111 1.2302 1.2516 1.2529 1.2564 1.2651 1.2701 1.2759 1.2819 1.3119 1.3224 1.3320 1.3685 1.3757 1.4254 1.4281 1.4370 1.4429 1.4495 1.4629 1.4815 1.4990 1.5031 1.5063 1.5144 1.5245 1.5374 1.5479 1.5562 1.5691 1.5790 1.6112 1.6421 1.6668 1.6751 1.6886 1.7035 1.7372 1.7506 1.7612 1.7771 1.7858 1.7936 1.8007 1.8054 1.8209 1.8260 1.8303 1.8364 1.8420 1.8478 1.8623 1.8875 1.8976 1.8987 1.9094 1.9143 1.9177 1.9207 1.9274 1.9296 1.9382 1.9396 1.9502 1.9546 1.9570 1.9820 2.0152 2.0312 2.0361 2.0851 2.5117 2.5913 2.6199 2.6311 2.7654 3.0565 3.2825 3.3244 3.7271 3.7417 3.9445 4.0440 4.0723 4.1104 4.3125 4.3432 4.3858 4.4525 4.4774 4.5911 4.6105 4.6916 5.2722 5.5868 5.6381 5.6637 5.6861 5.6938 5.8006 6.0625 6.0943 6.1164 6.2084 6.4213 6.5015 6.5960 6.6157 6.6739 6.9648 6.9993 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.8022 -13.6693 -7.4310 -7.2879 -6.5841 -6.1731 -5.5780 -4.2432 -3.7024 -3.6927 -3.6826 -3.6776 -3.0892 -2.9073 -2.8994 -2.8921 -2.8086 -2.6105 -2.0923 -2.0835 -2.0671 -2.0608 -1.9589 -1.9101 -1.9057 -1.9030 -1.8988 -1.8976 -1.8765 -1.8520 -1.8506 -1.8349 -1.8341 -1.8002 -1.3749 -1.3549 -1.2674 -1.2105 -1.1793 -1.1632 -1.1611 -1.1432 -1.1431 -1.0533 -1.0442 -1.0410 -1.0041 -0.8700 -0.8634 -0.8522 -0.8426 -0.8057 -0.7779 -0.7735 -0.7561 -0.6975 -0.6754 -0.5466 -0.5399 -0.5181 -0.5101 -0.4167 -0.3304 -0.3289 -0.3264 -0.3195 -0.2407 -0.2380 -0.2364 -0.2280 -0.2143 -0.2121 -0.2055 -0.2044 -0.1980 -0.1902 -0.1704 -0.1381 -0.1280 -0.1031 -0.0875 -0.0846 -0.0842 -0.0677 -0.0167 -0.0163 -0.0159 -0.0150 0.0991 0.1140 0.1195 0.1289 0.1405 0.1475 0.1498 0.1546 0.1587 0.3201 0.3217 0.3506 0.3523 0.3939 0.4004 0.4135 0.4486 0.4731 0.4873 0.4965 0.5130 0.5229 0.5287 0.5339 0.5471 0.5782 0.6237 0.6393 0.6470 0.6495 0.6610 0.6707 0.7204 0.7528 0.7573 0.7603 0.7696 0.7765 0.7859 0.8185 0.8229 0.8267 0.8455 0.9316 0.9528 0.9742 0.9810 0.9883 0.9895 0.9927 1.0061 1.0907 1.0953 1.1647 1.2000 1.2501 1.2925 1.3213 1.3333 1.3470 1.3583 1.3590 1.3593 1.3597 1.3603 1.3698 1.3916 1.4106 1.4226 1.4235 1.4289 1.4404 1.4417 1.4576 1.4823 1.5126 1.5226 1.5266 1.5326 1.5418 1.5454 1.5599 1.5835 1.6064 1.6119 1.6403 1.6427 1.6618 1.6627 1.6639 1.6683 1.6714 1.7021 1.7150 1.7219 1.7343 1.7576 1.7654 1.7710 1.7747 1.7754 1.7798 1.7933 1.8157 1.8329 1.8468 1.8579 1.8646 1.8718 1.8789 1.9102 1.9302 1.9467 1.9694 1.9807 2.0113 2.0183 2.0580 2.1027 2.1156 2.1265 2.1274 2.1304 2.1337 2.1383 2.1391 2.1522 2.1527 2.1694 2.2094 2.2144 2.2247 2.2699 2.3006 2.3288 2.4141 2.4581 2.4671 2.4809 2.5098 2.5112 2.5131 2.5197 2.5297 2.5384 2.5426 2.5480 2.5503 2.5565 2.5657 2.5679 2.5906 2.5917 2.6443 2.6604 2.6623 2.6701 2.6740 2.6782 2.7016 2.7663 2.7930 2.7947 2.7962 2.8140 2.8189 2.8248 2.8252 2.8283 2.8387 2.9528 2.9991 3.0182 3.0359 3.1077 3.1359 3.2026 3.2173 3.2256 3.2580 3.4560 3.6777 3.6886 3.7045 3.7605 3.9171 3.9209 3.9307 3.9386 4.1871 4.2037 4.2294 4.3147 4.4236 4.9979 5.3547 5.3635 5.5732 5.6238 5.6456 5.8508 5.9782 6.4861 6.6833 6.8413 6.9649 6.9991 7.0152 7.0997 7.1710 7.1876 7.2243 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.8021 -13.6694 -7.4309 -7.2897 -6.2749 -6.1132 -5.2570 -5.1806 -4.2984 -3.9367 -3.4272 -3.4201 -3.1277 -2.9038 -2.7285 -2.7129 -2.7109 -2.6435 -2.4310 -2.3237 -2.3163 -2.2970 -1.9306 -1.9244 -1.9035 -1.8796 -1.8590 -1.7583 -1.7016 -1.6620 -1.6584 -1.6470 -1.5075 -1.4886 -1.3333 -1.2225 -1.2095 -1.2029 -1.1921 -1.1714 -1.0907 -1.0723 -1.0537 -1.0504 -1.0459 -1.0272 -0.9875 -0.8761 -0.8525 -0.8018 -0.7922 -0.7754 -0.7614 -0.7567 -0.7520 -0.7441 -0.7355 -0.7154 -0.6847 -0.6796 -0.6660 -0.6415 -0.5971 -0.5800 -0.4773 -0.4528 -0.3598 -0.3360 -0.3312 -0.3188 -0.3025 -0.2664 -0.2577 -0.2454 -0.2272 -0.2154 -0.2068 -0.2038 -0.1721 -0.1016 -0.0015 0.0246 0.0357 0.0563 0.0631 0.0686 0.0834 0.1041 0.1393 0.1503 0.1553 0.1737 0.1873 0.1919 0.1975 0.2039 0.2848 0.2916 0.3170 0.3406 0.4390 0.4578 0.4680 0.4733 0.4820 0.4899 0.5050 0.5131 0.5299 0.5354 0.5431 0.5472 0.5721 0.6185 0.6379 0.6511 0.6565 0.6631 0.7079 0.7151 0.7449 0.7491 0.7519 0.7596 0.7868 0.8027 0.8140 0.8320 0.8355 0.8539 0.9313 0.9442 0.9534 0.9715 0.9757 0.9887 1.0013 1.0282 1.0918 1.0975 1.1029 1.1228 1.1374 1.1489 1.1631 1.1642 1.1841 1.1885 1.1994 1.2064 1.2214 1.2367 1.2566 1.2724 1.2829 1.3382 1.3560 1.3644 1.3701 1.3782 1.3949 1.4186 1.4223 1.4294 1.4435 1.4542 1.4992 1.5178 1.5358 1.5499 1.5605 1.5672 1.5825 1.5924 1.6220 1.6322 1.6585 1.6992 1.7105 1.7189 1.7238 1.7432 1.7679 1.7951 1.8169 1.8203 1.8324 1.8574 1.8621 1.8808 1.8892 1.9155 1.9315 1.9589 1.9725 2.0066 2.0112 2.0130 2.0198 2.0486 2.0579 2.0705 2.0836 2.1105 2.1147 2.1330 2.1419 2.1555 2.1796 2.1827 2.1989 2.2033 2.2077 2.2173 2.2221 2.2244 2.2414 2.2642 2.2978 2.3205 2.3511 2.3567 2.3623 2.3687 2.3801 2.3945 2.4018 2.4119 2.4200 2.4261 2.4310 2.4424 2.4532 2.4568 2.4697 2.4882 2.5170 2.5240 2.5352 2.5577 2.5705 2.5805 2.5822 2.5921 2.5988 2.6061 2.6135 2.6343 2.6390 2.6753 2.6796 2.6857 2.7021 2.7567 2.8000 2.8215 2.8268 2.8726 2.9198 2.9259 2.9405 2.9555 2.9589 3.0475 3.0637 3.0805 3.1242 3.1712 3.2826 3.4715 3.8133 3.8790 3.9872 4.1229 4.1355 4.1811 4.3443 4.6061 4.9337 5.0199 5.0821 5.3723 5.4256 5.4521 5.4655 5.5713 5.6240 5.8387 6.0391 6.2088 6.3298 6.3547 6.8200 6.8937 6.9783 7.0066 7.1523 7.2874 7.3455 7.3661 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.8020 -13.6700 -7.4303 -7.2926 -6.1771 -5.8478 -4.9392 -4.8708 -4.8592 -4.0293 -4.0166 -3.9701 -3.6618 -3.2860 -3.0110 -2.8720 -2.6954 -2.3758 -2.2075 -2.1036 -2.0905 -1.7099 -1.6877 -1.6837 -1.6767 -1.6661 -1.6207 -1.6040 -1.6003 -1.5755 -1.5633 -1.5104 -1.4818 -1.4517 -1.2031 -1.1972 -1.1908 -1.1770 -1.1604 -1.1575 -1.1042 -1.0816 -1.0426 -1.0097 -0.9975 -0.9908 -0.9715 -0.9594 -0.9429 -0.9362 -0.9294 -0.9027 -0.8283 -0.8268 -0.8001 -0.7822 -0.7617 -0.7529 -0.7393 -0.6887 -0.6587 -0.6219 -0.6173 -0.6137 -0.5746 -0.5695 -0.5331 -0.4873 -0.4297 -0.4257 -0.3068 -0.3013 -0.2856 -0.2643 -0.2582 -0.2329 -0.2139 -0.2098 -0.1574 -0.1352 -0.1091 -0.0667 -0.0616 -0.0523 -0.0207 0.0133 0.0834 0.0902 0.1443 0.1498 0.1756 0.1805 0.2273 0.2277 0.2984 0.3384 0.3715 0.3760 0.3827 0.4025 0.4139 0.4177 0.4316 0.4424 0.4618 0.5188 0.5230 0.5243 0.5314 0.5500 0.5554 0.5599 0.5654 0.5758 0.6140 0.6211 0.6653 0.7406 0.7490 0.7651 0.7720 0.8008 0.8138 0.8211 0.8281 0.8408 0.8447 0.8485 0.8583 0.8697 0.9263 0.9313 0.9542 0.9667 0.9703 0.9901 0.9985 1.0018 1.0038 1.0274 1.0306 1.0911 1.1194 1.1306 1.1345 1.1423 1.1544 1.1616 1.1726 1.1767 1.1790 1.2056 1.2140 1.2581 1.2639 1.2679 1.2826 1.2946 1.3792 1.3871 1.4131 1.4229 1.4364 1.4666 1.4719 1.4735 1.4810 1.4891 1.4930 1.5199 1.5205 1.5759 1.5822 1.5916 1.5976 1.6110 1.6341 1.6633 1.6722 1.6756 1.6788 1.7303 1.7344 1.7362 1.7425 1.7617 1.7679 1.8272 1.8669 1.8763 1.8822 1.8900 1.8998 1.9259 1.9289 1.9321 1.9491 1.9573 1.9596 1.9814 1.9956 2.0223 2.0495 2.0642 2.0658 2.0924 2.1061 2.1176 2.1501 2.1583 2.1686 2.1706 2.1763 2.1816 2.2050 2.2130 2.2235 2.2249 2.2492 2.2618 2.2759 2.3102 2.3160 2.3337 2.3772 2.3995 2.4170 2.4395 2.4619 2.4875 2.4926 2.5037 2.5139 2.5195 2.5281 2.5425 2.5448 2.5477 2.5514 2.5619 2.5823 2.6174 2.6335 2.6483 2.6515 2.6620 2.6688 2.6700 2.6796 2.6875 2.6921 2.7009 2.7125 2.7183 2.7311 2.7502 2.7539 2.7980 2.8075 2.8261 3.0342 3.0565 3.1467 3.1663 3.1932 3.4521 3.7329 3.7718 4.1814 4.1914 4.2514 4.3263 4.4442 4.4649 4.6093 4.6675 4.6774 4.6942 4.7060 4.8576 4.8749 4.9043 5.3454 5.6418 5.7726 5.8972 5.9244 5.9346 5.9908 6.1654 6.3468 6.3649 6.3706 6.4687 6.6300 6.6885 6.8093 6.8817 7.1378 7.1779 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.8021 -13.6700 -7.4303 -7.2911 -6.2686 -6.1096 -5.2575 -5.1833 -4.3017 -3.9399 -3.4257 -3.4180 -3.1389 -2.8862 -2.7264 -2.7121 -2.7102 -2.6520 -2.4306 -2.3224 -2.3167 -2.2962 -1.9305 -1.9245 -1.9002 -1.8816 -1.8628 -1.7625 -1.7021 -1.6631 -1.6554 -1.6451 -1.5065 -1.4888 -1.3317 -1.2248 -1.2079 -1.2031 -1.1904 -1.1732 -1.0909 -1.0753 -1.0539 -1.0502 -1.0415 -1.0293 -0.9872 -0.8747 -0.8533 -0.8020 -0.7913 -0.7751 -0.7628 -0.7545 -0.7519 -0.7415 -0.7330 -0.7230 -0.6826 -0.6809 -0.6634 -0.6441 -0.6029 -0.5799 -0.4776 -0.4530 -0.3599 -0.3368 -0.3331 -0.3196 -0.3020 -0.2653 -0.2562 -0.2461 -0.2286 -0.2154 -0.2075 -0.2041 -0.1703 -0.1003 -0.0001 0.0279 0.0314 0.0576 0.0636 0.0685 0.0813 0.1052 0.1392 0.1504 0.1562 0.1736 0.1874 0.1903 0.1986 0.2045 0.2839 0.2934 0.3145 0.3436 0.4405 0.4578 0.4691 0.4726 0.4836 0.4899 0.5012 0.5095 0.5311 0.5322 0.5421 0.5488 0.5823 0.6104 0.6377 0.6555 0.6587 0.6633 0.7063 0.7140 0.7447 0.7499 0.7509 0.7600 0.7853 0.8013 0.8121 0.8312 0.8361 0.8513 0.9318 0.9442 0.9524 0.9716 0.9738 0.9897 1.0070 1.0283 1.0890 1.0973 1.1039 1.1246 1.1362 1.1518 1.1621 1.1654 1.1869 1.1917 1.1931 1.2059 1.2199 1.2332 1.2583 1.2720 1.2851 1.3422 1.3504 1.3666 1.3671 1.3799 1.3962 1.4157 1.4221 1.4242 1.4450 1.4507 1.4975 1.5149 1.5348 1.5478 1.5600 1.5678 1.5782 1.6003 1.6224 1.6331 1.6577 1.6981 1.7087 1.7183 1.7255 1.7406 1.7734 1.7955 1.8169 1.8173 1.8348 1.8473 1.8683 1.8804 1.8918 1.9142 1.9349 1.9575 1.9719 2.0024 2.0114 2.0124 2.0211 2.0439 2.0597 2.0714 2.0885 2.1100 2.1145 2.1332 2.1406 2.1542 2.1796 2.1892 2.1975 2.2016 2.2067 2.2160 2.2217 2.2238 2.2439 2.2669 2.2951 2.3260 2.3519 2.3551 2.3626 2.3686 2.3814 2.3937 2.3987 2.4109 2.4206 2.4245 2.4337 2.4442 2.4485 2.4573 2.4720 2.4888 2.5132 2.5219 2.5408 2.5582 2.5698 2.5810 2.5824 2.5917 2.5980 2.6071 2.6124 2.6330 2.6390 2.6750 2.6798 2.6873 2.7029 2.7465 2.8060 2.8203 2.8287 2.8726 2.9161 2.9275 2.9412 2.9532 2.9616 3.0413 3.0620 3.0766 3.1265 3.1767 3.2903 3.4719 3.8228 3.8694 3.9841 4.0959 4.1425 4.1792 4.3555 4.6105 4.9614 5.0137 5.0657 5.3693 5.3940 5.4522 5.4685 5.5725 5.6645 5.7976 6.0581 6.1896 6.3075 6.3558 6.8327 6.8793 6.9672 7.0257 7.1642 7.2682 7.3615 7.4012 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.8020 -13.6699 -7.4303 -7.2923 -6.1779 -5.8468 -4.9380 -4.8741 -4.8576 -4.0405 -4.0098 -3.9684 -3.6580 -3.2806 -3.0347 -2.8634 -2.6761 -2.3847 -2.2105 -2.1020 -2.0949 -1.7027 -1.6880 -1.6855 -1.6758 -1.6660 -1.6186 -1.6059 -1.6026 -1.5742 -1.5700 -1.5079 -1.4818 -1.4511 -1.2067 -1.1949 -1.1891 -1.1774 -1.1633 -1.1577 -1.0912 -1.0683 -1.0493 -1.0141 -0.9982 -0.9892 -0.9789 -0.9594 -0.9451 -0.9370 -0.9238 -0.9021 -0.8300 -0.8268 -0.8039 -0.7918 -0.7613 -0.7524 -0.7347 -0.6926 -0.6570 -0.6203 -0.6178 -0.6130 -0.5750 -0.5680 -0.5266 -0.4874 -0.4396 -0.4203 -0.3141 -0.3075 -0.2838 -0.2635 -0.2578 -0.2227 -0.2130 -0.2075 -0.1577 -0.1358 -0.1034 -0.0724 -0.0600 -0.0476 -0.0247 0.0046 0.0827 0.0900 0.1439 0.1479 0.1764 0.1797 0.2280 0.2285 0.3008 0.3389 0.3655 0.3825 0.3842 0.4057 0.4137 0.4177 0.4337 0.4402 0.4602 0.5115 0.5239 0.5327 0.5343 0.5495 0.5553 0.5582 0.5700 0.5737 0.6017 0.6323 0.6603 0.7295 0.7524 0.7619 0.7750 0.7854 0.8038 0.8130 0.8332 0.8393 0.8437 0.8566 0.8656 0.8987 0.9250 0.9496 0.9613 0.9665 0.9733 0.9896 0.9985 1.0000 1.0023 1.0242 1.0369 1.0760 1.1191 1.1275 1.1352 1.1414 1.1505 1.1580 1.1757 1.1786 1.1852 1.2001 1.2204 1.2483 1.2636 1.2668 1.2787 1.2998 1.3696 1.3959 1.4188 1.4223 1.4348 1.4599 1.4675 1.4737 1.4804 1.4842 1.5164 1.5194 1.5263 1.5664 1.5844 1.5943 1.5987 1.6125 1.6390 1.6579 1.6670 1.6734 1.6796 1.7162 1.7331 1.7427 1.7532 1.7611 1.7652 1.8218 1.8609 1.8741 1.8874 1.8926 1.8988 1.9153 1.9320 1.9351 1.9456 1.9499 1.9725 1.9818 1.9883 2.0275 2.0492 2.0582 2.0683 2.0947 2.1102 2.1283 2.1396 2.1613 2.1649 2.1701 2.1769 2.1820 2.1936 2.2142 2.2241 2.2346 2.2449 2.2624 2.2733 2.3104 2.3168 2.3337 2.3896 2.3962 2.4170 2.4297 2.4673 2.4812 2.4945 2.5072 2.5156 2.5176 2.5297 2.5410 2.5433 2.5461 2.5531 2.5638 2.5798 2.6275 2.6333 2.6439 2.6521 2.6584 2.6689 2.6723 2.6779 2.6864 2.6937 2.7006 2.7105 2.7251 2.7281 2.7466 2.7615 2.7966 2.8065 2.8141 3.0297 3.0599 3.1584 3.1672 3.1952 3.4299 3.7256 3.7656 4.1787 4.1967 4.2414 4.3769 4.4508 4.4603 4.5947 4.6507 4.6719 4.6938 4.7154 4.8338 4.8785 4.9304 5.3375 5.7255 5.7887 5.8973 5.9192 5.9279 6.0045 6.1899 6.2966 6.3590 6.3681 6.4847 6.5533 6.6736 6.8037 6.8296 7.1341 7.1722 the Fermi energy is 2.4771 ev ! total energy = -4875.90985517 Ry Harris-Foulkes estimate = -4875.90985517 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70773.14830416 Ry hartree contribution = 35926.22743526 Ry xc contribution = -2022.12328590 Ry ewald contribution = 31995.44695886 Ry Dispersion Correction = -2.25104690 Ry smearing contrib. (-TS) = -0.06161234 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell convergence has been achieved in 66 iterations negative rho (up, down): 6.331E-04 4.945E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00002849 0.00040646 0.00783762 atom 2 type 1 force = -0.00025529 -0.00008403 0.00771063 atom 3 type 1 force = -0.00013338 0.00008779 0.00621367 atom 4 type 1 force = 0.00021482 0.00011178 0.00743054 atom 5 type 1 force = 0.00271548 0.00141175 -0.01327302 atom 6 type 1 force = 0.00224507 0.00201961 -0.01340062 atom 7 type 1 force = -0.00024831 -0.00089205 -0.00084579 atom 8 type 1 force = -0.00108865 0.00038280 -0.00184035 atom 9 type 1 force = 0.00038590 0.00156540 -0.00292941 atom 10 type 1 force = -0.00182109 -0.00325880 -0.00113625 atom 11 type 1 force = -0.00310414 -0.00119747 -0.00062486 atom 12 type 1 force = -0.00115820 0.00137197 -0.00147296 atom 13 type 1 force = -0.00005809 -0.00016836 0.00784804 atom 14 type 1 force = 0.00026770 0.00001089 0.00783642 atom 15 type 1 force = -0.00003050 0.00002910 0.00644495 atom 16 type 1 force = 0.00024994 0.00003051 0.00621172 atom 17 type 1 force = 0.00130481 0.00162560 -0.01358421 atom 18 type 1 force = 0.00158770 0.00150166 -0.01359757 atom 19 type 1 force = 0.00043520 0.00260407 0.00231991 atom 20 type 1 force = -0.00077173 -0.00160705 -0.00130190 atom 21 type 1 force = 0.00084070 0.00092470 -0.00047151 atom 22 type 1 force = -0.00020175 -0.00323790 -0.00061647 atom 23 type 1 force = -0.00262677 -0.00042278 -0.00032447 atom 24 type 1 force = -0.00174501 0.00073316 -0.00287054 atom 25 type 1 force = 0.00003003 -0.00017020 0.00782368 atom 26 type 1 force = 0.00045523 -0.00003400 0.00776441 atom 27 type 1 force = 0.00024574 0.00023634 0.00607442 atom 28 type 1 force = -0.00007459 0.00008373 0.00617115 atom 29 type 1 force = 0.00192477 0.00282389 -0.01362594 atom 30 type 1 force = 0.00083696 0.00332455 -0.01365491 atom 31 type 1 force = -0.00306439 -0.00404388 -0.00062580 atom 32 type 1 force = 0.00082215 -0.00154178 0.00241658 atom 33 type 1 force = -0.00025373 0.00155688 -0.00176979 atom 34 type 1 force = -0.00045293 -0.00070330 0.00009679 atom 35 type 1 force = 0.00034812 -0.00038737 -0.00018264 atom 36 type 1 force = -0.00052616 -0.00243640 -0.00142849 atom 37 type 1 force = 0.00001197 0.00034068 0.00776565 atom 38 type 1 force = -0.00014739 0.00000912 0.00783990 atom 39 type 1 force = 0.00009787 -0.00004266 0.00612230 atom 40 type 1 force = -0.00014398 0.00002505 0.00635440 atom 41 type 1 force = 0.00137944 0.00168451 -0.01389354 atom 42 type 1 force = 0.00125114 0.00184893 -0.01355905 atom 43 type 1 force = 0.00010476 0.00011246 -0.00020616 atom 44 type 1 force = 0.00168093 0.00011204 -0.00066016 atom 45 type 1 force = -0.00174179 -0.00068145 0.00105273 atom 46 type 1 force = 0.00218787 0.00157603 0.00119061 atom 47 type 1 force = 0.00255221 -0.00227428 0.00016524 atom 48 type 1 force = 0.00206475 0.00183364 -0.00239150 atom 49 type 2 force = 0.01067133 0.00871332 0.00550558 atom 50 type 2 force = -0.00478542 -0.00200779 -0.00025134 atom 51 type 3 force = 0.00127783 0.00016656 0.00062710 atom 52 type 3 force = -0.00909035 -0.00801953 0.00302903 atom 53 type 3 force = -0.00195907 -0.00256003 0.00041289 atom 54 type 3 force = -0.00267922 -0.00349392 0.00027324 Total force = 0.025008 Total SCF correction = 0.000106 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.331E-04 4.945E-04 total stress (Ry/bohr**3) (kbar) P= -27.46 -0.00024558 0.00000264 -0.00001697 -36.13 0.39 -2.50 0.00000264 -0.00024793 -0.00001781 0.39 -36.47 -2.62 -0.00001697 -0.00001781 -0.00006641 -2.50 -2.62 -9.77 number of scf cycles = 28 number of bfgs steps = 27 energy old = -4875.9087700886 Ry energy new = -4875.9098551722 Ry CASE: energy _new < energy _old new trust radius = 0.1549469503 bohr new conv_thr = 0.0000000011 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.779146294 3.542860021 5.210168507 Ni 3.532868047 1.781491907 5.212972261 Ni 3.530796278 3.538927248 6.938983006 Ni 1.803324398 1.800064369 6.939387800 Ni 1.776851977 3.592433895 8.609274053 Ni 3.519797199 1.743400335 8.719124889 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.771379940 7.055051514 5.208689191 Ni 3.525908016 5.294985203 5.213084165 Ni 3.526080498 7.088868284 6.935834689 Ni 1.785265613 5.321827996 6.931333089 Ni 1.762855855 7.058854690 8.612970535 Ni 3.567324726 5.322068159 8.619966821 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.292768112 3.547412945 5.214910830 Ni 7.046932334 1.779561709 5.204715268 Ni 7.082320817 3.543846385 6.911377971 Ni 5.290052975 1.790575380 6.918537485 Ni 5.341331954 3.588542395 8.514254095 Ni 7.062173839 1.813775086 8.609749126 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.286261815 7.058306176 5.208723780 Ni 7.047707318 5.297344477 5.215660444 Ni 7.062254603 7.078988111 6.921945613 Ni 5.279212096 5.323402501 6.903289497 Ni 5.312493354 7.076823145 8.585296441 Ni 7.032661631 5.314872561 8.601368193 N 3.943959834 2.362498001 10.588859236 N 2.942637193 3.141042410 11.275744387 H 4.709716871 3.049193198 10.378052548 H 4.393656035 1.640591252 11.169219919 H 3.219779930 3.338298283 12.244665762 H 2.061597104 2.627461068 11.245228155 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001068 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001063 negative rho (up, down): 7.826E-04 5.000E-04 total cpu time spent up to now is 16768.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 3.374E-03 3.083E-03 total cpu time spent up to now is 16792.1 secs total energy = -4875.91024172 Ry Harris-Foulkes estimate = -4875.91146175 Ry estimated scf accuracy < 0.00696023 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 6.7 negative rho (up, down): 2.758E-03 2.483E-03 total cpu time spent up to now is 16806.6 secs total energy = -4875.90263401 Ry Harris-Foulkes estimate = -4875.91792589 Ry estimated scf accuracy < 1.39925548 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.62 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 9.0 negative rho (up, down): 2.342E-03 2.084E-03 total cpu time spent up to now is 16822.1 secs total energy = -4875.90860966 Ry Harris-Foulkes estimate = -4875.91268747 Ry estimated scf accuracy < 0.28342849 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.9 negative rho (up, down): 2.054E-03 1.811E-03 total cpu time spent up to now is 16831.0 secs total energy = -4875.91004624 Ry Harris-Foulkes estimate = -4875.91151482 Ry estimated scf accuracy < 0.05375767 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.0 negative rho (up, down): 1.563E-03 1.355E-03 total cpu time spent up to now is 16838.1 secs total energy = -4875.91055594 Ry Harris-Foulkes estimate = -4875.91110307 Ry estimated scf accuracy < 0.00895323 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 2.0 negative rho (up, down): 1.264E-03 1.087E-03 total cpu time spent up to now is 16846.0 secs total energy = -4875.91013715 Ry Harris-Foulkes estimate = -4875.91166937 Ry estimated scf accuracy < 0.02905984 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.1 negative rho (up, down): 1.098E-03 9.269E-04 total cpu time spent up to now is 16858.6 secs total energy = -4875.91087933 Ry Harris-Foulkes estimate = -4875.91104959 Ry estimated scf accuracy < 0.00265170 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.37E-07, avg # of iterations = 1.0 negative rho (up, down): 9.670E-04 8.053E-04 total cpu time spent up to now is 16865.8 secs total energy = -4875.91099576 Ry Harris-Foulkes estimate = -4875.91103144 Ry estimated scf accuracy < 0.00087597 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 negative rho (up, down): 8.721E-04 7.178E-04 total cpu time spent up to now is 16872.9 secs total energy = -4875.91099697 Ry Harris-Foulkes estimate = -4875.91109378 Ry estimated scf accuracy < 0.00200389 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 negative rho (up, down): 8.069E-04 6.536E-04 total cpu time spent up to now is 16880.2 secs total energy = -4875.91105195 Ry Harris-Foulkes estimate = -4875.91106592 Ry estimated scf accuracy < 0.00021424 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 1.4 negative rho (up, down): 7.572E-04 6.077E-04 total cpu time spent up to now is 16887.7 secs total energy = -4875.91105552 Ry Harris-Foulkes estimate = -4875.91108346 Ry estimated scf accuracy < 0.00049343 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 2.0 negative rho (up, down): 7.209E-04 5.748E-04 total cpu time spent up to now is 16895.6 secs total energy = -4875.91104272 Ry Harris-Foulkes estimate = -4875.91110481 Ry estimated scf accuracy < 0.00499755 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.953E-04 5.524E-04 total cpu time spent up to now is 16902.8 secs total energy = -4875.91107402 Ry Harris-Foulkes estimate = -4875.91108939 Ry estimated scf accuracy < 0.00139966 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.790E-04 5.391E-04 total cpu time spent up to now is 16910.0 secs total energy = -4875.91108651 Ry Harris-Foulkes estimate = -4875.91108850 Ry estimated scf accuracy < 0.00011967 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 1.0 negative rho (up, down): 6.646E-04 5.237E-04 total cpu time spent up to now is 16917.2 secs total energy = -4875.91108389 Ry Harris-Foulkes estimate = -4875.91109337 Ry estimated scf accuracy < 0.00028908 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.153E-04 total cpu time spent up to now is 16924.4 secs total energy = -4875.91108755 Ry Harris-Foulkes estimate = -4875.91109198 Ry estimated scf accuracy < 0.00015635 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 1.0 negative rho (up, down): 6.489E-04 5.100E-04 total cpu time spent up to now is 16931.5 secs total energy = -4875.91109046 Ry Harris-Foulkes estimate = -4875.91109112 Ry estimated scf accuracy < 0.00001938 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 6.444E-04 5.063E-04 total cpu time spent up to now is 16938.7 secs total energy = -4875.91109095 Ry Harris-Foulkes estimate = -4875.91109202 Ry estimated scf accuracy < 0.00002306 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.4 negative rho (up, down): 6.413E-04 5.039E-04 total cpu time spent up to now is 16946.1 secs total energy = -4875.91109167 Ry Harris-Foulkes estimate = -4875.91109203 Ry estimated scf accuracy < 0.00000915 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 1.0 negative rho (up, down): 6.389E-04 5.017E-04 total cpu time spent up to now is 16953.1 secs total energy = -4875.91109208 Ry Harris-Foulkes estimate = -4875.91109223 Ry estimated scf accuracy < 0.00000478 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.69E-10, avg # of iterations = 1.4 negative rho (up, down): 6.372E-04 5.003E-04 total cpu time spent up to now is 16960.7 secs total energy = -4875.91109222 Ry Harris-Foulkes estimate = -4875.91109244 Ry estimated scf accuracy < 0.00000530 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.69E-10, avg # of iterations = 1.0 negative rho (up, down): 6.358E-04 4.987E-04 total cpu time spent up to now is 16967.8 secs total energy = -4875.91109246 Ry Harris-Foulkes estimate = -4875.91109242 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 1.4 negative rho (up, down): 6.346E-04 4.972E-04 total cpu time spent up to now is 16975.2 secs total energy = -4875.91109252 Ry Harris-Foulkes estimate = -4875.91109254 Ry estimated scf accuracy < 0.00000206 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.339E-04 4.965E-04 total cpu time spent up to now is 16982.4 secs total energy = -4875.91109239 Ry Harris-Foulkes estimate = -4875.91109285 Ry estimated scf accuracy < 0.00006044 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.334E-04 4.962E-04 total cpu time spent up to now is 16989.6 secs total energy = -4875.91109265 Ry Harris-Foulkes estimate = -4875.91109268 Ry estimated scf accuracy < 0.00000133 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.331E-04 4.957E-04 total cpu time spent up to now is 16996.7 secs total energy = -4875.91109270 Ry Harris-Foulkes estimate = -4875.91109269 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.327E-04 4.953E-04 total cpu time spent up to now is 17003.8 secs total energy = -4875.91109272 Ry Harris-Foulkes estimate = -4875.91109272 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.951E-04 total cpu time spent up to now is 17010.9 secs total energy = -4875.91109272 Ry Harris-Foulkes estimate = -4875.91109277 Ry estimated scf accuracy < 0.00000224 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.323E-04 4.949E-04 total cpu time spent up to now is 17018.0 secs total energy = -4875.91109275 Ry Harris-Foulkes estimate = -4875.91109276 Ry estimated scf accuracy < 0.00000063 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 4.947E-04 total cpu time spent up to now is 17025.2 secs total energy = -4875.91109277 Ry Harris-Foulkes estimate = -4875.91109277 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.945E-04 total cpu time spent up to now is 17032.4 secs total energy = -4875.91109278 Ry Harris-Foulkes estimate = -4875.91109278 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.944E-04 total cpu time spent up to now is 17039.6 secs total energy = -4875.91109279 Ry Harris-Foulkes estimate = -4875.91109279 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.943E-04 total cpu time spent up to now is 17046.8 secs total energy = -4875.91109279 Ry Harris-Foulkes estimate = -4875.91109279 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.943E-04 total cpu time spent up to now is 17054.1 secs total energy = -4875.91109278 Ry Harris-Foulkes estimate = -4875.91109281 Ry estimated scf accuracy < 0.00000403 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.942E-04 total cpu time spent up to now is 17061.3 secs total energy = -4875.91109280 Ry Harris-Foulkes estimate = -4875.91109280 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.941E-04 total cpu time spent up to now is 17068.5 secs total energy = -4875.91109280 Ry Harris-Foulkes estimate = -4875.91109281 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.941E-04 total cpu time spent up to now is 17075.6 secs total energy = -4875.91109281 Ry Harris-Foulkes estimate = -4875.91109281 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.941E-04 total cpu time spent up to now is 17082.7 secs total energy = -4875.91109280 Ry Harris-Foulkes estimate = -4875.91109281 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.941E-04 total cpu time spent up to now is 17089.8 secs total energy = -4875.91109281 Ry Harris-Foulkes estimate = -4875.91109281 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.941E-04 total cpu time spent up to now is 17097.0 secs total energy = -4875.91109281 Ry Harris-Foulkes estimate = -4875.91109281 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17104.1 secs total energy = -4875.91109281 Ry Harris-Foulkes estimate = -4875.91109281 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17111.1 secs total energy = -4875.91109281 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17118.2 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17125.4 secs total energy = -4875.91109281 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17132.5 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17139.7 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17146.7 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 9.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17153.8 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17161.0 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17168.1 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17175.2 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17182.5 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 7.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17189.6 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 6.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17196.7 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17203.8 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17211.0 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 5.6E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-12, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17218.0 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17225.2 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.27E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17232.3 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.27E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17239.5 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17246.7 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17253.9 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.75E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17261.2 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.75E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17268.4 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.75E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17275.6 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 6.6E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.75E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17282.7 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17289.9 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17296.9 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17304.1 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 total cpu time spent up to now is 17311.3 secs total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.319E-04 4.940E-04 Magnetic moment per site: atom: 1 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6525 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6539 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6153 constr: 0.0000 atom: 6 charge: 7.3420 magn: 0.6216 constr: 0.0000 atom: 7 charge: 7.3309 magn: 0.6102 constr: 0.0000 atom: 8 charge: 7.3314 magn: 0.6179 constr: 0.0000 atom: 9 charge: 7.2848 magn: 0.6442 constr: 0.0000 atom: 10 charge: 7.2865 magn: 0.6275 constr: 0.0000 atom: 11 charge: 7.0576 magn: 0.6787 constr: 0.0000 atom: 12 charge: 7.2423 magn: 0.5787 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7175 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6520 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6460 constr: 0.0000 atom: 17 charge: 7.3419 magn: 0.6205 constr: 0.0000 atom: 18 charge: 7.3422 magn: 0.6089 constr: 0.0000 atom: 19 charge: 7.3317 magn: 0.6160 constr: 0.0000 atom: 20 charge: 7.3322 magn: 0.6184 constr: 0.0000 atom: 21 charge: 7.3008 magn: 0.6177 constr: 0.0000 atom: 22 charge: 7.2886 magn: 0.6327 constr: 0.0000 atom: 23 charge: 7.2706 magn: 0.7059 constr: 0.0000 atom: 24 charge: 7.2796 magn: 0.6922 constr: 0.0000 atom: 25 charge: 7.3479 magn: 0.7214 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7186 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6530 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6459 constr: 0.0000 atom: 29 charge: 7.3421 magn: 0.6140 constr: 0.0000 atom: 30 charge: 7.3418 magn: 0.6229 constr: 0.0000 atom: 31 charge: 7.3306 magn: 0.6065 constr: 0.0000 atom: 32 charge: 7.3301 magn: 0.6234 constr: 0.0000 atom: 33 charge: 7.3010 magn: 0.6354 constr: 0.0000 atom: 34 charge: 7.3000 magn: 0.6379 constr: 0.0000 atom: 35 charge: 7.2089 magn: 0.6277 constr: 0.0000 atom: 36 charge: 7.2767 magn: 0.6830 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7208 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6525 constr: 0.0000 atom: 40 charge: 7.3376 magn: 0.6459 constr: 0.0000 atom: 41 charge: 7.3420 magn: 0.6142 constr: 0.0000 atom: 42 charge: 7.3420 magn: 0.6135 constr: 0.0000 atom: 43 charge: 7.3323 magn: 0.6112 constr: 0.0000 atom: 44 charge: 7.3344 magn: 0.6246 constr: 0.0000 atom: 45 charge: 7.3111 magn: 0.6338 constr: 0.0000 atom: 46 charge: 7.3012 magn: 0.6303 constr: 0.0000 atom: 47 charge: 7.2404 magn: 0.6955 constr: 0.0000 atom: 48 charge: 7.2706 magn: 0.7009 constr: 0.0000 atom: 49 charge: 0.4798 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.7690 magn: -0.0005 constr: 0.0000 atom: 51 charge: 0.0505 magn: -0.0010 constr: 0.0000 atom: 52 charge: 0.2006 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.3053 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.4147 magn: -0.0003 constr: 0.0000 total cpu time spent up to now is 17318.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7801 -13.6178 -7.4299 -7.2364 -6.5420 -6.1851 -5.5436 -4.2191 -3.7016 -3.6885 -3.6792 -3.6772 -3.1138 -2.9371 -2.9307 -2.9229 -2.8526 -2.6891 -2.4366 -2.4267 -2.4197 -2.4132 -2.2439 -2.2135 -2.2126 -2.1618 -2.1608 -2.1500 -2.1110 -2.1099 -2.0279 -2.0226 -2.0199 -1.9499 -1.7728 -1.7604 -1.7521 -1.7157 -1.7154 -1.5553 -1.5109 -1.4852 -1.4849 -1.4214 -1.3707 -1.3663 -1.3637 -1.3508 -1.3480 -1.3364 -1.2394 -1.2334 -1.2194 -1.2152 -1.1944 -1.1848 -1.0250 -0.9370 -0.9318 -0.9278 -0.9242 -0.9231 -0.9190 -0.9132 -0.9085 -0.8015 -0.7864 -0.7833 -0.7830 -0.7758 -0.7716 -0.7685 -0.7634 -0.7561 -0.7526 -0.7184 -0.7005 -0.6941 -0.6873 -0.6794 -0.6760 -0.6698 -0.6458 -0.6421 -0.5762 -0.5761 -0.5748 -0.5723 -0.4955 -0.4131 -0.4025 -0.3959 -0.3831 -0.3484 -0.3429 -0.3360 -0.3338 -0.2190 -0.2104 -0.2052 -0.1964 -0.1814 -0.1668 -0.1436 -0.1342 -0.1299 -0.0702 -0.0673 -0.0567 -0.0527 -0.0472 -0.0420 -0.0295 -0.0251 0.0151 0.0316 0.0419 0.0435 0.0476 0.0733 0.0853 0.0915 0.0998 0.1695 0.1704 0.1864 0.1908 0.1946 0.2048 0.2164 0.2274 0.3283 0.3337 0.3362 0.3580 0.3741 0.3769 0.5042 0.5262 0.5344 0.5470 0.5595 0.5883 0.6345 0.6352 0.6359 0.6362 0.6505 0.6762 0.6888 0.6944 0.7086 0.7163 0.7266 0.7285 0.7321 0.7589 0.7723 0.7967 0.8090 0.8339 0.8500 0.8562 0.8630 0.8808 0.9117 0.9149 0.9157 0.9304 0.9429 0.9473 0.9507 0.9513 0.9569 0.9825 1.0023 1.0075 1.0272 1.0306 1.0401 1.0450 1.0490 1.0541 1.0715 1.1051 1.1207 1.1253 1.1402 1.1429 1.1500 1.1593 1.1712 1.1813 1.2037 1.2056 1.2065 1.2243 1.2571 1.3072 1.3172 1.3198 1.3554 1.3687 1.3741 1.3777 1.3785 1.3829 1.3879 1.3938 1.3990 1.4016 1.4889 1.5313 1.5383 1.5513 1.5641 1.5745 1.5833 1.5850 1.6082 1.6388 1.6541 1.6876 1.6985 1.7160 1.7208 1.7284 1.7339 1.7416 1.7517 1.7547 1.7791 1.7851 1.8055 1.8142 1.8286 1.8736 1.8790 1.8822 1.8894 1.8995 1.9044 1.9054 1.9096 1.9162 1.9207 1.9346 1.9971 2.0046 2.0133 2.0175 2.0215 2.0236 2.0302 2.0356 2.0546 2.0551 2.1201 2.2883 2.2908 2.6187 2.6309 2.6474 2.6634 2.6774 2.6935 2.7360 2.7973 3.2302 3.2594 3.2727 3.2948 3.3542 3.4124 3.4439 3.4477 3.4627 3.7489 3.7656 3.7936 3.9867 4.3618 4.9962 5.3139 5.3251 5.3341 5.3681 5.3967 5.6376 5.9693 6.5058 6.5627 6.7384 6.8751 6.9051 6.9806 7.0178 7.0184 7.0356 7.0685 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7800 -13.6178 -7.4299 -7.2380 -6.2599 -6.1012 -5.2217 -5.1433 -4.2748 -3.9184 -3.4409 -3.4339 -3.1412 -2.9469 -2.8136 -2.7988 -2.7948 -2.7215 -2.5462 -2.5401 -2.5057 -2.4677 -2.2562 -2.2449 -2.1980 -2.1183 -2.0938 -2.0367 -2.0299 -1.9273 -1.9072 -1.8997 -1.8833 -1.8493 -1.7063 -1.6552 -1.6365 -1.6124 -1.6038 -1.5785 -1.5655 -1.5552 -1.5365 -1.4563 -1.4333 -1.3603 -1.3295 -1.3274 -1.3229 -1.3142 -1.3029 -1.2821 -1.2663 -1.2247 -1.2216 -1.2086 -1.1800 -1.1630 -1.1431 -1.1314 -1.1271 -1.1163 -1.0608 -1.0489 -1.0344 -0.9598 -0.8764 -0.8715 -0.8100 -0.7967 -0.7728 -0.7518 -0.7479 -0.7449 -0.7347 -0.7334 -0.7243 -0.7184 -0.6779 -0.6454 -0.5659 -0.5521 -0.5233 -0.5099 -0.4860 -0.4646 -0.4426 -0.4356 -0.3867 -0.3742 -0.3503 -0.3459 -0.3410 -0.3345 -0.3147 -0.3069 -0.2919 -0.2764 -0.2410 -0.2065 -0.1967 -0.1372 -0.0949 -0.0881 -0.0696 -0.0679 -0.0623 -0.0513 -0.0431 -0.0358 -0.0275 -0.0216 0.0005 0.0354 0.0613 0.0742 0.0841 0.1059 0.1101 0.1343 0.1488 0.1597 0.1670 0.1724 0.1750 0.1840 0.2135 0.2260 0.2720 0.2827 0.2982 0.3039 0.3133 0.3193 0.3301 0.3334 0.3606 0.3645 0.3809 0.4662 0.4812 0.4883 0.5068 0.5158 0.5243 0.5301 0.5425 0.5455 0.5565 0.5696 0.5787 0.5839 0.6143 0.6212 0.6793 0.7348 0.7447 0.7603 0.7679 0.7778 0.7857 0.7881 0.7973 0.7992 0.8033 0.8118 0.8251 0.8558 0.9269 0.9352 0.9472 0.9497 0.9851 0.9926 1.0025 1.0141 1.0611 1.0690 1.0785 1.0863 1.0976 1.1225 1.1443 1.1595 1.1670 1.1857 1.1922 1.2160 1.2541 1.2631 1.2873 1.2947 1.3048 1.3166 1.3261 1.3313 1.3390 1.3532 1.3577 1.3648 1.3873 1.3962 1.4148 1.4202 1.4279 1.4359 1.4410 1.4564 1.4638 1.5183 1.5241 1.5394 1.5415 1.5486 1.5535 1.5615 1.5671 1.5933 1.6133 1.6172 1.6424 1.6467 1.6493 1.6550 1.6890 1.7113 1.7161 1.7187 1.7242 1.7276 1.7401 1.7495 1.7530 1.7604 1.7708 1.7734 1.7867 1.8029 1.8112 1.8239 1.8285 1.8350 1.8378 1.8458 1.8492 1.8702 1.8721 1.8991 1.9097 1.9172 1.9173 1.9310 1.9620 2.0055 2.0244 2.0327 2.0669 2.0769 2.1300 2.3050 2.3101 2.3528 2.3586 2.5024 2.5120 2.5592 2.5865 2.6044 2.7750 2.9969 3.5355 3.5880 3.7360 3.7770 3.8021 3.8938 4.0657 4.2268 4.7454 4.8421 4.9372 5.1097 5.1208 5.1516 5.2995 5.3725 5.4587 5.6565 5.8055 6.1603 6.2197 6.3328 6.6773 6.8270 6.8841 6.9363 7.0305 7.1742 7.2944 7.3754 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7799 -13.6184 -7.4292 -7.2411 -6.1931 -5.8085 -4.9081 -4.8368 -4.8293 -4.0206 -4.0095 -3.9660 -3.6563 -3.3424 -3.0531 -2.9293 -2.7726 -2.5588 -2.3362 -2.2788 -2.2674 -2.0339 -2.0141 -2.0115 -2.0027 -1.9589 -1.9306 -1.9062 -1.8725 -1.8591 -1.8434 -1.8266 -1.7916 -1.7540 -1.6219 -1.6154 -1.5912 -1.5864 -1.5508 -1.5504 -1.5332 -1.4855 -1.4699 -1.4618 -1.4435 -1.4394 -1.4201 -1.4083 -1.3817 -1.3777 -1.3644 -1.3586 -1.3185 -1.3153 -1.3125 -1.3061 -1.2658 -1.2350 -1.2318 -1.2115 -1.1567 -1.1510 -1.0239 -1.0212 -0.9928 -0.9891 -0.9639 -0.9036 -0.8971 -0.8604 -0.8483 -0.8387 -0.7899 -0.7814 -0.7699 -0.7424 -0.7243 -0.7039 -0.6438 -0.5700 -0.5548 -0.5520 -0.5475 -0.5413 -0.5336 -0.5183 -0.4679 -0.4621 -0.4433 -0.4401 -0.4387 -0.3779 -0.3579 -0.3573 -0.2654 -0.2277 -0.2236 -0.1701 -0.1499 -0.1390 -0.1242 -0.0950 -0.0898 -0.0834 -0.0639 -0.0601 -0.0466 -0.0290 -0.0172 0.0056 0.0079 0.0156 0.0196 0.0231 0.1044 0.1084 0.1137 0.1325 0.1373 0.1629 0.1685 0.1758 0.1829 0.1904 0.1937 0.2141 0.2203 0.2232 0.2397 0.2484 0.2830 0.2865 0.2912 0.3045 0.3114 0.3414 0.3506 0.3547 0.3639 0.3829 0.4305 0.4588 0.4786 0.4873 0.4983 0.5207 0.5241 0.5498 0.5655 0.5741 0.5922 0.5930 0.5978 0.6046 0.6069 0.6259 0.6532 0.7010 0.7374 0.7407 0.7893 0.7951 0.8033 0.8177 0.8203 0.8311 0.8351 0.8404 0.8519 0.8544 0.8597 0.8943 0.9216 0.9412 0.9597 0.9648 1.0019 1.0165 1.0209 1.0231 1.0287 1.1000 1.1026 1.1167 1.1188 1.1254 1.1547 1.1849 1.1929 1.1976 1.2335 1.2398 1.2436 1.2473 1.2597 1.2649 1.2702 1.2712 1.3014 1.3163 1.3307 1.3591 1.3681 1.4167 1.4210 1.4309 1.4355 1.4387 1.4475 1.4763 1.4869 1.4963 1.5001 1.5029 1.5186 1.5283 1.5391 1.5461 1.5693 1.5781 1.6056 1.6306 1.6501 1.6646 1.6827 1.6893 1.7297 1.7531 1.7543 1.7682 1.7779 1.7891 1.7924 1.7946 1.8114 1.8205 1.8215 1.8267 1.8334 1.8401 1.8583 1.8735 1.8895 1.8929 1.9024 1.9063 1.9107 1.9112 1.9198 1.9239 1.9272 1.9307 1.9412 1.9447 1.9537 1.9753 2.0119 2.0160 2.0243 2.0878 2.5126 2.5619 2.6195 2.6290 2.7461 3.0705 3.2826 3.3202 3.7227 3.7272 3.9531 4.0294 4.0422 4.0687 4.3141 4.3454 4.4145 4.4403 4.4487 4.6005 4.6052 4.6761 5.2865 5.5061 5.6158 5.6556 5.6767 5.6889 5.7882 6.0398 6.0903 6.1038 6.2710 6.4308 6.5150 6.5957 6.6608 6.7136 6.9520 6.9746 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7800 -13.6184 -7.4292 -7.2398 -6.2522 -6.0999 -5.2223 -5.1454 -4.2777 -3.9212 -3.4415 -3.4298 -3.1506 -2.9318 -2.8125 -2.7997 -2.7922 -2.7287 -2.5463 -2.5396 -2.5079 -2.4634 -2.2559 -2.2456 -2.1960 -2.1161 -2.0974 -2.0407 -2.0290 -1.9276 -1.9103 -1.8987 -1.8845 -1.8446 -1.7040 -1.6560 -1.6353 -1.6128 -1.6043 -1.5760 -1.5682 -1.5557 -1.5381 -1.4531 -1.4371 -1.3626 -1.3292 -1.3262 -1.3222 -1.3169 -1.3004 -1.2814 -1.2656 -1.2255 -1.2197 -1.2117 -1.1783 -1.1644 -1.1441 -1.1342 -1.1238 -1.1140 -1.0619 -1.0474 -1.0361 -0.9597 -0.8795 -0.8666 -0.8085 -0.7962 -0.7727 -0.7570 -0.7498 -0.7433 -0.7356 -0.7329 -0.7225 -0.7167 -0.6848 -0.6429 -0.5649 -0.5512 -0.5212 -0.5135 -0.4861 -0.4649 -0.4419 -0.4361 -0.3869 -0.3742 -0.3482 -0.3447 -0.3423 -0.3352 -0.3144 -0.3088 -0.2951 -0.2734 -0.2444 -0.2045 -0.1958 -0.1336 -0.0990 -0.0851 -0.0731 -0.0678 -0.0641 -0.0528 -0.0453 -0.0405 -0.0242 -0.0205 0.0137 0.0267 0.0574 0.0788 0.0863 0.1086 0.1103 0.1260 0.1560 0.1593 0.1686 0.1715 0.1744 0.1804 0.2119 0.2266 0.2682 0.2834 0.2955 0.3009 0.3147 0.3197 0.3307 0.3344 0.3618 0.3700 0.3812 0.4614 0.4810 0.4923 0.5079 0.5152 0.5255 0.5292 0.5422 0.5457 0.5568 0.5712 0.5779 0.5822 0.6151 0.6230 0.6771 0.7339 0.7509 0.7587 0.7674 0.7762 0.7865 0.7872 0.7963 0.7990 0.8027 0.8132 0.8227 0.8544 0.9253 0.9342 0.9448 0.9511 0.9814 0.9901 0.9974 1.0237 1.0626 1.0693 1.0830 1.0863 1.0987 1.1207 1.1467 1.1611 1.1649 1.1843 1.1947 1.2125 1.2525 1.2640 1.2869 1.2975 1.3045 1.3142 1.3264 1.3346 1.3380 1.3515 1.3571 1.3657 1.3808 1.3962 1.4155 1.4232 1.4281 1.4357 1.4418 1.4547 1.4632 1.5170 1.5240 1.5347 1.5435 1.5488 1.5536 1.5594 1.5666 1.5937 1.6146 1.6234 1.6405 1.6476 1.6494 1.6575 1.6879 1.7110 1.7148 1.7192 1.7234 1.7285 1.7405 1.7480 1.7528 1.7601 1.7698 1.7735 1.7889 1.8030 1.8118 1.8248 1.8286 1.8351 1.8374 1.8455 1.8491 1.8674 1.8721 1.8989 1.9097 1.9161 1.9176 1.9317 1.9614 2.0026 2.0232 2.0348 2.0677 2.0768 2.1306 2.3030 2.3133 2.3533 2.3580 2.4984 2.5159 2.5404 2.5914 2.6104 2.7847 2.9961 3.5446 3.5788 3.7409 3.7732 3.7993 3.8652 4.0740 4.2369 4.7648 4.8259 4.9419 5.1112 5.1187 5.1491 5.2537 5.3905 5.4795 5.6257 5.8317 6.1290 6.2231 6.3184 6.6808 6.8139 6.8873 6.9298 7.0532 7.1948 7.2995 7.3655 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7799 -13.6183 -7.4292 -7.2408 -6.1937 -5.8075 -4.9069 -4.8405 -4.8274 -4.0319 -4.0026 -3.9641 -3.6530 -3.3376 -3.0717 -2.9225 -2.7574 -2.5654 -2.3370 -2.2778 -2.2714 -2.0345 -2.0134 -2.0103 -2.0021 -1.9615 -1.9258 -1.9075 -1.8728 -1.8623 -1.8416 -1.8266 -1.7916 -1.7526 -1.6202 -1.6153 -1.5982 -1.5830 -1.5540 -1.5491 -1.5322 -1.4854 -1.4740 -1.4514 -1.4449 -1.4414 -1.4274 -1.4048 -1.3830 -1.3799 -1.3643 -1.3489 -1.3203 -1.3148 -1.3125 -1.3056 -1.2652 -1.2386 -1.2283 -1.2139 -1.1560 -1.1546 -1.0242 -1.0232 -0.9945 -0.9909 -0.9631 -0.9057 -0.8918 -0.8646 -0.8484 -0.8364 -0.8018 -0.7738 -0.7672 -0.7417 -0.7148 -0.7011 -0.6445 -0.5687 -0.5616 -0.5548 -0.5474 -0.5395 -0.5295 -0.5233 -0.4707 -0.4527 -0.4483 -0.4414 -0.4388 -0.3775 -0.3579 -0.3563 -0.2674 -0.2275 -0.2228 -0.1714 -0.1512 -0.1340 -0.1266 -0.0980 -0.0901 -0.0813 -0.0654 -0.0559 -0.0476 -0.0328 -0.0128 0.0048 0.0065 0.0173 0.0221 0.0237 0.0959 0.1010 0.1194 0.1240 0.1461 0.1526 0.1578 0.1651 0.1821 0.1908 0.1965 0.2101 0.2201 0.2349 0.2425 0.2627 0.2810 0.2936 0.2953 0.3002 0.3364 0.3450 0.3495 0.3534 0.3638 0.3785 0.4312 0.4670 0.4802 0.4887 0.4973 0.5182 0.5242 0.5482 0.5576 0.5887 0.5920 0.5937 0.5979 0.6010 0.6071 0.6239 0.6481 0.6854 0.7241 0.7498 0.7836 0.7937 0.7976 0.8170 0.8282 0.8309 0.8398 0.8446 0.8504 0.8565 0.8810 0.8985 0.9208 0.9417 0.9518 0.9732 0.9978 1.0121 1.0159 1.0201 1.0383 1.0968 1.1037 1.1078 1.1179 1.1346 1.1518 1.1817 1.1881 1.2021 1.2230 1.2431 1.2456 1.2481 1.2577 1.2629 1.2682 1.2737 1.3033 1.3144 1.3224 1.3606 1.3680 1.4178 1.4206 1.4289 1.4350 1.4412 1.4550 1.4734 1.4913 1.4943 1.4982 1.5060 1.5166 1.5295 1.5407 1.5476 1.5615 1.5713 1.6035 1.6339 1.6587 1.6671 1.6813 1.6946 1.7288 1.7425 1.7534 1.7691 1.7788 1.7869 1.7926 1.7974 1.8128 1.8185 1.8225 1.8287 1.8334 1.8401 1.8535 1.8797 1.8899 1.8912 1.9016 1.9068 1.9102 1.9129 1.9197 1.9216 1.9301 1.9316 1.9426 1.9473 1.9486 1.9744 2.0072 2.0229 2.0275 2.0772 2.5034 2.5834 2.6134 2.6231 2.7558 3.0502 3.2751 3.3141 3.7199 3.7341 3.9361 4.0375 4.0640 4.1030 4.3068 4.3368 4.3836 4.4447 4.4708 4.5831 4.6047 4.6779 5.2786 5.5835 5.6335 5.6570 5.6772 5.6872 5.7944 6.0546 6.0873 6.1093 6.2039 6.4253 6.5118 6.5912 6.6083 6.6754 6.9573 6.9914 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7727 -13.6140 -7.4235 -7.2340 -6.5903 -6.1899 -5.5891 -4.2511 -3.7070 -3.6971 -3.6875 -3.6863 -3.0661 -2.9156 -2.9090 -2.9022 -2.8101 -2.5975 -2.0973 -2.0885 -2.0746 -2.0686 -1.9684 -1.9180 -1.9127 -1.9120 -1.9054 -1.9043 -1.8836 -1.8585 -1.8572 -1.8420 -1.8414 -1.8074 -1.3840 -1.3628 -1.2657 -1.2153 -1.1905 -1.1698 -1.1678 -1.1510 -1.1509 -1.0585 -1.0497 -1.0482 -1.0092 -0.8766 -0.8682 -0.8602 -0.8489 -0.8156 -0.7850 -0.7828 -0.7658 -0.7050 -0.6252 -0.5553 -0.5484 -0.5217 -0.5200 -0.4249 -0.3366 -0.3330 -0.3297 -0.3271 -0.2471 -0.2452 -0.2424 -0.2346 -0.2223 -0.2196 -0.2126 -0.2077 -0.2021 -0.1996 -0.1841 -0.1511 -0.1425 -0.1131 -0.0947 -0.0930 -0.0910 -0.0784 -0.0245 -0.0242 -0.0238 -0.0229 0.0942 0.1054 0.1111 0.1217 0.1318 0.1395 0.1423 0.1464 0.1511 0.3125 0.3136 0.3426 0.3443 0.3854 0.3918 0.4087 0.4368 0.4646 0.4786 0.4899 0.5039 0.5154 0.5214 0.5262 0.5403 0.5654 0.6179 0.6325 0.6410 0.6425 0.6522 0.6610 0.7134 0.7470 0.7497 0.7524 0.7620 0.7691 0.7761 0.8121 0.8152 0.8194 0.8390 0.9246 0.9466 0.9649 0.9722 0.9793 0.9807 0.9831 0.9977 1.0814 1.0858 1.1566 1.1867 1.2498 1.2803 1.3153 1.3257 1.3422 1.3505 1.3512 1.3514 1.3523 1.3528 1.3632 1.3779 1.4020 1.4148 1.4156 1.4212 1.4330 1.4340 1.4500 1.4700 1.5048 1.5132 1.5174 1.5241 1.5324 1.5361 1.5529 1.5791 1.5995 1.6051 1.6322 1.6353 1.6525 1.6534 1.6565 1.6607 1.6629 1.6946 1.7097 1.7153 1.7252 1.7523 1.7569 1.7625 1.7677 1.7701 1.7723 1.7846 1.8074 1.8249 1.8394 1.8503 1.8570 1.8634 1.8716 1.9030 1.9222 1.9402 1.9610 1.9715 2.0025 2.0094 2.0474 2.0930 2.1086 2.1188 2.1193 2.1216 2.1253 2.1281 2.1317 2.1438 2.1446 2.1608 2.2027 2.2048 2.2163 2.2616 2.2926 2.3199 2.4060 2.4508 2.4596 2.4719 2.5018 2.5037 2.5069 2.5121 2.5214 2.5297 2.5346 2.5408 2.5446 2.5501 2.5581 2.5601 2.5834 2.5848 2.6362 2.6518 2.6544 2.6621 2.6659 2.6701 2.6915 2.7564 2.7862 2.7871 2.7884 2.8069 2.8116 2.8166 2.8171 2.8208 2.8319 2.9456 2.9909 3.0063 3.0292 3.0997 3.1280 3.1954 3.2099 3.2181 3.2489 3.4508 3.6699 3.6800 3.6964 3.7516 3.9094 3.9134 3.9221 3.9320 4.1785 4.1966 4.2208 4.3095 4.4201 4.9999 5.3482 5.3568 5.5647 5.6165 5.6400 5.8486 5.9790 6.4882 6.6677 6.8334 6.9592 6.9950 7.0155 7.1150 7.1652 7.1843 7.2164 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7727 -13.6140 -7.4235 -7.2356 -6.2849 -6.1269 -5.2669 -5.1872 -4.3077 -3.9437 -3.4317 -3.4261 -3.1201 -2.8863 -2.7362 -2.7203 -2.7170 -2.6402 -2.4362 -2.3317 -2.3233 -2.3015 -1.9379 -1.9318 -1.9110 -1.8865 -1.8650 -1.7649 -1.7107 -1.6684 -1.6664 -1.6550 -1.5139 -1.4952 -1.3419 -1.2287 -1.2157 -1.2082 -1.1999 -1.1795 -1.0962 -1.0732 -1.0618 -1.0569 -1.0514 -1.0373 -0.9961 -0.8765 -0.8597 -0.8078 -0.7993 -0.7807 -0.7688 -0.7641 -0.7564 -0.7474 -0.7429 -0.7072 -0.6929 -0.6859 -0.6744 -0.6520 -0.5897 -0.5736 -0.4862 -0.4617 -0.3687 -0.3446 -0.3400 -0.3259 -0.3107 -0.2743 -0.2651 -0.2530 -0.2348 -0.2237 -0.2133 -0.2112 -0.1809 -0.1104 -0.0089 0.0159 0.0266 0.0491 0.0557 0.0614 0.0736 0.0954 0.1315 0.1430 0.1469 0.1670 0.1801 0.1842 0.1903 0.1945 0.2776 0.2846 0.3088 0.3321 0.4316 0.4520 0.4609 0.4667 0.4750 0.4817 0.4974 0.5050 0.5217 0.5285 0.5350 0.5387 0.5644 0.6075 0.6301 0.6442 0.6491 0.6551 0.7002 0.7071 0.7383 0.7415 0.7446 0.7521 0.7796 0.7951 0.8084 0.8228 0.8273 0.8443 0.9233 0.9371 0.9451 0.9628 0.9685 0.9832 0.9933 1.0203 1.0844 1.0877 1.0941 1.1149 1.1295 1.1410 1.1544 1.1566 1.1762 1.1801 1.1906 1.1979 1.2144 1.2290 1.2473 1.2636 1.2730 1.3316 1.3484 1.3567 1.3631 1.3707 1.3880 1.4108 1.4145 1.4204 1.4335 1.4440 1.4941 1.5103 1.5272 1.5408 1.5533 1.5598 1.5730 1.5830 1.6135 1.6240 1.6507 1.6921 1.7029 1.7121 1.7168 1.7345 1.7577 1.7876 1.8090 1.8124 1.8239 1.8472 1.8542 1.8722 1.8819 1.9088 1.9245 1.9506 1.9648 1.9986 2.0030 2.0050 2.0110 2.0402 2.0512 2.0624 2.0752 2.1025 2.1067 2.1242 2.1344 2.1478 2.1712 2.1745 2.1908 2.1954 2.1997 2.2097 2.2138 2.2165 2.2335 2.2548 2.2913 2.3111 2.3435 2.3489 2.3550 2.3606 2.3720 2.3859 2.3937 2.4044 2.4116 2.4185 2.4233 2.4340 2.4449 2.4480 2.4618 2.4804 2.5092 2.5159 2.5270 2.5500 2.5631 2.5729 2.5750 2.5843 2.5909 2.5982 2.6075 2.6258 2.6316 2.6671 2.6721 2.6772 2.6960 2.7482 2.7912 2.8136 2.8197 2.8643 2.9116 2.9182 2.9324 2.9476 2.9509 3.0403 3.0558 3.0723 3.1159 3.1633 3.2736 3.4610 3.8055 3.8703 3.9805 4.1167 4.1286 4.1740 4.3382 4.5981 4.9334 5.0182 5.0740 5.3633 5.4260 5.4452 5.4597 5.5632 5.6176 5.8306 6.0331 6.2113 6.3283 6.3504 6.8185 6.8943 6.9710 7.0094 7.1446 7.2868 7.3423 7.3703 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7726 -13.6146 -7.4228 -7.2388 -6.1943 -5.8547 -4.9487 -4.8752 -4.8671 -4.0370 -4.0267 -3.9760 -3.6671 -3.2918 -2.9938 -2.8793 -2.6787 -2.3811 -2.2137 -2.1083 -2.0961 -1.7148 -1.6939 -1.6898 -1.6816 -1.6731 -1.6282 -1.6105 -1.6074 -1.5829 -1.5716 -1.5199 -1.4890 -1.4594 -1.2080 -1.2054 -1.1988 -1.1850 -1.1665 -1.1649 -1.1015 -1.0897 -1.0487 -1.0186 -1.0057 -0.9980 -0.9825 -0.9673 -0.9494 -0.9440 -0.9362 -0.9118 -0.8352 -0.8342 -0.8081 -0.7880 -0.7692 -0.7527 -0.7460 -0.6838 -0.6348 -0.6278 -0.6226 -0.6127 -0.5824 -0.5784 -0.5422 -0.4948 -0.4389 -0.4349 -0.3173 -0.3111 -0.2938 -0.2720 -0.2663 -0.2420 -0.2220 -0.2185 -0.1648 -0.1446 -0.1182 -0.0738 -0.0692 -0.0611 -0.0290 0.0002 0.0762 0.0813 0.1376 0.1405 0.1681 0.1731 0.2199 0.2204 0.2897 0.3309 0.3664 0.3700 0.3743 0.3949 0.4060 0.4108 0.4257 0.4346 0.4545 0.5096 0.5163 0.5172 0.5249 0.5419 0.5477 0.5501 0.5566 0.5667 0.6054 0.6150 0.6562 0.7336 0.7434 0.7562 0.7661 0.7942 0.8063 0.8135 0.8186 0.8340 0.8376 0.8422 0.8504 0.8613 0.9195 0.9239 0.9462 0.9583 0.9645 0.9834 0.9903 0.9937 0.9965 1.0181 1.0234 1.0841 1.1107 1.1214 1.1271 1.1349 1.1468 1.1541 1.1651 1.1678 1.1708 1.1960 1.2047 1.2506 1.2550 1.2594 1.2719 1.2859 1.3694 1.3795 1.4068 1.4145 1.4330 1.4596 1.4612 1.4656 1.4717 1.4805 1.4834 1.5119 1.5127 1.5671 1.5734 1.5850 1.5908 1.6026 1.6268 1.6567 1.6633 1.6677 1.6708 1.7225 1.7262 1.7299 1.7359 1.7545 1.7595 1.8200 1.8598 1.8684 1.8738 1.8816 1.8920 1.9171 1.9205 1.9248 1.9395 1.9481 1.9501 1.9740 1.9857 2.0152 2.0418 2.0561 2.0585 2.0847 2.0992 2.1094 2.1413 2.1513 2.1594 2.1623 2.1682 2.1735 2.1960 2.2050 2.2154 2.2167 2.2416 2.2519 2.2678 2.3025 2.3078 2.3252 2.3700 2.3918 2.4089 2.4312 2.4542 2.4795 2.4845 2.4966 2.5061 2.5118 2.5203 2.5340 2.5373 2.5402 2.5424 2.5542 2.5745 2.6085 2.6267 2.6407 2.6434 2.6541 2.6613 2.6625 2.6713 2.6799 2.6841 2.6936 2.7047 2.7109 2.7226 2.7423 2.7463 2.7899 2.7995 2.8160 3.0266 3.0480 3.1403 3.1588 3.1830 3.4448 3.7252 3.7601 4.1733 4.1846 4.2445 4.3196 4.4371 4.4564 4.6066 4.6611 4.6704 4.6855 4.6993 4.8524 4.8674 4.8960 5.3507 5.6430 5.7712 5.8906 5.9171 5.9261 5.9842 6.1558 6.3452 6.3592 6.3669 6.4735 6.6270 6.6914 6.8037 6.8694 7.1349 7.1701 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7726 -13.6146 -7.4228 -7.2375 -6.2783 -6.1238 -5.2676 -5.1894 -4.3107 -3.9468 -3.4325 -3.4220 -3.1308 -2.8683 -2.7345 -2.7189 -2.7171 -2.6490 -2.4353 -2.3306 -2.3235 -2.3004 -1.9379 -1.9318 -1.9081 -1.8888 -1.8686 -1.7681 -1.7115 -1.6694 -1.6633 -1.6533 -1.5129 -1.4956 -1.3400 -1.2314 -1.2145 -1.2094 -1.1971 -1.1815 -1.0963 -1.0765 -1.0618 -1.0564 -1.0481 -1.0387 -0.9954 -0.8748 -0.8607 -0.8075 -0.7982 -0.7805 -0.7703 -0.7634 -0.7560 -0.7472 -0.7412 -0.7122 -0.6912 -0.6866 -0.6712 -0.6539 -0.5921 -0.5772 -0.4866 -0.4615 -0.3685 -0.3459 -0.3411 -0.3272 -0.3095 -0.2733 -0.2641 -0.2539 -0.2373 -0.2232 -0.2151 -0.2097 -0.1787 -0.1090 -0.0082 0.0191 0.0229 0.0497 0.0552 0.0627 0.0716 0.0971 0.1316 0.1436 0.1487 0.1665 0.1793 0.1816 0.1899 0.1954 0.2758 0.2868 0.3058 0.3355 0.4358 0.4516 0.4618 0.4646 0.4764 0.4811 0.4942 0.5010 0.5214 0.5222 0.5351 0.5410 0.5772 0.5975 0.6310 0.6500 0.6517 0.6560 0.6976 0.7060 0.7377 0.7419 0.7430 0.7525 0.7788 0.7946 0.8024 0.8232 0.8313 0.8416 0.9233 0.9375 0.9441 0.9645 0.9666 0.9832 0.9995 1.0204 1.0806 1.0875 1.0951 1.1170 1.1280 1.1426 1.1536 1.1572 1.1785 1.1850 1.1851 1.1976 1.2129 1.2247 1.2496 1.2642 1.2751 1.3347 1.3431 1.3594 1.3600 1.3721 1.3898 1.4077 1.4141 1.4162 1.4369 1.4407 1.4889 1.5071 1.5284 1.5397 1.5524 1.5606 1.5699 1.5927 1.6126 1.6247 1.6525 1.6907 1.7014 1.7096 1.7182 1.7329 1.7633 1.7886 1.8089 1.8092 1.8266 1.8379 1.8594 1.8722 1.8840 1.9065 1.9275 1.9488 1.9638 1.9947 2.0031 2.0046 2.0125 2.0362 2.0512 2.0633 2.0807 2.1021 2.1057 2.1244 2.1324 2.1458 2.1719 2.1808 2.1897 2.1936 2.1978 2.2083 2.2143 2.2159 2.2351 2.2586 2.2879 2.3175 2.3441 2.3474 2.3549 2.3609 2.3729 2.3856 2.3907 2.4036 2.4126 2.4165 2.4252 2.4364 2.4403 2.4485 2.4637 2.4809 2.5058 2.5135 2.5322 2.5501 2.5627 2.5741 2.5747 2.5839 2.5898 2.5993 2.6062 2.6247 2.6316 2.6667 2.6720 2.6785 2.6966 2.7383 2.7973 2.8126 2.8214 2.8644 2.9081 2.9198 2.9330 2.9455 2.9537 3.0339 3.0538 3.0694 3.1189 3.1684 3.2818 3.4613 3.8143 3.8623 3.9758 4.0917 4.1368 4.1699 4.3486 4.6029 4.9611 5.0095 5.0602 5.3607 5.3915 5.4458 5.4615 5.5677 5.6543 5.7908 6.0527 6.1914 6.3112 6.3502 6.8335 6.8698 6.9621 7.0170 7.1636 7.2701 7.3618 7.3969 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7725 -13.6145 -7.4228 -7.2385 -6.1950 -5.8538 -4.9477 -4.8782 -4.8657 -4.0475 -4.0201 -3.9743 -3.6642 -3.2870 -3.0153 -2.8716 -2.6592 -2.3897 -2.2167 -2.1075 -2.0999 -1.7091 -1.6938 -1.6912 -1.6809 -1.6728 -1.6268 -1.6117 -1.6093 -1.5832 -1.5760 -1.5179 -1.4890 -1.4590 -1.2112 -1.2029 -1.1974 -1.1857 -1.1693 -1.1642 -1.0972 -1.0738 -1.0545 -1.0225 -1.0057 -0.9964 -0.9876 -0.9673 -0.9511 -0.9446 -0.9338 -0.9087 -0.8356 -0.8341 -0.8097 -0.7943 -0.7691 -0.7564 -0.7417 -0.6864 -0.6421 -0.6263 -0.6235 -0.6095 -0.5836 -0.5749 -0.5332 -0.4951 -0.4478 -0.4300 -0.3239 -0.3171 -0.2922 -0.2716 -0.2657 -0.2320 -0.2214 -0.2164 -0.1651 -0.1451 -0.1131 -0.0785 -0.0678 -0.0569 -0.0341 -0.0058 0.0753 0.0820 0.1367 0.1395 0.1687 0.1726 0.2205 0.2212 0.2910 0.3312 0.3615 0.3749 0.3765 0.3976 0.4052 0.4111 0.4271 0.4324 0.4529 0.5034 0.5178 0.5255 0.5271 0.5415 0.5461 0.5496 0.5607 0.5645 0.5952 0.6242 0.6521 0.7229 0.7458 0.7538 0.7686 0.7795 0.7971 0.8080 0.8246 0.8320 0.8363 0.8483 0.8582 0.8887 0.9186 0.9403 0.9531 0.9595 0.9671 0.9817 0.9897 0.9915 0.9945 1.0164 1.0283 1.0677 1.1107 1.1202 1.1271 1.1340 1.1434 1.1506 1.1674 1.1707 1.1754 1.1922 1.2103 1.2410 1.2544 1.2578 1.2701 1.2895 1.3605 1.3862 1.4113 1.4148 1.4308 1.4535 1.4601 1.4654 1.4713 1.4754 1.5082 1.5116 1.5179 1.5578 1.5777 1.5870 1.5908 1.6032 1.6299 1.6518 1.6588 1.6665 1.6698 1.7087 1.7271 1.7341 1.7441 1.7541 1.7580 1.8149 1.8543 1.8657 1.8789 1.8833 1.8906 1.9078 1.9239 1.9270 1.9378 1.9419 1.9628 1.9733 1.9794 2.0200 2.0414 2.0503 2.0609 2.0866 2.1020 2.1191 2.1312 2.1519 2.1569 2.1615 2.1691 2.1743 2.1850 2.2063 2.2161 2.2263 2.2363 2.2538 2.2650 2.3040 2.3086 2.3253 2.3814 2.3884 2.4088 2.4214 2.4590 2.4742 2.4870 2.4996 2.5081 2.5099 2.5206 2.5329 2.5360 2.5382 2.5443 2.5561 2.5719 2.6191 2.6257 2.6364 2.6442 2.6510 2.6613 2.6648 2.6701 2.6787 2.6853 2.6933 2.7027 2.7166 2.7207 2.7393 2.7526 2.7888 2.7986 2.8064 3.0214 3.0513 3.1516 3.1591 3.1860 3.4240 3.7183 3.7556 4.1712 4.1894 4.2321 4.3726 4.4433 4.4526 4.5929 4.6462 4.6659 4.6856 4.7067 4.8245 4.8726 4.9182 5.3419 5.7240 5.7866 5.8918 5.9118 5.9188 5.9954 6.1811 6.2954 6.3540 6.3605 6.4901 6.5585 6.6758 6.7964 6.8222 7.1321 7.1650 the Fermi energy is 2.4692 ev ! total energy = -4875.91109282 Ry Harris-Foulkes estimate = -4875.91109282 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70740.58988334 Ry hartree contribution = 35909.82534213 Ry xc contribution = -2022.11826547 Ry ewald contribution = 31979.28314601 Ry Dispersion Correction = -2.24988219 Ry smearing contrib. (-TS) = -0.06154997 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell convergence has been achieved in 71 iterations negative rho (up, down): 6.319E-04 4.940E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00002833 0.00040535 0.00782577 atom 2 type 1 force = -0.00025997 -0.00006607 0.00771588 atom 3 type 1 force = -0.00012318 0.00007903 0.00621379 atom 4 type 1 force = 0.00019569 0.00011713 0.00737907 atom 5 type 1 force = 0.00204646 0.00193784 -0.01343397 atom 6 type 1 force = 0.00141107 0.00248170 -0.01315990 atom 7 type 1 force = -0.00059702 -0.00211945 -0.00049764 atom 8 type 1 force = -0.00088850 0.00021673 -0.00091179 atom 9 type 1 force = -0.00047290 0.00083941 -0.00227659 atom 10 type 1 force = -0.00193783 -0.00197282 -0.00072822 atom 11 type 1 force = -0.00409856 -0.00174215 0.00059172 atom 12 type 1 force = -0.00148082 0.00258974 -0.00041572 atom 13 type 1 force = -0.00005278 -0.00016695 0.00783812 atom 14 type 1 force = 0.00027237 0.00001920 0.00785083 atom 15 type 1 force = -0.00002911 0.00004388 0.00644963 atom 16 type 1 force = 0.00021823 0.00005292 0.00625965 atom 17 type 1 force = 0.00098318 0.00148421 -0.01294669 atom 18 type 1 force = 0.00114535 0.00222232 -0.01323845 atom 19 type 1 force = 0.00063830 0.00080049 0.00127644 atom 20 type 1 force = -0.00053581 -0.00002026 -0.00127227 atom 21 type 1 force = 0.00188937 -0.00052008 -0.00047879 atom 22 type 1 force = 0.00077667 -0.00256582 -0.00214220 atom 23 type 1 force = -0.00191301 -0.00121475 0.00099578 atom 24 type 1 force = -0.00208060 0.00054415 -0.00266492 atom 25 type 1 force = 0.00001774 -0.00017861 0.00783036 atom 26 type 1 force = 0.00043401 -0.00002362 0.00775483 atom 27 type 1 force = 0.00020134 0.00022478 0.00612140 atom 28 type 1 force = -0.00007172 0.00009431 0.00624978 atom 29 type 1 force = 0.00144827 0.00283381 -0.01294136 atom 30 type 1 force = 0.00093472 0.00337079 -0.01346878 atom 31 type 1 force = -0.00147576 -0.00351900 -0.00078007 atom 32 type 1 force = 0.00081624 -0.00010681 0.00128317 atom 33 type 1 force = 0.00047653 0.00104533 -0.00403243 atom 34 type 1 force = -0.00099757 -0.00124368 0.00063603 atom 35 type 1 force = 0.00150162 -0.00089881 -0.00007050 atom 36 type 1 force = -0.00044988 -0.00227390 -0.00094998 atom 37 type 1 force = 0.00001034 0.00033968 0.00778330 atom 38 type 1 force = -0.00016894 0.00001186 0.00783788 atom 39 type 1 force = 0.00005655 -0.00001627 0.00615474 atom 40 type 1 force = -0.00015453 0.00004167 0.00644270 atom 41 type 1 force = 0.00106076 0.00168534 -0.01330491 atom 42 type 1 force = 0.00112964 0.00235025 -0.01279971 atom 43 type 1 force = -0.00050245 -0.00118196 -0.00027064 atom 44 type 1 force = 0.00030660 0.00081457 -0.00106047 atom 45 type 1 force = -0.00177152 -0.00112469 -0.00124618 atom 46 type 1 force = 0.00252685 0.00229271 -0.00207664 atom 47 type 1 force = 0.00161504 -0.00209015 0.00231572 atom 48 type 1 force = 0.00282452 0.00157220 -0.00132282 atom 49 type 2 force = 0.01441822 0.01145838 0.00555625 atom 50 type 2 force = -0.00670263 0.00225483 -0.00019118 atom 51 type 3 force = -0.00092341 -0.00478143 0.00241158 atom 52 type 3 force = -0.00751108 -0.00674863 0.00175052 atom 53 type 3 force = -0.00138760 -0.00432229 -0.00190873 atom 54 type 3 force = -0.00274015 -0.00532639 0.00006665 Total force = 0.028298 Total SCF correction = 0.000136 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.319E-04 4.940E-04 total stress (Ry/bohr**3) (kbar) P= -27.58 -0.00024561 0.00000216 -0.00001343 -36.13 0.32 -1.98 0.00000216 -0.00024877 -0.00001947 0.32 -36.60 -2.86 -0.00001343 -0.00001947 -0.00006803 -1.98 -2.86 -10.01 number of scf cycles = 29 number of bfgs steps = 28 energy old = -4875.9098551722 Ry energy new = -4875.9110928203 Ry CASE: energy _new < energy _old new trust radius = 0.1842794417 bohr new conv_thr = 0.0000000012 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.772275265 3.547635284 5.212144333 Ni 3.527763127 1.784913509 5.208367816 Ni 3.526990150 3.543378761 6.935009960 Ni 1.794167294 1.803351695 6.936434520 Ni 1.776400596 3.596534239 8.605345697 Ni 3.506855883 1.744613616 8.722295746 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.767154692 7.060478005 5.213705557 Ni 3.522086762 5.295179836 5.215174482 Ni 3.517876748 7.097965822 6.934963000 Ni 1.777039996 5.322155311 6.936594492 Ni 1.748569153 7.066647662 8.609690284 Ni 3.557318935 5.331736710 8.620293518 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.286193163 3.547547285 5.214881758 Ni 7.043316205 1.779036267 5.211051245 Ni 7.068207418 3.548845966 6.921422814 Ni 5.280910950 1.798873471 6.919697718 Ni 5.320317472 3.590138655 8.528959726 Ni 7.052353516 1.820327720 8.610545713 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.285222981 7.060479684 5.212993662 Ni 7.046781668 5.297484471 5.220450256 Ni 7.054122477 7.081615220 6.928910226 Ni 5.272258669 5.324380766 6.913459055 Ni 5.307562672 7.082696786 8.579933920 Ni 7.022606618 5.316296102 8.603978760 N 3.899977272 2.335597949 10.619414155 N 2.900994051 3.111830871 11.306839020 H 4.675910945 3.010320220 10.411539960 H 4.317118124 1.583009808 11.187544544 H 3.160121817 3.280962316 12.285284561 H 2.004568874 2.636370834 11.237260340 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001063 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001060 negative rho (up, down): 6.482E-04 5.248E-04 total cpu time spent up to now is 17351.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 8.597E-04 7.208E-04 total cpu time spent up to now is 17375.4 secs total energy = -4875.91122872 Ry Harris-Foulkes estimate = -4875.91285862 Ry estimated scf accuracy < 0.00916692 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 7.0 negative rho (up, down): 8.406E-04 7.217E-04 total cpu time spent up to now is 17389.1 secs total energy = -4875.89679583 Ry Harris-Foulkes estimate = -4875.92587608 Ry estimated scf accuracy < 2.78053377 Ry total magnetization = 29.76 Bohr mag/cell absolute magnetization = 34.56 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 8.1 negative rho (up, down): 8.741E-04 7.606E-04 total cpu time spent up to now is 17403.7 secs total energy = -4875.90873283 Ry Harris-Foulkes estimate = -4875.91513104 Ry estimated scf accuracy < 0.44861781 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 3.9 negative rho (up, down): 9.060E-04 7.943E-04 total cpu time spent up to now is 17415.2 secs total energy = -4875.91125396 Ry Harris-Foulkes estimate = -4875.91296155 Ry estimated scf accuracy < 0.05691300 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 1.0 negative rho (up, down): 7.554E-04 6.272E-04 total cpu time spent up to now is 17422.4 secs total energy = -4875.91182469 Ry Harris-Foulkes estimate = -4875.91245295 Ry estimated scf accuracy < 0.00933044 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.0 negative rho (up, down): 6.775E-04 5.424E-04 total cpu time spent up to now is 17430.2 secs total energy = -4875.91131694 Ry Harris-Foulkes estimate = -4875.91310002 Ry estimated scf accuracy < 0.03252905 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.2 negative rho (up, down): 6.662E-04 5.295E-04 total cpu time spent up to now is 17438.3 secs total energy = -4875.91214392 Ry Harris-Foulkes estimate = -4875.91240186 Ry estimated scf accuracy < 0.00397999 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 1.0 negative rho (up, down): 6.558E-04 5.184E-04 total cpu time spent up to now is 17445.5 secs total energy = -4875.91229373 Ry Harris-Foulkes estimate = -4875.91233943 Ry estimated scf accuracy < 0.00084548 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.1 negative rho (up, down): 6.488E-04 5.118E-04 total cpu time spent up to now is 17453.5 secs total energy = -4875.91228981 Ry Harris-Foulkes estimate = -4875.91241076 Ry estimated scf accuracy < 0.00247756 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 1.0 negative rho (up, down): 6.447E-04 5.067E-04 total cpu time spent up to now is 17460.7 secs total energy = -4875.91234210 Ry Harris-Foulkes estimate = -4875.91237492 Ry estimated scf accuracy < 0.00036632 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 1.0 negative rho (up, down): 6.409E-04 5.031E-04 total cpu time spent up to now is 17467.8 secs total energy = -4875.91235468 Ry Harris-Foulkes estimate = -4875.91237920 Ry estimated scf accuracy < 0.00042128 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 2.0 negative rho (up, down): 6.386E-04 5.005E-04 total cpu time spent up to now is 17475.8 secs total energy = -4875.91232279 Ry Harris-Foulkes estimate = -4875.91240941 Ry estimated scf accuracy < 0.00583320 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 1.0 negative rho (up, down): 6.372E-04 4.996E-04 total cpu time spent up to now is 17482.9 secs total energy = -4875.91234898 Ry Harris-Foulkes estimate = -4875.91240118 Ry estimated scf accuracy < 0.00490045 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 1.0 negative rho (up, down): 6.360E-04 4.984E-04 total cpu time spent up to now is 17490.1 secs total energy = -4875.91237740 Ry Harris-Foulkes estimate = -4875.91238175 Ry estimated scf accuracy < 0.00010108 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.978E-04 total cpu time spent up to now is 17497.3 secs total energy = -4875.91237726 Ry Harris-Foulkes estimate = -4875.91238594 Ry estimated scf accuracy < 0.00014172 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.970E-04 total cpu time spent up to now is 17504.5 secs total energy = -4875.91237948 Ry Harris-Foulkes estimate = -4875.91238423 Ry estimated scf accuracy < 0.00011081 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.0 negative rho (up, down): 6.340E-04 4.964E-04 total cpu time spent up to now is 17511.7 secs total energy = -4875.91238079 Ry Harris-Foulkes estimate = -4875.91238354 Ry estimated scf accuracy < 0.00008599 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 1.0 negative rho (up, down): 6.337E-04 4.960E-04 total cpu time spent up to now is 17518.8 secs total energy = -4875.91238192 Ry Harris-Foulkes estimate = -4875.91238311 Ry estimated scf accuracy < 0.00001934 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 6.336E-04 4.960E-04 total cpu time spent up to now is 17526.0 secs total energy = -4875.91238219 Ry Harris-Foulkes estimate = -4875.91238332 Ry estimated scf accuracy < 0.00002145 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 6.334E-04 4.958E-04 total cpu time spent up to now is 17533.2 secs total energy = -4875.91238262 Ry Harris-Foulkes estimate = -4875.91238315 Ry estimated scf accuracy < 0.00000958 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 1.0 negative rho (up, down): 6.332E-04 4.957E-04 total cpu time spent up to now is 17540.4 secs total energy = -4875.91238288 Ry Harris-Foulkes estimate = -4875.91238304 Ry estimated scf accuracy < 0.00000290 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 2.5 negative rho (up, down): 6.331E-04 4.955E-04 total cpu time spent up to now is 17548.7 secs total energy = -4875.91238288 Ry Harris-Foulkes estimate = -4875.91238314 Ry estimated scf accuracy < 0.00000569 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 1.0 negative rho (up, down): 6.329E-04 4.953E-04 total cpu time spent up to now is 17555.9 secs total energy = -4875.91238298 Ry Harris-Foulkes estimate = -4875.91238304 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 1.0 negative rho (up, down): 6.329E-04 4.952E-04 total cpu time spent up to now is 17563.1 secs total energy = -4875.91238289 Ry Harris-Foulkes estimate = -4875.91238316 Ry estimated scf accuracy < 0.00002851 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 1.0 negative rho (up, down): 6.328E-04 4.951E-04 total cpu time spent up to now is 17570.2 secs total energy = -4875.91238299 Ry Harris-Foulkes estimate = -4875.91238308 Ry estimated scf accuracy < 0.00000418 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 1.0 negative rho (up, down): 6.328E-04 4.951E-04 total cpu time spent up to now is 17577.4 secs total energy = -4875.91238301 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000088 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 1.0 negative rho (up, down): 6.327E-04 4.950E-04 total cpu time spent up to now is 17584.6 secs total energy = -4875.91238303 Ry Harris-Foulkes estimate = -4875.91238305 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-11, avg # of iterations = 1.0 negative rho (up, down): 6.327E-04 4.950E-04 total cpu time spent up to now is 17591.7 secs total energy = -4875.91238301 Ry Harris-Foulkes estimate = -4875.91238307 Ry estimated scf accuracy < 0.00000152 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-11, avg # of iterations = 1.0 negative rho (up, down): 6.327E-04 4.949E-04 total cpu time spent up to now is 17599.0 secs total energy = -4875.91238303 Ry Harris-Foulkes estimate = -4875.91238307 Ry estimated scf accuracy < 0.00000127 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-11, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.949E-04 total cpu time spent up to now is 17606.2 secs total energy = -4875.91238304 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-11, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.949E-04 total cpu time spent up to now is 17613.4 secs total energy = -4875.91238305 Ry Harris-Foulkes estimate = -4875.91238305 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17620.5 secs total energy = -4875.91238305 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17627.7 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17634.8 secs total energy = -4875.91238305 Ry Harris-Foulkes estimate = -4875.91238307 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17641.9 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17649.1 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17656.2 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17663.3 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17670.5 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17677.6 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.34E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17684.8 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 6.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17691.9 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-12, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17699.0 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17706.2 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17713.5 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.64E-13, avg # of iterations = 1.4 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17721.1 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17728.3 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.70E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17735.5 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17742.6 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 total cpu time spent up to now is 17749.7 secs total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.948E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7166 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 3 charge: 7.3373 magn: 0.6524 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6539 constr: 0.0000 atom: 5 charge: 7.3420 magn: 0.6153 constr: 0.0000 atom: 6 charge: 7.3419 magn: 0.6212 constr: 0.0000 atom: 7 charge: 7.3308 magn: 0.6104 constr: 0.0000 atom: 8 charge: 7.3297 magn: 0.6174 constr: 0.0000 atom: 9 charge: 7.2808 magn: 0.6430 constr: 0.0000 atom: 10 charge: 7.2850 magn: 0.6273 constr: 0.0000 atom: 11 charge: 7.0491 magn: 0.6783 constr: 0.0000 atom: 12 charge: 7.2378 magn: 0.5815 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7174 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6521 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6458 constr: 0.0000 atom: 17 charge: 7.3416 magn: 0.6200 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6087 constr: 0.0000 atom: 19 charge: 7.3328 magn: 0.6150 constr: 0.0000 atom: 20 charge: 7.3328 magn: 0.6180 constr: 0.0000 atom: 21 charge: 7.2980 magn: 0.6172 constr: 0.0000 atom: 22 charge: 7.2933 magn: 0.6337 constr: 0.0000 atom: 23 charge: 7.2664 magn: 0.7050 constr: 0.0000 atom: 24 charge: 7.2788 magn: 0.6925 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7211 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7183 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6527 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6458 constr: 0.0000 atom: 29 charge: 7.3418 magn: 0.6136 constr: 0.0000 atom: 30 charge: 7.3417 magn: 0.6228 constr: 0.0000 atom: 31 charge: 7.3315 magn: 0.6062 constr: 0.0000 atom: 32 charge: 7.3327 magn: 0.6234 constr: 0.0000 atom: 33 charge: 7.3083 magn: 0.6376 constr: 0.0000 atom: 34 charge: 7.3008 magn: 0.6373 constr: 0.0000 atom: 35 charge: 7.2312 magn: 0.6342 constr: 0.0000 atom: 36 charge: 7.2775 magn: 0.6830 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7183 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7204 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6525 constr: 0.0000 atom: 40 charge: 7.3376 magn: 0.6457 constr: 0.0000 atom: 41 charge: 7.3417 magn: 0.6139 constr: 0.0000 atom: 42 charge: 7.3417 magn: 0.6130 constr: 0.0000 atom: 43 charge: 7.3330 magn: 0.6112 constr: 0.0000 atom: 44 charge: 7.3355 magn: 0.6242 constr: 0.0000 atom: 45 charge: 7.3156 magn: 0.6346 constr: 0.0000 atom: 46 charge: 7.3080 magn: 0.6325 constr: 0.0000 atom: 47 charge: 7.2314 magn: 0.6948 constr: 0.0000 atom: 48 charge: 7.2741 magn: 0.7016 constr: 0.0000 atom: 49 charge: 0.4398 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.6955 magn: -0.0004 constr: 0.0000 atom: 51 charge: 0.0435 magn: -0.0010 constr: 0.0000 atom: 52 charge: 0.1620 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.2635 magn: 0.0000 constr: 0.0000 atom: 54 charge: 0.4403 magn: -0.0004 constr: 0.0000 total cpu time spent up to now is 17756.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7438 -13.5753 -7.4089 -7.2039 -6.5482 -6.2276 -5.5569 -4.2278 -3.7043 -3.6925 -3.6869 -3.6804 -3.0759 -2.9454 -2.9405 -2.9319 -2.8552 -2.6576 -2.4411 -2.4328 -2.4240 -2.4190 -2.2521 -2.2202 -2.2168 -2.1695 -2.1682 -2.1580 -2.1181 -2.1171 -2.0345 -2.0316 -2.0248 -1.9553 -1.7810 -1.7682 -1.7575 -1.7217 -1.7214 -1.5626 -1.5179 -1.4925 -1.4922 -1.4311 -1.3757 -1.3735 -1.3676 -1.3592 -1.3573 -1.3424 -1.2472 -1.2405 -1.2275 -1.2224 -1.2017 -1.1932 -1.0329 -0.9454 -0.9399 -0.9356 -0.9294 -0.9291 -0.9226 -0.9204 -0.9182 -0.8012 -0.7925 -0.7913 -0.7876 -0.7804 -0.7784 -0.7746 -0.7708 -0.7618 -0.7591 -0.7272 -0.7079 -0.6999 -0.6942 -0.6857 -0.6816 -0.6770 -0.6530 -0.6044 -0.5837 -0.5837 -0.5825 -0.5799 -0.5016 -0.4183 -0.4108 -0.4052 -0.3891 -0.3551 -0.3503 -0.3420 -0.3407 -0.2285 -0.2186 -0.2117 -0.2047 -0.1900 -0.1720 -0.1485 -0.1424 -0.1408 -0.0770 -0.0744 -0.0647 -0.0612 -0.0542 -0.0478 -0.0403 -0.0378 0.0108 0.0227 0.0341 0.0378 0.0423 0.0656 0.0763 0.0859 0.0924 0.1623 0.1637 0.1786 0.1828 0.1873 0.1989 0.2064 0.2202 0.3194 0.3239 0.3268 0.3489 0.3652 0.3674 0.4983 0.5173 0.5240 0.5383 0.5506 0.5797 0.6267 0.6274 0.6279 0.6282 0.6454 0.6720 0.6810 0.6841 0.6998 0.7058 0.7199 0.7215 0.7237 0.7515 0.7626 0.7881 0.8018 0.8253 0.8416 0.8484 0.8556 0.8713 0.9022 0.9070 0.9092 0.9224 0.9336 0.9392 0.9420 0.9449 0.9478 0.9765 0.9945 1.0020 1.0196 1.0234 1.0338 1.0368 1.0390 1.0480 1.0608 1.0971 1.1151 1.1199 1.1313 1.1362 1.1424 1.1519 1.1631 1.1731 1.1958 1.1984 1.1991 1.2161 1.2514 1.2983 1.3089 1.3114 1.3472 1.3597 1.3664 1.3695 1.3713 1.3743 1.3799 1.3870 1.3897 1.3935 1.4812 1.5246 1.5311 1.5425 1.5568 1.5676 1.5748 1.5761 1.5986 1.6297 1.6458 1.6800 1.6908 1.7076 1.7133 1.7200 1.7265 1.7339 1.7448 1.7481 1.7711 1.7776 1.7965 1.8062 1.8185 1.8654 1.8722 1.8742 1.8820 1.8920 1.8952 1.8957 1.9028 1.9077 1.9120 1.9257 1.9893 1.9965 2.0033 2.0120 2.0138 2.0166 2.0212 2.0268 2.0466 2.0489 2.1068 2.2770 2.2830 2.6121 2.6250 2.6399 2.6569 2.6643 2.6896 2.7262 2.7830 3.2287 3.2512 3.2650 3.2873 3.3488 3.4048 3.4362 3.4399 3.4507 3.7403 3.7576 3.7839 3.9728 4.3619 5.0023 5.3069 5.3197 5.3260 5.3606 5.3896 5.6276 5.9756 6.5079 6.5564 6.7298 6.8681 6.8952 6.9841 7.0101 7.0105 7.0372 7.0623 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7438 -13.5753 -7.4091 -7.2052 -6.2887 -6.1228 -5.2325 -5.1493 -4.2839 -3.9256 -3.4433 -3.4388 -3.1259 -2.9194 -2.8189 -2.8034 -2.8028 -2.7092 -2.5529 -2.5472 -2.5078 -2.4684 -2.2635 -2.2508 -2.2034 -2.1254 -2.0999 -2.0417 -2.0367 -1.9350 -1.9142 -1.9069 -1.8914 -1.8549 -1.7145 -1.6619 -1.6420 -1.6182 -1.6093 -1.5852 -1.5713 -1.5627 -1.5453 -1.4646 -1.4417 -1.3689 -1.3379 -1.3355 -1.3292 -1.3213 -1.3103 -1.2888 -1.2744 -1.2315 -1.2283 -1.2155 -1.1858 -1.1691 -1.1520 -1.1391 -1.1346 -1.1257 -1.0683 -1.0580 -1.0433 -0.9672 -0.8833 -0.8773 -0.8136 -0.8029 -0.7756 -0.7573 -0.7543 -0.7532 -0.7423 -0.7408 -0.7306 -0.7255 -0.6825 -0.6108 -0.5726 -0.5545 -0.5317 -0.5170 -0.4931 -0.4706 -0.4490 -0.4417 -0.3954 -0.3824 -0.3574 -0.3526 -0.3477 -0.3429 -0.3216 -0.3135 -0.2989 -0.2827 -0.2486 -0.2143 -0.2026 -0.1440 -0.1005 -0.0956 -0.0767 -0.0750 -0.0698 -0.0588 -0.0504 -0.0415 -0.0350 -0.0303 -0.0064 0.0247 0.0541 0.0658 0.0765 0.0987 0.1040 0.1312 0.1390 0.1517 0.1581 0.1645 0.1668 0.1753 0.2067 0.2198 0.2639 0.2752 0.2903 0.2970 0.3046 0.3112 0.3208 0.3246 0.3528 0.3583 0.3713 0.4584 0.4716 0.4799 0.4991 0.5089 0.5153 0.5210 0.5324 0.5369 0.5482 0.5630 0.5703 0.5757 0.6063 0.6119 0.6689 0.7279 0.7376 0.7532 0.7589 0.7698 0.7782 0.7805 0.7896 0.7914 0.7962 0.8062 0.8171 0.8455 0.9200 0.9289 0.9403 0.9420 0.9763 0.9835 0.9943 1.0059 1.0530 1.0613 1.0695 1.0784 1.0912 1.1156 1.1361 1.1517 1.1591 1.1785 1.1832 1.2085 1.2461 1.2544 1.2790 1.2868 1.2978 1.3087 1.3181 1.3229 1.3315 1.3455 1.3495 1.3570 1.3788 1.3882 1.4066 1.4129 1.4196 1.4280 1.4330 1.4477 1.4560 1.5103 1.5162 1.5311 1.5334 1.5413 1.5463 1.5527 1.5595 1.5849 1.6053 1.6095 1.6348 1.6387 1.6419 1.6465 1.6806 1.7032 1.7075 1.7107 1.7160 1.7196 1.7321 1.7411 1.7450 1.7519 1.7623 1.7657 1.7785 1.7955 1.8043 1.8164 1.8206 1.8273 1.8300 1.8383 1.8417 1.8621 1.8652 1.8900 1.9023 1.9083 1.9090 1.9234 1.9545 1.9969 2.0164 2.0254 2.0584 2.0654 2.1210 2.2969 2.3023 2.3452 2.3505 2.4941 2.5049 2.5507 2.5780 2.5956 2.7639 2.9856 3.5278 3.5790 3.7270 3.7688 3.7962 3.8849 4.0610 4.2170 4.7386 4.8337 4.9439 5.1028 5.1131 5.1436 5.2977 5.3656 5.4537 5.6475 5.7951 6.1635 6.2139 6.3347 6.6736 6.8203 6.8789 6.9451 7.0283 7.1656 7.2944 7.3688 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7437 -13.5759 -7.4083 -7.2086 -6.2372 -5.8155 -4.9180 -4.8401 -4.8367 -4.0280 -4.0194 -3.9705 -3.6612 -3.3470 -3.0270 -2.9360 -2.7428 -2.5549 -2.3408 -2.2825 -2.2708 -2.0389 -2.0203 -2.0158 -2.0082 -1.9652 -1.9362 -1.9118 -1.8795 -1.8679 -1.8497 -1.8339 -1.7984 -1.7620 -1.6290 -1.6215 -1.5985 -1.5931 -1.5569 -1.5555 -1.5381 -1.4948 -1.4773 -1.4703 -1.4525 -1.4476 -1.4290 -1.4160 -1.3891 -1.3864 -1.3720 -1.3667 -1.3257 -1.3222 -1.3199 -1.3138 -1.2733 -1.2409 -1.2378 -1.2203 -1.1619 -1.1587 -1.0316 -1.0302 -0.9986 -0.9978 -0.9710 -0.9099 -0.9072 -0.8676 -0.8555 -0.8473 -0.7978 -0.7855 -0.7779 -0.7489 -0.7237 -0.7123 -0.6124 -0.5787 -0.5628 -0.5583 -0.5548 -0.5474 -0.5397 -0.5184 -0.4728 -0.4708 -0.4510 -0.4477 -0.4457 -0.3845 -0.3653 -0.3648 -0.2733 -0.2341 -0.2298 -0.1769 -0.1543 -0.1472 -0.1323 -0.1000 -0.0971 -0.0908 -0.0714 -0.0657 -0.0543 -0.0378 -0.0234 -0.0024 -0.0001 0.0084 0.0117 0.0150 0.0956 0.0990 0.1092 0.1250 0.1336 0.1553 0.1613 0.1670 0.1718 0.1823 0.1874 0.2072 0.2123 0.2169 0.2325 0.2424 0.2753 0.2782 0.2832 0.2969 0.3062 0.3336 0.3416 0.3470 0.3559 0.3759 0.4214 0.4506 0.4705 0.4778 0.4902 0.5131 0.5151 0.5420 0.5579 0.5636 0.5843 0.5848 0.5899 0.5959 0.5999 0.6182 0.6443 0.6909 0.7277 0.7333 0.7826 0.7872 0.7992 0.8057 0.8124 0.8246 0.8254 0.8328 0.8433 0.8462 0.8512 0.8867 0.9124 0.9330 0.9528 0.9565 0.9942 1.0087 1.0134 1.0170 1.0212 1.0924 1.0970 1.1065 1.1128 1.1204 1.1472 1.1762 1.1857 1.1894 1.2256 1.2315 1.2353 1.2391 1.2527 1.2571 1.2619 1.2637 1.2907 1.3084 1.3205 1.3514 1.3603 1.4083 1.4128 1.4236 1.4281 1.4323 1.4377 1.4679 1.4783 1.4884 1.4926 1.4949 1.5102 1.5203 1.5315 1.5383 1.5606 1.5684 1.5974 1.6223 1.6418 1.6572 1.6746 1.6810 1.7216 1.7447 1.7466 1.7602 1.7708 1.7819 1.7846 1.7861 1.8029 1.8127 1.8134 1.8188 1.8252 1.8316 1.8494 1.8656 1.8825 1.8854 1.8945 1.8986 1.9024 1.9033 1.9126 1.9159 1.9193 1.9225 1.9337 1.9376 1.9439 1.9675 2.0033 2.0077 2.0162 2.0755 2.5048 2.5546 2.6122 2.6198 2.7353 3.0613 3.2747 3.3073 3.7148 3.7209 3.9449 4.0226 4.0343 4.0594 4.3075 4.3379 4.4077 4.4335 4.4411 4.5941 4.5988 4.6680 5.2973 5.5046 5.6127 5.6479 5.6684 5.6809 5.7808 6.0337 6.0851 6.0936 6.2676 6.4427 6.5119 6.5898 6.6559 6.7104 6.9456 6.9681 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7437 -13.5759 -7.4080 -7.2076 -6.2801 -6.1225 -5.2333 -5.1508 -4.2865 -3.9284 -3.4462 -3.4328 -3.1354 -2.9039 -2.8187 -2.8046 -2.7997 -2.7165 -2.5529 -2.5465 -2.5101 -2.4630 -2.2631 -2.2519 -2.2010 -2.1234 -2.1041 -2.0457 -2.0358 -1.9351 -1.9165 -1.9061 -1.8930 -1.8501 -1.7116 -1.6627 -1.6411 -1.6184 -1.6098 -1.5829 -1.5748 -1.5633 -1.5465 -1.4616 -1.4451 -1.3710 -1.3377 -1.3320 -1.3287 -1.3242 -1.3094 -1.2876 -1.2735 -1.2330 -1.2267 -1.2184 -1.1843 -1.1706 -1.1525 -1.1426 -1.1329 -1.1220 -1.0695 -1.0564 -1.0449 -0.9670 -0.8869 -0.8722 -0.8134 -0.8018 -0.7752 -0.7606 -0.7578 -0.7497 -0.7425 -0.7394 -0.7307 -0.7238 -0.6854 -0.6102 -0.5710 -0.5554 -0.5295 -0.5216 -0.4933 -0.4712 -0.4497 -0.4409 -0.3956 -0.3824 -0.3540 -0.3525 -0.3485 -0.3436 -0.3222 -0.3164 -0.3025 -0.2805 -0.2524 -0.2120 -0.2019 -0.1391 -0.1053 -0.0903 -0.0805 -0.0747 -0.0731 -0.0612 -0.0543 -0.0489 -0.0304 -0.0275 0.0087 0.0141 0.0514 0.0708 0.0795 0.1024 0.1043 0.1170 0.1492 0.1511 0.1617 0.1634 0.1665 0.1724 0.2048 0.2197 0.2608 0.2761 0.2880 0.2927 0.3070 0.3121 0.3225 0.3253 0.3537 0.3630 0.3721 0.4531 0.4715 0.4830 0.4999 0.5091 0.5166 0.5201 0.5335 0.5363 0.5488 0.5639 0.5699 0.5743 0.6070 0.6141 0.6667 0.7271 0.7431 0.7512 0.7592 0.7676 0.7788 0.7805 0.7873 0.7915 0.7954 0.8066 0.8144 0.8463 0.9177 0.9286 0.9385 0.9441 0.9734 0.9816 0.9890 1.0148 1.0567 1.0614 1.0751 1.0784 1.0925 1.1127 1.1372 1.1542 1.1574 1.1760 1.1861 1.2049 1.2440 1.2563 1.2775 1.2895 1.2976 1.3064 1.3179 1.3270 1.3301 1.3434 1.3488 1.3576 1.3720 1.3885 1.4070 1.4147 1.4198 1.4271 1.4346 1.4458 1.4557 1.5086 1.5158 1.5266 1.5354 1.5415 1.5463 1.5512 1.5583 1.5857 1.6067 1.6153 1.6331 1.6398 1.6418 1.6485 1.6796 1.7027 1.7071 1.7115 1.7154 1.7200 1.7325 1.7396 1.7447 1.7519 1.7610 1.7658 1.7808 1.7952 1.8045 1.8172 1.8210 1.8272 1.8298 1.8377 1.8418 1.8592 1.8652 1.8910 1.9011 1.9071 1.9090 1.9239 1.9543 1.9948 2.0151 2.0272 2.0588 2.0651 2.1215 2.2948 2.3055 2.3456 2.3501 2.4907 2.5085 2.5320 2.5838 2.6007 2.7733 2.9848 3.5360 3.5712 3.7329 3.7638 3.7930 3.8573 4.0678 4.2271 4.7571 4.8181 4.9485 5.1043 5.1122 5.1395 5.2506 5.3824 5.4752 5.6177 5.8205 6.1373 6.2179 6.3246 6.6720 6.8121 6.8862 6.9244 7.0513 7.1898 7.2990 7.3611 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7437 -13.5758 -7.4083 -7.2083 -6.2376 -5.8148 -4.9171 -4.8435 -4.8348 -4.0377 -4.0133 -3.9690 -3.6590 -3.3433 -3.0424 -2.9304 -2.7280 -2.5613 -2.3414 -2.2829 -2.2739 -2.0394 -2.0194 -2.0147 -2.0080 -1.9674 -1.9324 -1.9127 -1.8797 -1.8694 -1.8492 -1.8334 -1.7984 -1.7609 -1.6274 -1.6215 -1.6034 -1.5910 -1.5585 -1.5558 -1.5370 -1.4915 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0.9634 0.9908 1.0060 1.0086 1.0134 1.0293 1.0902 1.0972 1.0998 1.1125 1.1258 1.1446 1.1750 1.1797 1.1930 1.2163 1.2342 1.2372 1.2403 1.2503 1.2556 1.2606 1.2651 1.2949 1.3063 1.3131 1.3526 1.3601 1.4099 1.4130 1.4205 1.4271 1.4331 1.4471 1.4654 1.4832 1.4858 1.4899 1.4975 1.5082 1.5212 1.5330 1.5390 1.5529 1.5632 1.5958 1.6254 1.6506 1.6590 1.6738 1.6855 1.7204 1.7346 1.7455 1.7609 1.7715 1.7805 1.7844 1.7893 1.8045 1.8110 1.8143 1.8209 1.8247 1.8322 1.8445 1.8716 1.8820 1.8841 1.8937 1.8991 1.9028 1.9048 1.9119 1.9137 1.9213 1.9237 1.9343 1.9382 1.9416 1.9665 1.9993 2.0144 2.0184 2.0673 2.4948 2.5746 2.6069 2.6150 2.7449 3.0419 3.2678 3.3030 3.7132 3.7264 3.9268 4.0305 4.0554 4.0943 4.3012 4.3296 4.3813 4.4369 4.4633 4.5751 4.5994 4.6636 5.2886 5.5787 5.6283 5.6499 5.6682 5.6802 5.7875 6.0465 6.0811 6.1017 6.2006 6.4313 6.5198 6.5874 6.6002 6.6782 6.9499 6.9830 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.7360 -13.5713 -7.4031 -7.2010 -6.5963 -6.2326 -5.6030 -4.2601 -3.7102 -3.7013 -3.6954 -3.6893 -3.0345 -2.9240 -2.9190 -2.9112 -2.8103 -2.5588 -2.1013 -2.0941 -2.0800 -2.0758 -1.9777 -1.9260 -1.9225 -1.9176 -1.9109 -1.9089 -1.8905 -1.8659 -1.8616 -1.8491 -1.8486 -1.8106 -1.3926 -1.3707 -1.2680 -1.2189 -1.2003 -1.1757 -1.1738 -1.1588 -1.1587 -1.0639 -1.0577 -1.0517 -1.0138 -0.8835 -0.8738 -0.8688 -0.8545 -0.8253 -0.7931 -0.7918 -0.7740 -0.7126 -0.5863 -0.5632 -0.5562 -0.5303 -0.5177 -0.4321 -0.3440 -0.3374 -0.3370 -0.3281 -0.2542 -0.2526 -0.2475 -0.2409 -0.2291 -0.2266 -0.2192 -0.2121 -0.2065 -0.2033 -0.1948 -0.1645 -0.1552 -0.1226 -0.1019 -0.0999 -0.0971 -0.0877 -0.0325 -0.0321 -0.0318 -0.0308 0.0899 0.0973 0.1023 0.1154 0.1240 0.1327 0.1352 0.1392 0.1445 0.3040 0.3058 0.3345 0.3357 0.3760 0.3861 0.4048 0.4247 0.4562 0.4693 0.4845 0.4939 0.5091 0.5143 0.5187 0.5333 0.5525 0.6128 0.6252 0.6363 0.6369 0.6438 0.6523 0.7061 0.7407 0.7419 0.7461 0.7553 0.7623 0.7667 0.8054 0.8075 0.8122 0.8329 0.9182 0.9398 0.9562 0.9637 0.9700 0.9722 0.9735 0.9892 1.0731 1.0766 1.1489 1.1757 1.2531 1.2694 1.3085 1.3168 1.3358 1.3424 1.3432 1.3433 1.3442 1.3469 1.3566 1.3662 1.3937 1.4074 1.4080 1.4124 1.4240 1.4265 1.4420 1.4581 1.4970 1.5030 1.5098 1.5154 1.5232 1.5275 1.5449 1.5742 1.5920 1.5988 1.6237 1.6283 1.6428 1.6439 1.6486 1.6516 1.6561 1.6868 1.7042 1.7088 1.7157 1.7462 1.7489 1.7535 1.7625 1.7652 1.7674 1.7770 1.7980 1.8165 1.8318 1.8428 1.8492 1.8542 1.8632 1.8968 1.9140 1.9333 1.9531 1.9625 1.9936 2.0002 2.0376 2.0836 2.1015 2.1101 2.1110 2.1133 2.1167 2.1180 2.1241 2.1343 2.1364 2.1526 2.1945 2.1961 2.2081 2.2533 2.2843 2.3109 2.3978 2.4439 2.4524 2.4629 2.4935 2.4955 2.5005 2.5050 2.5129 2.5209 2.5265 2.5329 2.5383 2.5436 2.5500 2.5526 2.5761 2.5779 2.6280 2.6425 2.6465 2.6540 2.6578 2.6615 2.6806 2.7465 2.7777 2.7791 2.7824 2.7993 2.8039 2.8085 2.8088 2.8127 2.8255 2.9386 2.9817 2.9947 3.0212 3.0924 3.1200 3.1882 3.2018 3.2096 3.2396 3.4443 3.6621 3.6718 3.6877 3.7428 3.9020 3.9060 3.9135 3.9251 4.1691 4.1890 4.2116 4.3026 4.4150 5.0050 5.3422 5.3510 5.5551 5.6073 5.6345 5.8440 5.9815 6.4912 6.6624 6.8208 6.9526 6.9856 7.0214 7.1262 7.1587 7.1857 7.2084 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.7360 -13.5714 -7.4034 -7.2022 -6.3075 -6.1548 -5.2779 -5.1934 -4.3170 -3.9514 -3.4349 -3.4310 -3.1120 -2.8532 -2.7438 -2.7266 -2.7223 -2.6264 -2.4351 -2.3392 -2.3295 -2.3021 -1.9448 -1.9386 -1.9181 -1.8925 -1.8698 -1.7717 -1.7179 -1.6761 -1.6722 -1.6625 -1.5200 -1.5007 -1.3503 -1.2343 -1.2227 -1.2139 -1.2070 -1.1866 -1.1012 -1.0771 -1.0697 -1.0631 -1.0570 -1.0468 -1.0032 -0.8798 -0.8661 -0.8143 -0.8052 -0.7861 -0.7778 -0.7723 -0.7615 -0.7527 -0.7498 -0.7085 -0.7002 -0.6883 -0.6823 -0.6619 -0.5967 -0.5433 -0.4934 -0.4703 -0.3772 -0.3523 -0.3481 -0.3317 -0.3188 -0.2816 -0.2722 -0.2597 -0.2411 -0.2307 -0.2198 -0.2180 -0.1886 -0.1180 -0.0154 0.0082 0.0179 0.0421 0.0482 0.0541 0.0641 0.0865 0.1242 0.1356 0.1387 0.1607 0.1733 0.1770 0.1835 0.1857 0.2710 0.2782 0.3010 0.3245 0.4243 0.4463 0.4543 0.4599 0.4680 0.4744 0.4904 0.4976 0.5134 0.5221 0.5269 0.5306 0.5584 0.5962 0.6231 0.6368 0.6428 0.6479 0.6928 0.6993 0.7322 0.7341 0.7375 0.7445 0.7724 0.7877 0.8039 0.8127 0.8199 0.8355 0.9155 0.9299 0.9363 0.9548 0.9611 0.9777 0.9857 1.0122 1.0769 1.0780 1.0854 1.1085 1.1218 1.1330 1.1460 1.1493 1.1681 1.1720 1.1817 1.1894 1.2071 1.2215 1.2380 1.2549 1.2627 1.3256 1.3412 1.3492 1.3559 1.3632 1.3815 1.4033 1.4071 1.4116 1.4235 1.4338 1.4897 1.5028 1.5184 1.5320 1.5462 1.5528 1.5641 1.5741 1.6051 1.6156 1.6428 1.6851 1.6954 1.7056 1.7098 1.7261 1.7484 1.7796 1.8009 1.8048 1.8168 1.8370 1.8461 1.8635 1.8746 1.9018 1.9177 1.9424 1.9565 1.9903 1.9948 1.9966 2.0024 2.0317 2.0449 2.0543 2.0670 2.0942 2.0987 2.1157 2.1266 2.1398 2.1630 2.1664 2.1828 2.1873 2.1912 2.2021 2.2060 2.2087 2.2255 2.2455 2.2846 2.3019 2.3357 2.3410 2.3476 2.3518 2.3638 2.3773 2.3856 2.3965 2.4027 2.4109 2.4152 2.4254 2.4364 2.4393 2.4536 2.4724 2.5013 2.5078 2.5189 2.5424 2.5555 2.5650 2.5682 2.5764 2.5828 2.5908 2.6011 2.6174 2.6245 2.6585 2.6643 2.6686 2.6891 2.7388 2.7822 2.8056 2.8125 2.8558 2.9035 2.9104 2.9241 2.9389 2.9429 3.0331 3.0476 3.0638 3.1076 3.1550 3.2637 3.4498 3.7974 3.8604 3.9740 4.1092 4.1219 4.1665 4.3305 4.5894 4.9331 5.0187 5.0651 5.3539 5.4251 5.4394 5.4542 5.5545 5.6101 5.8213 6.0260 6.2143 6.3248 6.3477 6.8183 6.8939 6.9612 7.0155 7.1424 7.2831 7.3398 7.3750 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.7359 -13.5720 -7.4025 -7.2058 -6.2382 -5.8623 -4.9588 -4.8786 -4.8748 -4.0446 -4.0370 -3.9807 -3.6725 -3.2966 -2.9716 -2.8861 -2.6384 -2.3831 -2.2158 -2.1121 -2.0999 -1.7201 -1.6999 -1.6949 -1.6858 -1.6792 -1.6355 -1.6156 -1.6138 -1.5901 -1.5793 -1.5277 -1.4960 -1.4669 -1.2140 -1.2111 -1.2063 -1.1928 -1.1730 -1.1712 -1.1056 -1.0951 -1.0552 -1.0279 -1.0127 -1.0050 -0.9923 -0.9753 -0.9560 -0.9513 -0.9426 -0.9198 -0.8422 -0.8414 -0.8158 -0.7946 -0.7769 -0.7554 -0.7526 -0.6910 -0.6355 -0.6332 -0.6269 -0.5917 -0.5901 -0.5722 -0.5476 -0.5021 -0.4489 -0.4422 -0.3270 -0.3202 -0.3008 -0.2789 -0.2739 -0.2498 -0.2295 -0.2269 -0.1719 -0.1541 -0.1264 -0.0802 -0.0759 -0.0689 -0.0356 -0.0122 0.0694 0.0727 0.1305 0.1324 0.1601 0.1664 0.2127 0.2133 0.2821 0.3240 0.3612 0.3650 0.3665 0.3872 0.3980 0.4042 0.4211 0.4271 0.4474 0.5010 0.5093 0.5114 0.5188 0.5333 0.5401 0.5412 0.5481 0.5576 0.5961 0.6103 0.6473 0.7266 0.7386 0.7472 0.7606 0.7872 0.7979 0.8052 0.8097 0.8281 0.8302 0.8371 0.8441 0.8544 0.9125 0.9172 0.9387 0.9499 0.9596 0.9759 0.9817 0.9857 0.9892 1.0072 1.0180 1.0765 1.1022 1.1120 1.1199 1.1278 1.1396 1.1468 1.1580 1.1595 1.1627 1.1863 1.1959 1.2430 1.2461 1.2510 1.2608 1.2779 1.3597 1.3720 1.4004 1.4062 1.4306 1.4483 1.4514 1.4588 1.4614 1.4716 1.4772 1.5036 1.5048 1.5586 1.5645 1.5785 1.5833 1.5951 1.6193 1.6503 1.6545 1.6600 1.6632 1.7126 1.7189 1.7241 1.7302 1.7483 1.7516 1.8131 1.8526 1.8601 1.8654 1.8734 1.8850 1.9079 1.9123 1.9176 1.9296 1.9389 1.9405 1.9667 1.9758 2.0079 2.0338 2.0469 2.0518 2.0768 2.0924 2.1007 2.1320 2.1441 2.1500 2.1541 2.1601 2.1652 2.1867 2.1969 2.2070 2.2087 2.2340 2.2419 2.2595 2.2948 2.2991 2.3170 2.3627 2.3838 2.4007 2.4228 2.4465 2.4713 2.4763 2.4895 2.4981 2.5042 2.5122 2.5253 2.5298 2.5321 2.5336 2.5462 2.5666 2.5998 2.6196 2.6331 2.6354 2.6459 2.6536 2.6550 2.6631 2.6720 2.6759 2.6861 2.6965 2.7036 2.7139 2.7342 2.7387 2.7816 2.7913 2.8056 3.0190 3.0393 3.1330 3.1513 3.1724 3.4351 3.7173 3.7478 4.1651 4.1779 4.2367 4.3124 4.4298 4.4475 4.6032 4.6547 4.6623 4.6765 4.6930 4.8466 4.8603 4.8870 5.3594 5.6423 5.7697 5.8832 5.9097 5.9173 5.9762 6.1465 6.3422 6.3529 6.3641 6.4817 6.6240 6.6936 6.7979 6.8568 7.1317 7.1623 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.7360 -13.5720 -7.4022 -7.2049 -6.2997 -6.1531 -5.2789 -5.1950 -4.3197 -3.9543 -3.4378 -3.4250 -3.1221 -2.8357 -2.7426 -2.7261 -2.7218 -2.6352 -2.4334 -2.3382 -2.3298 -2.3002 -1.9450 -1.9387 -1.9153 -1.8954 -1.8737 -1.7740 -1.7188 -1.6755 -1.6703 -1.6605 -1.5192 -1.5014 -1.3480 -1.2370 -1.2227 -1.2146 -1.2041 -1.1890 -1.1012 -1.0805 -1.0692 -1.0624 -1.0555 -1.0470 -1.0023 -0.8782 -0.8672 -0.8132 -0.8040 -0.7859 -0.7790 -0.7727 -0.7612 -0.7534 -0.7491 -0.7118 -0.6993 -0.6906 -0.6784 -0.6632 -0.5980 -0.5464 -0.4943 -0.4691 -0.3764 -0.3544 -0.3486 -0.3331 -0.3172 -0.2806 -0.2719 -0.2606 -0.2448 -0.2300 -0.2235 -0.2138 -0.1860 -0.1165 -0.0153 0.0104 0.0155 0.0417 0.0471 0.0568 0.0623 0.0889 0.1245 0.1367 0.1413 0.1598 0.1718 0.1736 0.1815 0.1866 0.2686 0.2804 0.2979 0.3277 0.4313 0.4456 0.4534 0.4574 0.4692 0.4731 0.4882 0.4935 0.5117 0.5131 0.5281 0.5335 0.5727 0.5849 0.6249 0.6442 0.6454 0.6494 0.6894 0.6985 0.7308 0.7340 0.7355 0.7452 0.7727 0.7881 0.7928 0.8156 0.8273 0.8324 0.9150 0.9306 0.9355 0.9562 0.9610 0.9780 0.9909 1.0123 1.0726 1.0778 1.0862 1.1108 1.1201 1.1335 1.1444 1.1489 1.1700 1.1774 1.1787 1.1897 1.2048 1.2165 1.2408 1.2563 1.2646 1.3279 1.3366 1.3521 1.3531 1.3644 1.3836 1.3997 1.4063 1.4089 1.4278 1.4311 1.4807 1.4992 1.5220 1.5321 1.5452 1.5536 1.5625 1.5852 1.6026 1.6162 1.6473 1.6829 1.6943 1.7012 1.7113 1.7251 1.7541 1.7810 1.8008 1.8013 1.8188 1.8290 1.8508 1.8638 1.8762 1.8988 1.9199 1.9402 1.9554 1.9865 1.9944 1.9966 2.0041 2.0285 2.0429 2.0552 2.0729 2.0943 2.0969 2.1155 2.1241 2.1371 2.1642 2.1725 2.1823 2.1859 2.1886 2.2006 2.2061 2.2088 2.2260 2.2501 2.2805 2.3088 2.3361 2.3394 2.3469 2.3528 2.3642 2.3774 2.3827 2.3961 2.4042 2.4081 2.4166 2.4283 2.4320 2.4394 2.4555 2.4727 2.4986 2.5048 2.5236 2.5419 2.5556 2.5660 2.5679 2.5759 2.5817 2.5916 2.5998 2.6167 2.6244 2.6584 2.6637 2.6696 2.6896 2.7296 2.7880 2.8047 2.8137 2.8559 2.9002 2.9120 2.9248 2.9372 2.9453 3.0263 3.0454 3.0617 3.1111 3.1595 3.2721 3.4501 3.8057 3.8541 3.9680 4.0867 4.1301 4.1604 4.3402 4.5942 4.9600 5.0076 5.0544 5.3515 5.3879 5.4396 5.4546 5.5623 5.6449 5.7838 6.0448 6.1964 6.3151 6.3461 6.8353 6.8627 6.9592 7.0090 7.1634 7.2723 7.3601 7.3948 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.7359 -13.5719 -7.4025 -7.2055 -6.2387 -5.8617 -4.9581 -4.8814 -4.8732 -4.0538 -4.0309 -3.9793 -3.6706 -3.2930 -2.9889 -2.8797 -2.6200 -2.3913 -2.2187 -2.1126 -2.1027 -1.7154 -1.7002 -1.6950 -1.6852 -1.6787 -1.6347 -1.6170 -1.6150 -1.5916 -1.5816 -1.5263 -1.4960 -1.4666 -1.2149 -1.2105 -1.2052 -1.1935 -1.1747 -1.1708 -1.1024 -1.0832 -1.0592 -1.0308 -1.0124 -1.0037 -0.9958 -0.9754 -0.9564 -0.9515 -0.9439 -0.9156 -0.8426 -0.8411 -0.8163 -0.7988 -0.7769 -0.7603 -0.7488 -0.6925 -0.6394 -0.6320 -0.6282 -0.5962 -0.5917 -0.5724 -0.5310 -0.5028 -0.4556 -0.4393 -0.3326 -0.3263 -0.2993 -0.2792 -0.2730 -0.2406 -0.2296 -0.2236 -0.1722 -0.1545 -0.1219 -0.0835 -0.0753 -0.0656 -0.0413 -0.0159 0.0682 0.0740 0.1296 0.1319 0.1609 0.1658 0.2130 0.2140 0.2824 0.3243 0.3578 0.3676 0.3696 0.3895 0.3967 0.4046 0.4217 0.4256 0.4458 0.4962 0.5107 0.5168 0.5213 0.5331 0.5380 0.5418 0.5517 0.5558 0.5896 0.6159 0.6447 0.7163 0.7397 0.7459 0.7611 0.7762 0.7906 0.8034 0.8163 0.8261 0.8291 0.8387 0.8514 0.8789 0.9123 0.9310 0.9439 0.9524 0.9615 0.9742 0.9806 0.9837 0.9871 1.0085 1.0201 1.0590 1.1023 1.1128 1.1195 1.1260 1.1375 1.1434 1.1596 1.1626 1.1658 1.1848 1.2000 1.2337 1.2452 1.2489 1.2614 1.2802 1.3515 1.3767 1.4028 1.4072 1.4264 1.4466 1.4532 1.4584 1.4623 1.4671 1.4996 1.5036 1.5092 1.5496 1.5699 1.5798 1.5829 1.5942 1.6214 1.6460 1.6512 1.6592 1.6610 1.7018 1.7209 1.7258 1.7349 1.7476 1.7509 1.8081 1.8480 1.8572 1.8702 1.8736 1.8831 1.8999 1.9157 1.9188 1.9298 1.9345 1.9530 1.9650 1.9709 2.0125 2.0335 2.0429 2.0532 2.0785 2.0938 2.1096 2.1234 2.1423 2.1488 2.1527 2.1610 2.1664 2.1759 2.1983 2.2081 2.2173 2.2282 2.2444 2.2566 2.2972 2.3007 2.3167 2.3731 2.3805 2.4004 2.4132 2.4505 2.4672 2.4791 2.4920 2.5005 2.5022 2.5114 2.5243 2.5288 2.5302 2.5354 2.5478 2.5640 2.6105 2.6182 2.6287 2.6363 2.6435 2.6537 2.6572 2.6622 2.6708 2.6766 2.6856 2.6948 2.7076 2.7132 2.7316 2.7432 2.7809 2.7906 2.7985 3.0132 3.0423 3.1448 3.1505 3.1760 3.4158 3.7111 3.7448 4.1642 4.1818 4.2218 4.3669 4.4355 4.4449 4.5913 4.6417 4.6596 4.6771 4.6969 4.8146 4.8670 4.9057 5.3503 5.7207 5.7845 5.8861 5.9042 5.9093 5.9850 6.1711 6.2954 6.3489 6.3531 6.4967 6.5637 6.6788 6.7893 6.8143 7.1302 7.1583 the Fermi energy is 2.4612 ev ! total energy = -4875.91238306 Ry Harris-Foulkes estimate = -4875.91238306 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70693.76589065 Ry hartree contribution = 35886.28916547 Ry xc contribution = -2022.11077215 Ry ewald contribution = 31955.98483887 Ry Dispersion Correction = -2.24823889 Ry smearing contrib. (-TS) = -0.06148571 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 51 iterations negative rho (up, down): 6.326E-04 4.948E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00002864 0.00040639 0.00781568 atom 2 type 1 force = -0.00026517 -0.00003866 0.00774262 atom 3 type 1 force = -0.00012025 0.00007023 0.00622984 atom 4 type 1 force = 0.00016209 0.00011960 0.00733665 atom 5 type 1 force = 0.00115791 0.00261338 -0.01359751 atom 6 type 1 force = 0.00026728 0.00280139 -0.01283353 atom 7 type 1 force = -0.00066746 -0.00312753 -0.00042438 atom 8 type 1 force = -0.00055363 -0.00023038 0.00048341 atom 9 type 1 force = -0.00145647 0.00002895 -0.00081620 atom 10 type 1 force = -0.00138723 -0.00048480 0.00016515 atom 11 type 1 force = -0.00461756 -0.00252127 0.00150323 atom 12 type 1 force = -0.00109031 0.00398522 0.00116553 atom 13 type 1 force = -0.00004503 -0.00016747 0.00783952 atom 14 type 1 force = 0.00027631 0.00001896 0.00787977 atom 15 type 1 force = -0.00003100 0.00005731 0.00648623 atom 16 type 1 force = 0.00017634 0.00007455 0.00633464 atom 17 type 1 force = 0.00061386 0.00126029 -0.01214492 atom 18 type 1 force = 0.00067439 0.00296603 -0.01264293 atom 19 type 1 force = 0.00065618 -0.00129095 -0.00027300 atom 20 type 1 force = -0.00025944 0.00155036 -0.00130431 atom 21 type 1 force = 0.00249074 -0.00221690 -0.00033012 atom 22 type 1 force = 0.00156518 -0.00105673 -0.00369427 atom 23 type 1 force = -0.00064775 -0.00202736 0.00230249 atom 24 type 1 force = -0.00225566 0.00022436 -0.00230757 atom 25 type 1 force = -0.00000344 -0.00018176 0.00784849 atom 26 type 1 force = 0.00040645 -0.00000665 0.00775708 atom 27 type 1 force = 0.00016180 0.00021766 0.00619523 atom 28 type 1 force = -0.00006756 0.00010873 0.00636910 atom 29 type 1 force = 0.00085715 0.00268829 -0.01205192 atom 30 type 1 force = 0.00113116 0.00315858 -0.01310336 atom 31 type 1 force = 0.00047050 -0.00226659 -0.00082224 atom 32 type 1 force = 0.00046926 0.00135789 -0.00054407 atom 33 type 1 force = 0.00120437 0.00035185 -0.00587163 atom 34 type 1 force = -0.00113986 -0.00194159 0.00112964 atom 35 type 1 force = 0.00294932 -0.00105023 -0.00125132 atom 36 type 1 force = -0.00023865 -0.00181986 -0.00013606 atom 37 type 1 force = 0.00000499 0.00033163 0.00781693 atom 38 type 1 force = -0.00018686 0.00000070 0.00784056 atom 39 type 1 force = 0.00001533 0.00001042 0.00623117 atom 40 type 1 force = -0.00015960 0.00005069 0.00655644 atom 41 type 1 force = 0.00076029 0.00172120 -0.01238735 atom 42 type 1 force = 0.00099291 0.00278716 -0.01180146 atom 43 type 1 force = -0.00128016 -0.00205679 -0.00087748 atom 44 type 1 force = -0.00128331 0.00143373 -0.00186691 atom 45 type 1 force = -0.00142767 -0.00132553 -0.00383160 atom 46 type 1 force = 0.00227169 0.00227561 -0.00535207 atom 47 type 1 force = 0.00012805 -0.00156289 0.00454960 atom 48 type 1 force = 0.00337974 0.00110231 -0.00004814 atom 49 type 2 force = 0.01137003 0.00658412 0.00316542 atom 50 type 2 force = -0.00074935 0.00785498 -0.00062793 atom 51 type 3 force = -0.00135452 -0.00678943 0.00570736 atom 52 type 3 force = -0.00568026 -0.00223358 -0.00056424 atom 53 type 3 force = -0.00169036 -0.00473088 -0.00200912 atom 54 type 3 force = -0.00592613 -0.00908474 -0.00093617 Total force = 0.028341 Total SCF correction = 0.000067 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.326E-04 4.948E-04 total stress (Ry/bohr**3) (kbar) P= -27.83 -0.00024656 0.00000255 -0.00000916 -36.27 0.37 -1.35 0.00000255 -0.00025016 -0.00002071 0.37 -36.80 -3.05 -0.00000916 -0.00002071 -0.00007079 -1.35 -3.05 -10.41 number of scf cycles = 30 number of bfgs steps = 29 energy old = -4875.9110928203 Ry energy new = -4875.9123830646 Ry CASE: energy _new < energy _old new trust radius = 0.1816778320 bohr new conv_thr = 0.0000000011 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.765960951 3.549997825 5.213831391 Ni 3.523045350 1.787890954 5.204745033 Ni 3.522599635 3.547026111 6.931821020 Ni 1.784729523 1.806839539 6.934511921 Ni 1.771261485 3.600768759 8.603733958 Ni 3.491759167 1.749336706 8.729785556 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764234848 7.064375861 5.218111270 Ni 3.519063739 5.296907027 5.216652329 Ni 3.512185772 7.105852794 6.935581215 Ni 1.771487542 5.321897090 6.939082324 Ni 1.735382153 7.072137721 8.608039871 Ni 3.547780871 5.339896481 8.619876152 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.280870862 3.546801130 5.214402760 Ni 7.039861323 1.779590360 5.216380318 Ni 7.055684741 3.553772540 6.926530959 Ni 5.270316012 1.805853213 6.922888753 Ni 5.303219098 3.592146505 8.541366457 Ni 7.042153911 1.825709028 8.610821619 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.283540437 7.061660626 5.216696964 Ni 7.045296992 5.298841786 5.223673201 Ni 7.045978773 7.083605436 6.932811360 Ni 5.267497320 5.327545252 6.919495231 Ni 5.302303522 7.088219817 8.579502760 Ni 7.015060323 5.318847691 8.606255742 N 3.859801902 2.310638250 10.648939683 N 2.860510955 3.088204998 11.335526403 H 4.645126297 2.968850766 10.442227955 H 4.239681225 1.528818065 11.205141100 H 3.102157075 3.221665275 12.324598626 H 1.947257361 2.640925370 11.227825169 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001060 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001060 negative rho (up, down): 6.484E-04 5.104E-04 total cpu time spent up to now is 17789.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 7.134E-04 5.582E-04 total cpu time spent up to now is 17812.1 secs total energy = -4875.91278130 Ry Harris-Foulkes estimate = -4875.91386895 Ry estimated scf accuracy < 0.00732224 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 6.4 negative rho (up, down): 7.331E-04 5.907E-04 total cpu time spent up to now is 17825.5 secs total energy = -4875.90522504 Ry Harris-Foulkes estimate = -4875.92032143 Ry estimated scf accuracy < 1.36951388 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 7.5 negative rho (up, down): 7.907E-04 6.546E-04 total cpu time spent up to now is 17840.7 secs total energy = -4875.91109308 Ry Harris-Foulkes estimate = -4875.91504991 Ry estimated scf accuracy < 0.28453993 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 1.8 negative rho (up, down): 8.284E-04 6.946E-04 total cpu time spent up to now is 17849.9 secs total energy = -4875.91254145 Ry Harris-Foulkes estimate = -4875.91382080 Ry estimated scf accuracy < 0.04254442 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 1.0 negative rho (up, down): 6.931E-04 5.496E-04 total cpu time spent up to now is 17857.1 secs total energy = -4875.91284358 Ry Harris-Foulkes estimate = -4875.91358973 Ry estimated scf accuracy < 0.01250830 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.0 negative rho (up, down): 6.508E-04 5.078E-04 total cpu time spent up to now is 17865.0 secs total energy = -4875.91255927 Ry Harris-Foulkes estimate = -4875.91401937 Ry estimated scf accuracy < 0.02583270 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.0 negative rho (up, down): 6.485E-04 5.055E-04 total cpu time spent up to now is 17873.0 secs total energy = -4875.91324577 Ry Harris-Foulkes estimate = -4875.91342581 Ry estimated scf accuracy < 0.00260805 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.005E-04 total cpu time spent up to now is 17880.1 secs total energy = -4875.91335601 Ry Harris-Foulkes estimate = -4875.91340507 Ry estimated scf accuracy < 0.00104212 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 1.7 negative rho (up, down): 6.399E-04 4.998E-04 total cpu time spent up to now is 17888.0 secs total energy = -4875.91334449 Ry Harris-Foulkes estimate = -4875.91347759 Ry estimated scf accuracy < 0.00255790 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 1.0 negative rho (up, down): 6.389E-04 4.981E-04 total cpu time spent up to now is 17895.2 secs total energy = -4875.91340049 Ry Harris-Foulkes estimate = -4875.91343595 Ry estimated scf accuracy < 0.00038545 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.80E-08, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.973E-04 total cpu time spent up to now is 17902.3 secs total energy = -4875.91340997 Ry Harris-Foulkes estimate = -4875.91344126 Ry estimated scf accuracy < 0.00048532 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.80E-08, avg # of iterations = 1.9 negative rho (up, down): 6.366E-04 4.969E-04 total cpu time spent up to now is 17910.1 secs total energy = -4875.91338292 Ry Harris-Foulkes estimate = -4875.91347026 Ry estimated scf accuracy < 0.00616620 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.80E-08, avg # of iterations = 1.0 negative rho (up, down): 6.361E-04 4.973E-04 total cpu time spent up to now is 17917.2 secs total energy = -4875.91341651 Ry Harris-Foulkes estimate = -4875.91345521 Ry estimated scf accuracy < 0.00349194 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.80E-08, avg # of iterations = 1.0 negative rho (up, down): 6.356E-04 4.969E-04 total cpu time spent up to now is 17924.4 secs total energy = -4875.91343591 Ry Harris-Foulkes estimate = -4875.91344165 Ry estimated scf accuracy < 0.00006580 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.966E-04 total cpu time spent up to now is 17931.7 secs total energy = -4875.91342381 Ry Harris-Foulkes estimate = -4875.91345692 Ry estimated scf accuracy < 0.00149632 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.0 negative rho (up, down): 6.351E-04 4.967E-04 total cpu time spent up to now is 17938.8 secs total energy = -4875.91343818 Ry Harris-Foulkes estimate = -4875.91344394 Ry estimated scf accuracy < 0.00013036 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.966E-04 total cpu time spent up to now is 17945.9 secs total energy = -4875.91344004 Ry Harris-Foulkes estimate = -4875.91344279 Ry estimated scf accuracy < 0.00005423 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 negative rho (up, down): 6.348E-04 4.967E-04 total cpu time spent up to now is 17953.1 secs total energy = -4875.91344139 Ry Harris-Foulkes estimate = -4875.91344216 Ry estimated scf accuracy < 0.00001167 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 2.0 negative rho (up, down): 6.348E-04 4.969E-04 total cpu time spent up to now is 17961.2 secs total energy = -4875.91344128 Ry Harris-Foulkes estimate = -4875.91344274 Ry estimated scf accuracy < 0.00002369 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 1.6 negative rho (up, down): 6.347E-04 4.968E-04 total cpu time spent up to now is 17968.8 secs total energy = -4875.91344189 Ry Harris-Foulkes estimate = -4875.91344227 Ry estimated scf accuracy < 0.00000505 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 1.0 negative rho (up, down): 6.346E-04 4.968E-04 total cpu time spent up to now is 17975.9 secs total energy = -4875.91344204 Ry Harris-Foulkes estimate = -4875.91344229 Ry estimated scf accuracy < 0.00000427 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.966E-04 total cpu time spent up to now is 17983.1 secs total energy = -4875.91344208 Ry Harris-Foulkes estimate = -4875.91344230 Ry estimated scf accuracy < 0.00000708 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.965E-04 total cpu time spent up to now is 17990.2 secs total energy = -4875.91344215 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000407 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.964E-04 total cpu time spent up to now is 17997.3 secs total energy = -4875.91344215 Ry Harris-Foulkes estimate = -4875.91344224 Ry estimated scf accuracy < 0.00000535 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.964E-04 total cpu time spent up to now is 18004.5 secs total energy = -4875.91344216 Ry Harris-Foulkes estimate = -4875.91344224 Ry estimated scf accuracy < 0.00000150 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.963E-04 total cpu time spent up to now is 18011.6 secs total energy = -4875.91344216 Ry Harris-Foulkes estimate = -4875.91344224 Ry estimated scf accuracy < 0.00000299 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 1.0 negative rho (up, down): 6.344E-04 4.963E-04 total cpu time spent up to now is 18018.7 secs total energy = -4875.91344217 Ry Harris-Foulkes estimate = -4875.91344223 Ry estimated scf accuracy < 0.00000235 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.963E-04 total cpu time spent up to now is 18025.8 secs total energy = -4875.91344219 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.962E-04 total cpu time spent up to now is 18032.9 secs total energy = -4875.91344219 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.962E-04 total cpu time spent up to now is 18040.0 secs total energy = -4875.91344221 Ry Harris-Foulkes estimate = -4875.91344221 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.962E-04 total cpu time spent up to now is 18047.2 secs total energy = -4875.91344221 Ry Harris-Foulkes estimate = -4875.91344221 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.962E-04 total cpu time spent up to now is 18054.3 secs total energy = -4875.91344220 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.962E-04 total cpu time spent up to now is 18061.5 secs total energy = -4875.91344221 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.962E-04 total cpu time spent up to now is 18068.7 secs total energy = -4875.91344221 Ry Harris-Foulkes estimate = -4875.91344221 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18075.8 secs total energy = -4875.91344221 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18083.1 secs total energy = -4875.91344221 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18090.2 secs total energy = -4875.91344221 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18097.4 secs total energy = -4875.91344221 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.97E-12, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18104.5 secs total energy = -4875.91344221 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.97E-12, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18111.6 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.97E-12, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18118.7 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18125.9 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.47E-13, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18133.0 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.47E-13, avg # of iterations = 1.4 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18140.6 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18147.7 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18154.9 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 5.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18162.1 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18169.3 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18176.4 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 total cpu time spent up to now is 18183.6 secs total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.961E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7165 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 3 charge: 7.3373 magn: 0.6523 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6539 constr: 0.0000 atom: 5 charge: 7.3420 magn: 0.6153 constr: 0.0000 atom: 6 charge: 7.3418 magn: 0.6210 constr: 0.0000 atom: 7 charge: 7.3309 magn: 0.6104 constr: 0.0000 atom: 8 charge: 7.3281 magn: 0.6170 constr: 0.0000 atom: 9 charge: 7.2772 magn: 0.6418 constr: 0.0000 atom: 10 charge: 7.2834 magn: 0.6267 constr: 0.0000 atom: 11 charge: 7.0481 magn: 0.6787 constr: 0.0000 atom: 12 charge: 7.2335 magn: 0.5824 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6521 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6456 constr: 0.0000 atom: 17 charge: 7.3415 magn: 0.6197 constr: 0.0000 atom: 18 charge: 7.3418 magn: 0.6087 constr: 0.0000 atom: 19 charge: 7.3336 magn: 0.6144 constr: 0.0000 atom: 20 charge: 7.3330 magn: 0.6178 constr: 0.0000 atom: 21 charge: 7.2956 magn: 0.6174 constr: 0.0000 atom: 22 charge: 7.2956 magn: 0.6338 constr: 0.0000 atom: 23 charge: 7.2629 magn: 0.7043 constr: 0.0000 atom: 24 charge: 7.2764 magn: 0.6923 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7209 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7181 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6523 constr: 0.0000 atom: 28 charge: 7.3375 magn: 0.6457 constr: 0.0000 atom: 29 charge: 7.3417 magn: 0.6133 constr: 0.0000 atom: 30 charge: 7.3416 magn: 0.6228 constr: 0.0000 atom: 31 charge: 7.3320 magn: 0.6060 constr: 0.0000 atom: 32 charge: 7.3345 magn: 0.6233 constr: 0.0000 atom: 33 charge: 7.3105 magn: 0.6383 constr: 0.0000 atom: 34 charge: 7.3025 magn: 0.6371 constr: 0.0000 atom: 35 charge: 7.2458 magn: 0.6395 constr: 0.0000 atom: 36 charge: 7.2777 magn: 0.6829 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7183 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7201 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6524 constr: 0.0000 atom: 40 charge: 7.3375 magn: 0.6456 constr: 0.0000 atom: 41 charge: 7.3415 magn: 0.6137 constr: 0.0000 atom: 42 charge: 7.3415 magn: 0.6127 constr: 0.0000 atom: 43 charge: 7.3340 magn: 0.6112 constr: 0.0000 atom: 44 charge: 7.3361 magn: 0.6238 constr: 0.0000 atom: 45 charge: 7.3178 magn: 0.6348 constr: 0.0000 atom: 46 charge: 7.3104 magn: 0.6335 constr: 0.0000 atom: 47 charge: 7.2281 magn: 0.6947 constr: 0.0000 atom: 48 charge: 7.2763 magn: 0.7020 constr: 0.0000 atom: 49 charge: 0.4103 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.6240 magn: -0.0003 constr: 0.0000 atom: 51 charge: 0.0375 magn: -0.0011 constr: 0.0000 atom: 52 charge: 0.1304 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.2288 magn: 0.0000 constr: 0.0000 atom: 54 charge: 0.4623 magn: -0.0005 constr: 0.0000 total cpu time spent up to now is 18190.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6863 -13.5255 -7.3894 -7.1477 -6.5530 -6.2425 -5.5680 -4.2359 -3.7083 -3.6982 -3.6947 -3.6848 -3.0497 -2.9536 -2.9496 -2.9399 -2.8580 -2.6200 -2.4469 -2.4404 -2.4289 -2.4246 -2.2593 -2.2270 -2.2227 -2.1765 -2.1753 -2.1663 -2.1260 -2.1250 -2.0414 -2.0394 -2.0309 -1.9595 -1.7884 -1.7764 -1.7638 -1.7284 -1.7282 -1.5679 -1.5218 -1.5005 -1.5003 -1.4397 -1.3820 -1.3810 -1.3731 -1.3673 -1.3659 -1.3481 -1.2542 -1.2482 -1.2346 -1.2293 -1.2097 -1.2010 -1.0403 -0.9531 -0.9483 -0.9427 -0.9372 -0.9355 -0.9288 -0.9275 -0.9271 -0.8056 -0.7999 -0.7987 -0.7931 -0.7873 -0.7851 -0.7814 -0.7778 -0.7692 -0.7658 -0.7336 -0.7157 -0.7059 -0.7018 -0.6927 -0.6883 -0.6839 -0.6607 -0.5921 -0.5920 -0.5908 -0.5881 -0.5708 -0.5074 -0.4244 -0.4187 -0.4143 -0.3952 -0.3619 -0.3578 -0.3492 -0.3465 -0.2382 -0.2279 -0.2192 -0.2141 -0.1990 -0.1767 -0.1531 -0.1530 -0.1489 -0.0847 -0.0812 -0.0732 -0.0701 -0.0623 -0.0545 -0.0510 -0.0483 0.0050 0.0144 0.0244 0.0321 0.0371 0.0575 0.0677 0.0801 0.0851 0.1542 0.1571 0.1703 0.1741 0.1797 0.1923 0.1966 0.2130 0.3108 0.3155 0.3185 0.3403 0.3569 0.3589 0.4918 0.5080 0.5154 0.5300 0.5419 0.5729 0.6182 0.6188 0.6193 0.6196 0.6399 0.6657 0.6705 0.6772 0.6916 0.6967 0.7128 0.7140 0.7155 0.7445 0.7524 0.7804 0.7947 0.8163 0.8319 0.8395 0.8475 0.8629 0.8932 0.8985 0.9022 0.9141 0.9244 0.9305 0.9333 0.9364 0.9380 0.9691 0.9859 0.9951 1.0108 1.0159 1.0260 1.0285 1.0302 1.0420 1.0498 1.0883 1.1079 1.1134 1.1223 1.1290 1.1353 1.1444 1.1546 1.1640 1.1872 1.1902 1.1912 1.2071 1.2447 1.2898 1.2999 1.3029 1.3384 1.3500 1.3580 1.3606 1.3636 1.3654 1.3714 1.3786 1.3797 1.3849 1.4736 1.5179 1.5240 1.5335 1.5487 1.5595 1.5653 1.5678 1.5883 1.6206 1.6369 1.6717 1.6821 1.6987 1.7050 1.7111 1.7180 1.7255 1.7365 1.7399 1.7626 1.7694 1.7871 1.7976 1.8082 1.8566 1.8643 1.8658 1.8740 1.8833 1.8856 1.8860 1.8953 1.8985 1.9026 1.9165 1.9810 1.9877 1.9941 2.0049 2.0057 2.0086 2.0120 2.0173 2.0379 2.0416 2.0943 2.2670 2.2744 2.6045 2.6176 2.6316 2.6488 2.6510 2.6854 2.7159 2.7694 3.2248 3.2430 3.2566 3.2784 3.3423 3.3970 3.4278 3.4310 3.4395 3.7303 3.7483 3.7736 3.9583 4.3600 5.0070 5.3000 5.3123 5.3182 5.3506 5.3816 5.6168 5.9817 6.5093 6.5510 6.7167 6.8611 6.8852 6.9816 7.0016 7.0019 7.0380 7.0571 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6862 -13.5256 -7.3900 -7.1485 -6.2980 -6.1341 -5.2421 -5.1558 -4.2923 -3.9327 -3.4475 -3.4445 -3.1199 -2.8961 -2.8251 -2.8109 -2.8089 -2.6914 -2.5602 -2.5544 -2.5093 -2.4675 -2.2709 -2.2566 -2.2094 -2.1325 -2.1058 -2.0473 -2.0431 -1.9432 -1.9219 -1.9142 -1.8994 -1.8601 -1.7224 -1.6693 -1.6482 -1.6249 -1.6156 -1.5924 -1.5774 -1.5704 -1.5534 -1.4720 -1.4482 -1.3774 -1.3464 -1.3436 -1.3356 -1.3288 -1.3173 -1.2961 -1.2820 -1.2388 -1.2351 -1.2219 -1.1921 -1.1761 -1.1604 -1.1463 -1.1416 -1.1331 -1.0757 -1.0661 -1.0515 -0.9741 -0.8902 -0.8831 -0.8191 -0.8093 -0.7814 -0.7645 -0.7616 -0.7600 -0.7502 -0.7480 -0.7374 -0.7329 -0.6888 -0.5945 -0.5790 -0.5512 -0.5389 -0.5223 -0.4998 -0.4778 -0.4566 -0.4477 -0.4036 -0.3906 -0.3651 -0.3604 -0.3552 -0.3510 -0.3283 -0.3202 -0.3060 -0.2894 -0.2559 -0.2219 -0.2096 -0.1514 -0.1076 -0.1037 -0.0843 -0.0824 -0.0777 -0.0666 -0.0582 -0.0484 -0.0416 -0.0385 -0.0122 0.0141 0.0469 0.0574 0.0685 0.0905 0.0972 0.1269 0.1286 0.1435 0.1493 0.1562 0.1583 0.1667 0.1994 0.2129 0.2560 0.2678 0.2825 0.2897 0.2958 0.3026 0.3116 0.3160 0.3439 0.3514 0.3627 0.4504 0.4622 0.4722 0.4908 0.5020 0.5065 0.5123 0.5234 0.5282 0.5398 0.5560 0.5616 0.5675 0.5979 0.6028 0.6588 0.7202 0.7296 0.7454 0.7503 0.7611 0.7700 0.7734 0.7813 0.7841 0.7890 0.8002 0.8094 0.8351 0.9124 0.9213 0.9321 0.9343 0.9674 0.9746 0.9861 0.9978 1.0443 1.0534 1.0611 1.0698 1.0836 1.1076 1.1284 1.1438 1.1512 1.1712 1.1744 1.2008 1.2371 1.2455 1.2700 1.2784 1.2897 1.3000 1.3094 1.3140 1.3233 1.3370 1.3408 1.3488 1.3697 1.3802 1.3981 1.4052 1.4109 1.4195 1.4245 1.4385 1.4480 1.5018 1.5077 1.5222 1.5246 1.5334 1.5387 1.5438 1.5510 1.5764 1.5969 1.6010 1.6263 1.6300 1.6337 1.6378 1.6715 1.6946 1.6984 1.7022 1.7073 1.7108 1.7234 1.7319 1.7363 1.7432 1.7533 1.7575 1.7697 1.7874 1.7961 1.8079 1.8120 1.8191 1.8216 1.8300 1.8337 1.8534 1.8574 1.8808 1.8941 1.8991 1.9002 1.9156 1.9458 1.9876 2.0080 2.0172 2.0494 2.0541 2.1119 2.2882 2.2939 2.3369 2.3418 2.4857 2.4969 2.5416 2.5690 2.5859 2.7530 2.9742 3.5188 3.5691 3.7169 3.7595 3.7896 3.8742 4.0550 4.2061 4.7304 4.8248 4.9486 5.0953 5.1046 5.1356 5.2927 5.3585 5.4469 5.6393 5.7841 6.1656 6.2079 6.3372 6.6681 6.8129 6.8747 6.9486 7.0251 7.1565 7.2926 7.3598 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6861 -13.5262 -7.3891 -7.1522 -6.2510 -5.8225 -4.9270 -4.8454 -4.8438 -4.0352 -4.0285 -3.9760 -3.6664 -3.3523 -3.0115 -2.9428 -2.7126 -2.5449 -2.3453 -2.2879 -2.2743 -2.0454 -2.0266 -2.0216 -2.0142 -1.9720 -1.9429 -1.9177 -1.8865 -1.8757 -1.8565 -1.8407 -1.8059 -1.7702 -1.6361 -1.6287 -1.6065 -1.5992 -1.5638 -1.5619 -1.5440 -1.5023 -1.4854 -1.4771 -1.4609 -1.4556 -1.4365 -1.4233 -1.3966 -1.3949 -1.3803 -1.3729 -1.3330 -1.3301 -1.3274 -1.3217 -1.2808 -1.2483 -1.2436 -1.2279 -1.1681 -1.1662 -1.0396 -1.0384 -1.0055 -1.0046 -0.9787 -0.9170 -0.9159 -0.8746 -0.8631 -0.8542 -0.8046 -0.7913 -0.7850 -0.7564 -0.7284 -0.7198 -0.5972 -0.5870 -0.5706 -0.5647 -0.5617 -0.5555 -0.5442 -0.5122 -0.4798 -0.4762 -0.4588 -0.4562 -0.4498 -0.3920 -0.3733 -0.3729 -0.2802 -0.2414 -0.2371 -0.1841 -0.1602 -0.1550 -0.1406 -0.1061 -0.1045 -0.0986 -0.0794 -0.0721 -0.0623 -0.0460 -0.0302 -0.0108 -0.0078 0.0007 0.0031 0.0071 0.0861 0.0896 0.1037 0.1165 0.1282 0.1462 0.1516 0.1582 0.1618 0.1742 0.1806 0.1999 0.2045 0.2110 0.2254 0.2368 0.2666 0.2701 0.2759 0.2885 0.3003 0.3260 0.3329 0.3394 0.3473 0.3671 0.4131 0.4421 0.4619 0.4694 0.4817 0.5051 0.5065 0.5334 0.5501 0.5548 0.5757 0.5762 0.5822 0.5870 0.5925 0.6103 0.6351 0.6805 0.7189 0.7256 0.7742 0.7791 0.7932 0.7944 0.8056 0.8158 0.8175 0.8241 0.8339 0.8388 0.8430 0.8796 0.9041 0.9242 0.9434 0.9491 0.9855 1.0001 1.0056 1.0097 1.0146 1.0838 1.0899 1.0957 1.1064 1.1146 1.1393 1.1679 1.1778 1.1813 1.2170 1.2226 1.2270 1.2302 1.2451 1.2493 1.2527 1.2562 1.2806 1.3001 1.3107 1.3429 1.3521 1.3997 1.4038 1.4157 1.4191 1.4256 1.4285 1.4589 1.4692 1.4799 1.4844 1.4859 1.5012 1.5119 1.5230 1.5302 1.5517 1.5580 1.5888 1.6132 1.6330 1.6488 1.6659 1.6720 1.7129 1.7357 1.7381 1.7518 1.7626 1.7741 1.7760 1.7774 1.7942 1.8037 1.8050 1.8103 1.8167 1.8227 1.8400 1.8569 1.8744 1.8768 1.8859 1.8903 1.8936 1.8949 1.9046 1.9075 1.9107 1.9138 1.9254 1.9294 1.9339 1.9590 1.9943 1.9989 2.0076 2.0642 2.4960 2.5468 2.6042 2.6101 2.7239 3.0517 3.2662 3.2949 3.7062 3.7138 3.9345 4.0152 4.0263 4.0499 4.2997 4.3290 4.3995 4.4249 4.4340 4.5869 4.5918 4.6585 5.3050 5.4993 5.6090 5.6396 5.6599 5.6723 5.7721 6.0278 6.0786 6.0834 6.2621 6.4526 6.5086 6.5828 6.6491 6.7100 6.9372 6.9615 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6862 -13.5262 -7.3884 -7.1518 -6.2891 -6.1340 -5.2432 -5.1570 -4.2946 -3.9353 -3.4513 -3.4380 -3.1288 -2.8821 -2.8260 -2.8110 -2.8064 -2.6978 -2.5601 -2.5536 -2.5119 -2.4604 -2.2704 -2.2581 -2.2066 -2.1305 -2.1104 -2.0510 -2.0431 -1.9433 -1.9234 -1.9136 -1.9012 -1.8551 -1.7189 -1.6700 -1.6477 -1.6250 -1.6158 -1.5902 -1.5814 -1.5713 -1.5541 -1.4691 -1.4513 -1.3794 -1.3462 -1.3388 -1.3356 -1.3313 -1.3176 -1.2944 -1.2810 -1.2407 -1.2338 -1.2247 -1.1910 -1.1774 -1.1605 -1.1500 -1.1412 -1.1290 -1.0770 -1.0646 -1.0530 -0.9738 -0.8935 -0.8787 -0.8195 -0.8079 -0.7817 -0.7669 -0.7643 -0.7573 -0.7497 -0.7463 -0.7388 -0.7304 -0.6904 -0.5936 -0.5756 -0.5530 -0.5361 -0.5289 -0.5004 -0.4786 -0.4574 -0.4468 -0.4038 -0.3905 -0.3612 -0.3602 -0.3564 -0.3515 -0.3296 -0.3238 -0.3097 -0.2881 -0.2599 -0.2197 -0.2091 -0.1456 -0.1115 -0.0970 -0.0882 -0.0824 -0.0814 -0.0697 -0.0634 -0.0569 -0.0373 -0.0343 0.0013 0.0049 0.0451 0.0624 0.0721 0.0952 0.0973 0.1072 0.1416 0.1427 0.1536 0.1561 0.1587 0.1647 0.1968 0.2121 0.2534 0.2688 0.2802 0.2849 0.2985 0.3037 0.3140 0.3162 0.3447 0.3552 0.3637 0.4454 0.4623 0.4743 0.4912 0.5025 0.5080 0.5115 0.5252 0.5270 0.5400 0.5560 0.5617 0.5661 0.5985 0.6056 0.6570 0.7194 0.7348 0.7438 0.7504 0.7591 0.7710 0.7734 0.7788 0.7839 0.7880 0.7996 0.8061 0.8378 0.9093 0.9215 0.9315 0.9364 0.9652 0.9732 0.9809 1.0060 1.0496 1.0533 1.0673 1.0698 1.0854 1.1040 1.1280 1.1471 1.1499 1.1676 1.1779 1.1972 1.2351 1.2479 1.2679 1.2810 1.2897 1.2975 1.3092 1.3185 1.3217 1.3346 1.3400 1.3493 1.3627 1.3804 1.3987 1.4062 1.4110 1.4182 1.4264 1.4372 1.4476 1.4999 1.5073 1.5182 1.5264 1.5337 1.5385 1.5427 1.5494 1.5774 1.5982 1.6066 1.6250 1.6312 1.6337 1.6389 1.6707 1.6938 1.6987 1.7032 1.7067 1.7111 1.7239 1.7306 1.7359 1.7434 1.7520 1.7574 1.7720 1.7865 1.7962 1.8089 1.8123 1.8186 1.8215 1.8292 1.8341 1.8504 1.8574 1.8826 1.8922 1.8982 1.9001 1.9158 1.9455 1.9864 2.0068 2.0185 2.0495 2.0540 2.1124 2.2864 2.2972 2.3371 2.3415 2.4827 2.5001 2.5227 2.5756 2.5904 2.7615 2.9739 3.5268 3.5620 3.7236 3.7536 3.7858 3.8476 4.0602 4.2166 4.7486 4.8091 4.9534 5.0967 5.1045 5.1307 5.2446 5.3732 5.4698 5.6094 5.8090 6.1442 6.2118 6.3302 6.6636 6.8106 6.8853 6.9180 7.0467 7.1815 7.2981 7.3554 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6861 -13.5261 -7.3891 -7.1520 -6.2513 -5.8221 -4.9264 -4.8485 -4.8418 -4.0434 -4.0229 -3.9748 -3.6652 -3.3496 -3.0229 -2.9382 -2.7007 -2.5500 -2.3456 -2.2888 -2.2770 -2.0456 -2.0256 -2.0208 -2.0145 -1.9739 -1.9396 -1.9188 -1.8866 -1.8763 -1.8564 -1.8401 -1.8061 -1.7695 -1.6345 -1.6287 -1.6096 -1.5980 -1.5642 -1.5631 -1.5431 -1.4972 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0.9543 0.9832 0.9988 1.0012 1.0058 1.0208 1.0820 1.0899 1.0918 1.1061 1.1164 1.1366 1.1681 1.1715 1.1841 1.2093 1.2249 1.2281 1.2323 1.2424 1.2474 1.2523 1.2562 1.2867 1.2981 1.3039 1.3441 1.3516 1.4013 1.4050 1.4120 1.4188 1.4245 1.4386 1.4568 1.4739 1.4779 1.4810 1.4884 1.4991 1.5125 1.5241 1.5300 1.5434 1.5547 1.5875 1.6162 1.6417 1.6503 1.6656 1.6758 1.7115 1.7261 1.7370 1.7521 1.7633 1.7730 1.7759 1.7806 1.7957 1.8025 1.8054 1.8122 1.8158 1.8236 1.8353 1.8626 1.8735 1.8761 1.8851 1.8906 1.8946 1.8962 1.9034 1.9054 1.9119 1.9152 1.9255 1.9290 1.9337 1.9578 1.9911 2.0054 2.0091 2.0575 2.4858 2.5650 2.5994 2.6065 2.7333 3.0332 3.2601 3.2918 3.7058 3.7179 3.9169 4.0228 4.0465 4.0841 4.2944 4.3209 4.3775 4.4284 4.4544 4.5672 4.5930 4.6488 5.2954 5.5716 5.6214 5.6427 5.6593 5.6722 5.7803 6.0377 6.0744 6.0937 6.1954 6.4350 6.5275 6.5845 6.5916 6.6817 6.9420 6.9736 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6781 -13.5215 -7.3845 -7.1441 -6.6012 -6.2473 -5.6144 -4.2685 -3.7147 -3.7070 -3.7032 -3.6937 -3.0135 -2.9324 -2.9282 -2.9191 -2.8113 -2.5135 -2.1070 -2.1018 -2.0848 -2.0831 -1.9862 -1.9341 -1.9313 -1.9237 -1.9165 -1.9142 -1.8982 -1.8735 -1.8675 -1.8570 -1.8567 -1.8124 -1.4003 -1.3790 -1.2704 -1.2231 -1.2068 -1.1824 -1.1806 -1.1673 -1.1672 -1.0703 -1.0657 -1.0578 -1.0184 -0.8897 -0.8806 -0.8772 -0.8608 -0.8345 -0.8011 -0.8001 -0.7802 -0.7208 -0.5758 -0.5700 -0.5631 -0.5399 -0.5039 -0.4383 -0.3510 -0.3455 -0.3433 -0.3329 -0.2618 -0.2605 -0.2546 -0.2481 -0.2355 -0.2329 -0.2269 -0.2195 -0.2125 -0.2075 -0.1999 -0.1743 -0.1642 -0.1302 -0.1093 -0.1073 -0.1041 -0.0952 -0.0411 -0.0407 -0.0404 -0.0394 0.0841 0.0895 0.0932 0.1090 0.1164 0.1261 0.1273 0.1326 0.1379 0.2944 0.2971 0.3256 0.3261 0.3665 0.3821 0.3998 0.4140 0.4473 0.4597 0.4789 0.4835 0.5034 0.5063 0.5103 0.5255 0.5415 0.6064 0.6169 0.6304 0.6317 0.6357 0.6445 0.6969 0.7323 0.7349 0.7393 0.7480 0.7556 0.7582 0.7974 0.7992 0.8047 0.8260 0.9106 0.9316 0.9479 0.9559 0.9613 0.9640 0.9648 0.9808 1.0653 1.0679 1.1417 1.1666 1.2546 1.2603 1.3007 1.3074 1.3272 1.3338 1.3345 1.3346 1.3355 1.3412 1.3495 1.3572 1.3859 1.3994 1.3999 1.4022 1.4143 1.4181 1.4336 1.4481 1.4890 1.4932 1.5023 1.5071 1.5144 1.5194 1.5350 1.5670 1.5833 1.5922 1.6149 1.6206 1.6327 1.6346 1.6395 1.6426 1.6477 1.6781 1.6972 1.7008 1.7060 1.7381 1.7414 1.7449 1.7568 1.7596 1.7624 1.7697 1.7881 1.8076 1.8236 1.8347 1.8407 1.8446 1.8537 1.8902 1.9051 1.9268 1.9457 1.9541 1.9843 1.9907 2.0276 2.0741 2.0931 2.1000 2.1023 2.1054 2.1076 2.1084 2.1154 2.1244 2.1273 2.1447 2.1850 2.1879 2.1995 2.2445 2.2755 2.3025 2.3892 2.4358 2.4434 2.4535 2.4845 2.4861 2.4924 2.4973 2.5045 2.5117 2.5177 2.5239 2.5303 2.5357 2.5413 2.5445 2.5681 2.5702 2.6193 2.6326 2.6379 2.6454 2.6492 2.6524 2.6693 2.7375 2.7684 2.7698 2.7751 2.7908 2.7951 2.7998 2.8002 2.8037 2.8182 2.9303 2.9722 2.9836 3.0119 3.0856 3.1113 3.1800 3.1928 3.2003 3.2292 3.4361 3.6540 3.6631 3.6782 3.7338 3.8937 3.8983 3.9045 3.9172 4.1591 4.1798 4.2018 4.2937 4.4090 5.0098 5.3357 5.3444 5.5453 5.5960 5.6279 5.8369 5.9849 6.4937 6.6580 6.8051 6.9457 6.9751 7.0247 7.1304 7.1531 7.1891 7.1998 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6780 -13.5215 -7.3852 -7.1449 -6.3154 -6.1676 -5.2877 -5.2000 -4.3256 -3.9587 -3.4396 -3.4366 -3.1099 -2.8280 -2.7515 -2.7331 -2.7285 -2.6085 -2.4316 -2.3467 -2.3362 -2.3004 -1.9519 -1.9456 -1.9252 -1.8988 -1.8747 -1.7789 -1.7248 -1.6842 -1.6781 -1.6704 -1.5267 -1.5064 -1.3583 -1.2404 -1.2307 -1.2205 -1.2140 -1.1936 -1.1073 -1.0830 -1.0772 -1.0703 -1.0626 -1.0553 -1.0088 -0.8853 -0.8727 -0.8216 -0.8114 -0.7927 -0.7863 -0.7803 -0.7678 -0.7593 -0.7568 -0.7148 -0.7070 -0.6926 -0.6888 -0.6704 -0.6044 -0.5234 -0.4952 -0.4783 -0.3850 -0.3597 -0.3558 -0.3370 -0.3265 -0.2890 -0.2798 -0.2665 -0.2472 -0.2369 -0.2276 -0.2254 -0.1955 -0.1250 -0.0217 0.0010 0.0098 0.0346 0.0401 0.0461 0.0550 0.0779 0.1163 0.1276 0.1303 0.1533 0.1660 0.1694 0.1762 0.1781 0.2642 0.2714 0.2933 0.3172 0.4162 0.4391 0.4472 0.4521 0.4602 0.4673 0.4835 0.4898 0.5056 0.5153 0.5184 0.5225 0.5529 0.5855 0.6163 0.6283 0.6352 0.6409 0.6852 0.6912 0.7251 0.7262 0.7298 0.7364 0.7640 0.7801 0.7982 0.8022 0.8125 0.8278 0.9077 0.9216 0.9271 0.9467 0.9532 0.9706 0.9780 1.0036 1.0681 1.0697 1.0769 1.1027 1.1141 1.1248 1.1377 1.1416 1.1596 1.1637 1.1726 1.1808 1.1987 1.2139 1.2290 1.2459 1.2527 1.3191 1.3332 1.3418 1.3476 1.3551 1.3742 1.3954 1.3994 1.4027 1.4139 1.4242 1.4841 1.4949 1.5088 1.5236 1.5382 1.5455 1.5561 1.5658 1.5967 1.6068 1.6339 1.6774 1.6879 1.6988 1.7022 1.7180 1.7394 1.7714 1.7922 1.7966 1.8103 1.8268 1.8381 1.8545 1.8660 1.8938 1.9101 1.9336 1.9474 1.9813 1.9861 1.9877 1.9938 2.0230 2.0376 2.0457 2.0583 2.0853 2.0902 2.1074 2.1179 2.1312 2.1545 2.1580 2.1746 2.1788 2.1823 2.1938 2.1981 2.2006 2.2169 2.2360 2.2769 2.2924 2.3270 2.3321 2.3392 2.3424 2.3553 2.3683 2.3769 2.3877 2.3933 2.4026 2.4061 2.4164 2.4272 2.4302 2.4449 2.4637 2.4926 2.4989 2.5102 2.5338 2.5472 2.5565 2.5606 2.5680 2.5741 2.5829 2.5931 2.6085 2.6165 2.6495 2.6557 2.6595 2.6809 2.7287 2.7727 2.7972 2.8042 2.8471 2.8947 2.9019 2.9153 2.9297 2.9342 3.0252 3.0388 3.0547 3.0987 3.1457 3.2539 3.4384 3.7881 3.8501 3.9665 4.1002 4.1141 4.1572 4.3220 4.5794 4.9292 5.0196 5.0561 5.3445 5.4204 5.4337 5.4478 5.5461 5.6010 5.8128 6.0171 6.2168 6.3196 6.3471 6.8171 6.8910 6.9521 7.0168 7.1395 7.2766 7.3384 7.3790 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6779 -13.5222 -7.3842 -7.1488 -6.2520 -5.8696 -4.9680 -4.8836 -4.8823 -4.0519 -4.0463 -3.9863 -3.6781 -3.3020 -2.9586 -2.8931 -2.5957 -2.3829 -2.2167 -2.1175 -2.1037 -1.7270 -1.7068 -1.7010 -1.6917 -1.6853 -1.6422 -1.6216 -1.6206 -1.5975 -1.5862 -1.5348 -1.5039 -1.4750 -1.2219 -1.2165 -1.2133 -1.2007 -1.1803 -1.1778 -1.1115 -1.0992 -1.0612 -1.0365 -1.0197 -1.0129 -1.0007 -0.9840 -0.9634 -0.9587 -0.9494 -0.9261 -0.8500 -0.8492 -0.8233 -0.8018 -0.7850 -0.7615 -0.7583 -0.6988 -0.6429 -0.6392 -0.6328 -0.5989 -0.5979 -0.5628 -0.5339 -0.5091 -0.4586 -0.4482 -0.3349 -0.3282 -0.3071 -0.2860 -0.2816 -0.2559 -0.2369 -0.2351 -0.1797 -0.1628 -0.1336 -0.0870 -0.0828 -0.0762 -0.0404 -0.0219 0.0619 0.0641 0.1227 0.1248 0.1520 0.1588 0.2047 0.2054 0.2756 0.3168 0.3546 0.3578 0.3597 0.3794 0.3896 0.3968 0.4157 0.4192 0.4395 0.4930 0.5012 0.5051 0.5116 0.5243 0.5311 0.5341 0.5400 0.5492 0.5861 0.6049 0.6385 0.7188 0.7325 0.7384 0.7536 0.7786 0.7878 0.7968 0.8011 0.8214 0.8227 0.8307 0.8387 0.8484 0.9047 0.9099 0.9317 0.9411 0.9536 0.9671 0.9727 0.9773 0.9812 0.9965 1.0124 1.0678 1.0938 1.1029 1.1124 1.1202 1.1316 1.1387 1.1498 1.1514 1.1541 1.1769 1.1871 1.2346 1.2369 1.2425 1.2502 1.2703 1.3504 1.3642 1.3924 1.3982 1.4264 1.4364 1.4418 1.4515 1.4518 1.4630 1.4720 1.4948 1.4962 1.5505 1.5554 1.5713 1.5752 1.5871 1.6107 1.6423 1.6461 1.6523 1.6551 1.7016 1.7109 1.7170 1.7239 1.7416 1.7437 1.8058 1.8452 1.8509 1.8570 1.8652 1.8774 1.8989 1.9041 1.9097 1.9197 1.9297 1.9310 1.9587 1.9662 2.0001 2.0252 2.0378 2.0440 2.0685 2.0848 2.0916 2.1227 2.1359 2.1406 2.1453 2.1513 2.1565 2.1773 2.1882 2.1977 2.2002 2.2257 2.2318 2.2506 2.2866 2.2899 2.3084 2.3545 2.3749 2.3919 2.4140 2.4382 2.4627 2.4673 2.4812 2.4895 2.4961 2.5033 2.5161 2.5214 2.5229 2.5251 2.5375 2.5580 2.5907 2.6111 2.6245 2.6273 2.6371 2.6451 2.6468 2.6544 2.6632 2.6672 2.6779 2.6874 2.6956 2.7047 2.7253 2.7303 2.7727 2.7825 2.7955 3.0108 3.0298 3.1249 3.1431 3.1614 3.4253 3.7088 3.7359 4.1565 4.1703 4.2268 4.3049 4.4219 4.4380 4.5974 4.6465 4.6529 4.6672 4.6864 4.8398 4.8528 4.8771 5.3661 5.6379 5.7678 5.8746 5.9017 5.9079 5.9674 6.1376 6.3368 6.3458 6.3594 6.4904 6.6203 6.6961 6.7909 6.8450 7.1256 7.1547 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6780 -13.5222 -7.3835 -7.1484 -6.3072 -6.1663 -5.2889 -5.2013 -4.3281 -3.9615 -3.4432 -3.4303 -3.1191 -2.8123 -2.7508 -2.7333 -2.7276 -2.6165 -2.4291 -2.3457 -2.3366 -2.2971 -1.9522 -1.9459 -1.9224 -1.9022 -1.8790 -1.7808 -1.7256 -1.6826 -1.6772 -1.6676 -1.5260 -1.5074 -1.3557 -1.2428 -1.2314 -1.2204 -1.2113 -1.1966 -1.1072 -1.0862 -1.0766 -1.0694 -1.0625 -1.0542 -1.0079 -0.8838 -0.8738 -0.8200 -0.8105 -0.7922 -0.7874 -0.7814 -0.7679 -0.7607 -0.7560 -0.7171 -0.7064 -0.6960 -0.6849 -0.6716 -0.6055 -0.5247 -0.4986 -0.4751 -0.3838 -0.3619 -0.3559 -0.3388 -0.3250 -0.2880 -0.2798 -0.2671 -0.2516 -0.2363 -0.2314 -0.2208 -0.1927 -0.1232 -0.0221 0.0020 0.0085 0.0335 0.0391 0.0489 0.0537 0.0804 0.1172 0.1289 0.1333 0.1521 0.1642 0.1659 0.1736 0.1780 0.2618 0.2730 0.2905 0.3201 0.4252 0.4384 0.4451 0.4500 0.4615 0.4653 0.4817 0.4865 0.5020 0.5046 0.5203 0.5257 0.5655 0.5755 0.6185 0.6360 0.6393 0.6421 0.6814 0.6905 0.7230 0.7260 0.7278 0.7374 0.7651 0.7803 0.7832 0.8080 0.8214 0.8251 0.9063 0.9229 0.9265 0.9473 0.9538 0.9721 0.9817 1.0036 1.0648 1.0689 1.0774 1.1044 1.1121 1.1247 1.1355 1.1397 1.1616 1.1695 1.1718 1.1815 1.1956 1.2089 1.2322 1.2480 1.2543 1.3206 1.3295 1.3439 1.3456 1.3565 1.3764 1.3914 1.3983 1.4014 1.4175 1.4226 1.4724 1.4906 1.5149 1.5243 1.5374 1.5460 1.5556 1.5773 1.5934 1.6073 1.6405 1.6747 1.6870 1.6928 1.7041 1.7166 1.7458 1.7727 1.7921 1.7927 1.8116 1.8202 1.8423 1.8549 1.8674 1.8904 1.9116 1.9311 1.9464 1.9774 1.9855 1.9879 1.9954 2.0203 2.0346 2.0467 2.0643 2.0857 2.0880 2.1068 2.1152 2.1284 2.1559 2.1638 2.1746 2.1780 2.1795 2.1923 2.1975 2.2013 2.2168 2.2408 2.2722 2.2995 2.3275 2.3306 2.3382 2.3439 2.3553 2.3687 2.3741 2.3874 2.3950 2.3993 2.4076 2.4194 2.4233 2.4302 2.4467 2.4639 2.4904 2.4959 2.5144 2.5328 2.5475 2.5574 2.5600 2.5675 2.5733 2.5834 2.5921 2.6085 2.6164 2.6497 2.6545 2.6604 2.6811 2.7208 2.7779 2.7963 2.8050 2.8472 2.8919 2.9037 2.9163 2.9281 2.9361 3.0181 3.0367 3.0530 3.1027 3.1497 3.2616 3.4391 3.7964 3.8444 3.9599 4.0794 4.1217 4.1504 4.3306 4.5845 4.9553 5.0061 5.0487 5.3423 5.3822 5.4324 5.4470 5.5558 5.6357 5.7755 6.0354 6.2011 6.3163 6.3433 6.8356 6.8579 6.9549 7.0023 7.1597 7.2713 7.3567 7.3929 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6779 -13.5221 -7.3842 -7.1486 -6.2522 -5.8692 -4.9676 -4.8864 -4.8804 -4.0598 -4.0406 -3.9852 -3.6771 -3.2994 -2.9714 -2.8877 -2.5804 -2.3901 -2.2191 -2.1184 -2.1061 -1.7228 -1.7071 -1.7007 -1.6911 -1.6852 -1.6421 -1.6236 -1.6210 -1.5991 -1.5873 -1.5339 -1.5039 -1.4748 -1.2207 -1.2176 -1.2126 -1.2013 -1.1810 -1.1778 -1.1081 -1.0910 -1.0644 -1.0386 -1.0194 -1.0118 -1.0036 -0.9841 -0.9628 -0.9584 -0.9529 -0.9218 -0.8504 -0.8489 -0.8230 -0.8046 -0.7851 -0.7657 -0.7562 -0.6998 -0.6449 -0.6384 -0.6339 -0.6008 -0.5992 -0.5680 -0.5163 -0.5109 -0.4631 -0.4473 -0.3395 -0.3344 -0.3058 -0.2866 -0.2803 -0.2480 -0.2376 -0.2299 -0.1800 -0.1632 -0.1297 -0.0890 -0.0831 -0.0734 -0.0460 -0.0242 0.0605 0.0657 0.1225 0.1241 0.1526 0.1581 0.2048 0.2059 0.2752 0.3171 0.3517 0.3597 0.3622 0.3817 0.3878 0.3969 0.4155 0.4191 0.4382 0.4892 0.5019 0.5072 0.5146 0.5243 0.5304 0.5348 0.5433 0.5476 0.5830 0.6070 0.6374 0.7095 0.7325 0.7381 0.7520 0.7723 0.7831 0.7971 0.8086 0.8194 0.8214 0.8287 0.8440 0.8697 0.9049 0.9218 0.9344 0.9442 0.9554 0.9656 0.9717 0.9754 0.9798 1.0000 1.0123 1.0496 1.0937 1.1046 1.1120 1.1175 1.1312 1.1358 1.1515 1.1540 1.1565 1.1774 1.1901 1.2254 1.2360 1.2400 1.2524 1.2719 1.3425 1.3680 1.3933 1.3982 1.4198 1.4388 1.4462 1.4509 1.4540 1.4590 1.4912 1.4950 1.5005 1.5409 1.5614 1.5719 1.5745 1.5858 1.6124 1.6393 1.6434 1.6509 1.6529 1.6943 1.7130 1.7174 1.7257 1.7400 1.7434 1.8008 1.8409 1.8484 1.8617 1.8645 1.8755 1.8915 1.9071 1.9102 1.9214 1.9266 1.9437 1.9565 1.9623 2.0044 2.0250 2.0356 2.0445 2.0705 2.0850 2.1001 2.1149 2.1325 2.1403 2.1435 2.1524 2.1577 2.1664 2.1897 2.1995 2.2077 2.2196 2.2344 2.2477 2.2893 2.2922 2.3080 2.3641 2.3719 2.3914 2.4045 2.4415 2.4593 2.4704 2.4834 2.4920 2.4940 2.5022 2.5152 2.5206 2.5218 2.5263 2.5385 2.5555 2.6014 2.6096 2.6202 2.6278 2.6351 2.6454 2.6488 2.6538 2.6623 2.6675 2.6769 2.6865 2.6984 2.7047 2.7231 2.7335 2.7725 2.7820 2.7900 3.0044 3.0329 3.1371 3.1414 3.1652 3.4073 3.7034 3.7338 4.1569 4.1733 4.2112 4.3591 4.4267 4.4367 4.5874 4.6354 4.6524 4.6679 4.6868 4.8045 4.8604 4.8927 5.3564 5.7145 5.7820 5.8796 5.8951 5.9004 5.9746 6.1612 6.2928 6.3420 6.3456 6.5011 6.5710 6.6822 6.7824 6.8058 7.1265 7.1516 the Fermi energy is 2.4526 ev ! total energy = -4875.91344222 Ry Harris-Foulkes estimate = -4875.91344222 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70646.51298349 Ry hartree contribution = 35862.53457507 Ry xc contribution = -2022.09371352 Ry ewald contribution = 31932.46685569 Ry Dispersion Correction = -2.24672873 Ry smearing contrib. (-TS) = -0.06144725 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 51 iterations negative rho (up, down): 6.343E-04 4.961E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003352 0.00040993 0.00778257 atom 2 type 1 force = -0.00026508 -0.00002182 0.00774835 atom 3 type 1 force = -0.00012098 0.00007155 0.00621828 atom 4 type 1 force = 0.00012770 0.00011785 0.00729550 atom 5 type 1 force = 0.00037527 0.00327228 -0.01366961 atom 6 type 1 force = -0.00072816 0.00293492 -0.01262314 atom 7 type 1 force = -0.00033043 -0.00326004 -0.00069188 atom 8 type 1 force = -0.00022629 -0.00077169 0.00173797 atom 9 type 1 force = -0.00206003 -0.00044273 0.00074613 atom 10 type 1 force = -0.00039673 0.00021611 0.00124877 atom 11 type 1 force = -0.00444774 -0.00312835 0.00171059 atom 12 type 1 force = -0.00052550 0.00438905 0.00134478 atom 13 type 1 force = -0.00004179 -0.00016863 0.00782458 atom 14 type 1 force = 0.00028707 0.00002075 0.00788341 atom 15 type 1 force = -0.00003649 0.00006583 0.00648589 atom 16 type 1 force = 0.00013390 0.00009428 0.00636774 atom 17 type 1 force = 0.00028967 0.00119429 -0.01164841 atom 18 type 1 force = 0.00029346 0.00345136 -0.01211555 atom 19 type 1 force = 0.00045153 -0.00251633 -0.00150370 atom 20 type 1 force = -0.00009935 0.00207152 -0.00135009 atom 21 type 1 force = 0.00223243 -0.00318792 0.00013381 atom 22 type 1 force = 0.00158794 0.00041904 -0.00441230 atom 23 type 1 force = 0.00055459 -0.00241020 0.00281259 atom 24 type 1 force = -0.00210493 -0.00022738 -0.00200647 atom 25 type 1 force = -0.00001755 -0.00018308 0.00783631 atom 26 type 1 force = 0.00037862 0.00000194 0.00774028 atom 27 type 1 force = 0.00012614 0.00021833 0.00622848 atom 28 type 1 force = -0.00006265 0.00011506 0.00643571 atom 29 type 1 force = 0.00036749 0.00264072 -0.01147412 atom 30 type 1 force = 0.00122803 0.00288597 -0.01277639 atom 31 type 1 force = 0.00162614 -0.00095770 -0.00061339 atom 32 type 1 force = -0.00012252 0.00191489 -0.00206580 atom 33 type 1 force = 0.00154475 -0.00020296 -0.00612382 atom 34 type 1 force = -0.00072439 -0.00254398 0.00118956 atom 35 type 1 force = 0.00398556 -0.00067886 -0.00272621 atom 36 type 1 force = 0.00013786 -0.00142340 0.00047689 atom 37 type 1 force = 0.00000240 0.00032902 0.00782465 atom 38 type 1 force = -0.00020801 -0.00000515 0.00781564 atom 39 type 1 force = -0.00001581 0.00003317 0.00627920 atom 40 type 1 force = -0.00015310 0.00006262 0.00661015 atom 41 type 1 force = 0.00051289 0.00191289 -0.01162472 atom 42 type 1 force = 0.00081871 0.00308838 -0.01113259 atom 43 type 1 force = -0.00180749 -0.00188818 -0.00173162 atom 44 type 1 force = -0.00216579 0.00155043 -0.00266672 atom 45 type 1 force = -0.00092234 -0.00119776 -0.00507359 atom 46 type 1 force = 0.00152937 0.00134497 -0.00653361 atom 47 type 1 force = -0.00103304 -0.00126376 0.00559205 atom 48 type 1 force = 0.00338965 0.00058669 0.00057750 atom 49 type 2 force = 0.00330582 0.00052574 0.00139484 atom 50 type 2 force = -0.00372639 0.00616355 -0.00138642 atom 51 type 3 force = 0.00065629 -0.00602106 0.00897395 atom 52 type 3 force = -0.00309225 0.00171829 -0.00239885 atom 53 type 3 force = -0.00293619 -0.00505932 -0.00340247 atom 54 type 3 force = 0.00246127 -0.00626115 -0.00056469 Total force = 0.025988 Total SCF correction = 0.000055 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.343E-04 4.961E-04 total stress (Ry/bohr**3) (kbar) P= -28.18 -0.00024942 0.00000236 -0.00000518 -36.69 0.35 -0.76 0.00000236 -0.00025173 -0.00002206 0.35 -37.03 -3.25 -0.00000518 -0.00002206 -0.00007363 -0.76 -3.25 -10.83 number of scf cycles = 31 number of bfgs steps = 30 energy old = -4875.9123830646 Ry energy new = -4875.9134422167 Ry CASE: energy _new < energy _old new trust radius = 0.1505188505 bohr new conv_thr = 0.0000000009 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.758639409 3.547904632 5.214893357 Ni 3.517802257 1.788263630 5.200632762 Ni 3.517286540 3.546815581 6.927300537 Ni 1.776113768 1.808877927 6.934063718 Ni 1.762674192 3.596953918 8.604448585 Ni 3.484024041 1.757934834 8.739983761 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.763214223 7.064865820 5.223391954 Ni 3.517408305 5.299039107 5.217957361 Ni 3.510120570 7.111568272 6.937578216 Ni 1.768626829 5.316451941 6.937928891 Ni 1.724181689 7.075288806 8.606021427 Ni 3.534982811 5.346156984 8.614455952 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.276570876 3.542432939 5.212833103 Ni 7.036547605 1.778357039 5.222299299 Ni 7.041910650 3.555431799 6.928313240 Ni 5.257928029 1.808801220 6.927104884 Ni 5.287733800 3.592278143 8.554849517 Ni 7.030698781 1.824031865 8.607841360 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.281726546 7.059527649 5.220336405 Ni 7.043820549 5.298769681 5.225261995 Ni 7.037708387 7.079567643 6.932855614 Ni 5.265365166 5.327453814 6.921535902 Ni 5.298384107 7.086353825 8.583318986 Ni 7.013576075 5.317949406 8.608535046 N 3.845830992 2.303078220 10.679217684 N 2.827237319 3.072824297 11.349726788 H 4.646504829 2.939232954 10.490841408 H 4.175851747 1.482419735 11.215971576 H 3.047858055 3.182114567 12.344814452 H 1.924775533 2.627028121 11.217105502 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001060 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001059 negative rho (up, down): 6.587E-04 5.251E-04 total cpu time spent up to now is 18223.5 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 9.002E-04 7.510E-04 total cpu time spent up to now is 18246.5 secs total energy = -4875.91419477 Ry Harris-Foulkes estimate = -4875.91476032 Ry estimated scf accuracy < 0.00401506 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 4.2 negative rho (up, down): 8.593E-04 7.145E-04 total cpu time spent up to now is 18259.3 secs total energy = -4875.91176219 Ry Harris-Foulkes estimate = -4875.91658716 Ry estimated scf accuracy < 0.28656514 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 3.6 negative rho (up, down): 8.618E-04 7.241E-04 total cpu time spent up to now is 18271.4 secs total energy = -4875.91269889 Ry Harris-Foulkes estimate = -4875.91607129 Ry estimated scf accuracy < 0.31295924 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 1.9 negative rho (up, down): 8.769E-04 7.453E-04 total cpu time spent up to now is 18280.6 secs total energy = -4875.91390684 Ry Harris-Foulkes estimate = -4875.91496667 Ry estimated scf accuracy < 0.04493694 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 1.0 negative rho (up, down): 7.886E-04 6.511E-04 total cpu time spent up to now is 18287.7 secs total energy = -4875.91430986 Ry Harris-Foulkes estimate = -4875.91461728 Ry estimated scf accuracy < 0.00578754 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 2.0 negative rho (up, down): 6.889E-04 5.478E-04 total cpu time spent up to now is 18295.6 secs total energy = -4875.91414215 Ry Harris-Foulkes estimate = -4875.91488681 Ry estimated scf accuracy < 0.01342828 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 2.0 negative rho (up, down): 6.740E-04 5.332E-04 total cpu time spent up to now is 18303.5 secs total energy = -4875.91447529 Ry Harris-Foulkes estimate = -4875.91467397 Ry estimated scf accuracy < 0.00337667 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.84E-07, avg # of iterations = 1.0 negative rho (up, down): 6.635E-04 5.227E-04 total cpu time spent up to now is 18310.7 secs total energy = -4875.91457702 Ry Harris-Foulkes estimate = -4875.91460197 Ry estimated scf accuracy < 0.00035181 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.12E-08, avg # of iterations = 1.0 negative rho (up, down): 6.560E-04 5.173E-04 total cpu time spent up to now is 18317.9 secs total energy = -4875.91458567 Ry Harris-Foulkes estimate = -4875.91461853 Ry estimated scf accuracy < 0.00068974 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.12E-08, avg # of iterations = 2.0 negative rho (up, down): 6.497E-04 5.097E-04 total cpu time spent up to now is 18325.7 secs total energy = -4875.91458612 Ry Harris-Foulkes estimate = -4875.91462514 Ry estimated scf accuracy < 0.00052576 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.12E-08, avg # of iterations = 1.0 negative rho (up, down): 6.453E-04 5.062E-04 total cpu time spent up to now is 18332.9 secs total energy = -4875.91460726 Ry Harris-Foulkes estimate = -4875.91461353 Ry estimated scf accuracy < 0.00011251 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.9 negative rho (up, down): 6.426E-04 5.042E-04 total cpu time spent up to now is 18340.8 secs total energy = -4875.91460044 Ry Harris-Foulkes estimate = -4875.91462319 Ry estimated scf accuracy < 0.00051768 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.4 negative rho (up, down): 6.408E-04 5.030E-04 total cpu time spent up to now is 18348.2 secs total energy = -4875.91457993 Ry Harris-Foulkes estimate = -4875.91465115 Ry estimated scf accuracy < 0.00828438 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.391E-04 5.013E-04 total cpu time spent up to now is 18355.4 secs total energy = -4875.91461534 Ry Harris-Foulkes estimate = -4875.91461862 Ry estimated scf accuracy < 0.00011178 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 5.000E-04 total cpu time spent up to now is 18362.5 secs total energy = -4875.91461681 Ry Harris-Foulkes estimate = -4875.91461856 Ry estimated scf accuracy < 0.00002768 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.988E-04 total cpu time spent up to now is 18369.6 secs total energy = -4875.91461600 Ry Harris-Foulkes estimate = -4875.91461949 Ry estimated scf accuracy < 0.00008709 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.984E-04 total cpu time spent up to now is 18376.7 secs total energy = -4875.91461661 Ry Harris-Foulkes estimate = -4875.91461932 Ry estimated scf accuracy < 0.00007645 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 1.0 negative rho (up, down): 6.358E-04 4.979E-04 total cpu time spent up to now is 18383.8 secs total energy = -4875.91461787 Ry Harris-Foulkes estimate = -4875.91461845 Ry estimated scf accuracy < 0.00001172 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 1.0 negative rho (up, down): 6.354E-04 4.974E-04 total cpu time spent up to now is 18390.9 secs total energy = -4875.91461804 Ry Harris-Foulkes estimate = -4875.91461839 Ry estimated scf accuracy < 0.00000400 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 1.8 negative rho (up, down): 6.352E-04 4.973E-04 total cpu time spent up to now is 18398.8 secs total energy = -4875.91461800 Ry Harris-Foulkes estimate = -4875.91461851 Ry estimated scf accuracy < 0.00000909 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 1.0 negative rho (up, down): 6.351E-04 4.973E-04 total cpu time spent up to now is 18405.9 secs total energy = -4875.91461821 Ry Harris-Foulkes estimate = -4875.91461844 Ry estimated scf accuracy < 0.00000445 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 1.0 negative rho (up, down): 6.348E-04 4.969E-04 total cpu time spent up to now is 18413.1 secs total energy = -4875.91461830 Ry Harris-Foulkes estimate = -4875.91461838 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.0 negative rho (up, down): 6.347E-04 4.967E-04 total cpu time spent up to now is 18420.4 secs total energy = -4875.91461814 Ry Harris-Foulkes estimate = -4875.91461848 Ry estimated scf accuracy < 0.00001770 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.0 negative rho (up, down): 6.347E-04 4.967E-04 total cpu time spent up to now is 18427.6 secs total energy = -4875.91461818 Ry Harris-Foulkes estimate = -4875.91461856 Ry estimated scf accuracy < 0.00003982 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.0 negative rho (up, down): 6.346E-04 4.966E-04 total cpu time spent up to now is 18434.7 secs total energy = -4875.91461835 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000135 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.0 negative rho (up, down): 6.346E-04 4.966E-04 total cpu time spent up to now is 18441.8 secs total energy = -4875.91461836 Ry Harris-Foulkes estimate = -4875.91461839 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.965E-04 total cpu time spent up to now is 18448.8 secs total energy = -4875.91461837 Ry Harris-Foulkes estimate = -4875.91461839 Ry estimated scf accuracy < 0.00000079 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.964E-04 total cpu time spent up to now is 18456.0 secs total energy = -4875.91461835 Ry Harris-Foulkes estimate = -4875.91461842 Ry estimated scf accuracy < 0.00000236 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.964E-04 total cpu time spent up to now is 18463.1 secs total energy = -4875.91461838 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.964E-04 total cpu time spent up to now is 18470.2 secs total energy = -4875.91461839 Ry Harris-Foulkes estimate = -4875.91461839 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18477.4 secs total energy = -4875.91461838 Ry Harris-Foulkes estimate = -4875.91461841 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18484.5 secs total energy = -4875.91461839 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18491.6 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18498.7 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18505.9 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18513.2 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18520.4 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18527.7 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18534.9 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18542.1 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 4.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18549.2 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.84E-13, avg # of iterations = 2.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18557.1 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18564.3 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18571.4 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18578.5 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18585.7 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18592.9 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 4.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18600.0 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18607.1 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 4.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 total cpu time spent up to now is 18614.3 secs total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.963E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7162 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 3 charge: 7.3373 magn: 0.6520 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6538 constr: 0.0000 atom: 5 charge: 7.3420 magn: 0.6147 constr: 0.0000 atom: 6 charge: 7.3417 magn: 0.6208 constr: 0.0000 atom: 7 charge: 7.3316 magn: 0.6103 constr: 0.0000 atom: 8 charge: 7.3265 magn: 0.6166 constr: 0.0000 atom: 9 charge: 7.2732 magn: 0.6404 constr: 0.0000 atom: 10 charge: 7.2826 magn: 0.6261 constr: 0.0000 atom: 11 charge: 7.0543 magn: 0.6801 constr: 0.0000 atom: 12 charge: 7.2319 magn: 0.5858 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6520 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6455 constr: 0.0000 atom: 17 charge: 7.3414 magn: 0.6193 constr: 0.0000 atom: 18 charge: 7.3416 magn: 0.6086 constr: 0.0000 atom: 19 charge: 7.3351 magn: 0.6144 constr: 0.0000 atom: 20 charge: 7.3329 magn: 0.6176 constr: 0.0000 atom: 21 charge: 7.2944 magn: 0.6184 constr: 0.0000 atom: 22 charge: 7.2973 magn: 0.6332 constr: 0.0000 atom: 23 charge: 7.2585 magn: 0.7034 constr: 0.0000 atom: 24 charge: 7.2684 magn: 0.6915 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7208 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7179 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6517 constr: 0.0000 atom: 28 charge: 7.3375 magn: 0.6457 constr: 0.0000 atom: 29 charge: 7.3416 magn: 0.6131 constr: 0.0000 atom: 30 charge: 7.3415 magn: 0.6224 constr: 0.0000 atom: 31 charge: 7.3325 magn: 0.6059 constr: 0.0000 atom: 32 charge: 7.3364 magn: 0.6233 constr: 0.0000 atom: 33 charge: 7.3098 magn: 0.6385 constr: 0.0000 atom: 34 charge: 7.3050 magn: 0.6377 constr: 0.0000 atom: 35 charge: 7.2594 magn: 0.6448 constr: 0.0000 atom: 36 charge: 7.2793 magn: 0.6833 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7183 constr: 0.0000 atom: 38 charge: 7.3480 magn: 0.7197 constr: 0.0000 atom: 39 charge: 7.3373 magn: 0.6520 constr: 0.0000 atom: 40 charge: 7.3375 magn: 0.6455 constr: 0.0000 atom: 41 charge: 7.3412 magn: 0.6137 constr: 0.0000 atom: 42 charge: 7.3414 magn: 0.6124 constr: 0.0000 atom: 43 charge: 7.3356 magn: 0.6112 constr: 0.0000 atom: 44 charge: 7.3367 magn: 0.6232 constr: 0.0000 atom: 45 charge: 7.3194 magn: 0.6347 constr: 0.0000 atom: 46 charge: 7.3110 magn: 0.6341 constr: 0.0000 atom: 47 charge: 7.2338 magn: 0.6955 constr: 0.0000 atom: 48 charge: 7.2788 magn: 0.7022 constr: 0.0000 atom: 49 charge: 0.4053 magn: -0.0003 constr: 0.0000 atom: 50 charge: 0.5752 magn: -0.0003 constr: 0.0000 atom: 51 charge: 0.0362 magn: -0.0011 constr: 0.0000 atom: 52 charge: 0.1134 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.2039 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.4844 magn: -0.0006 constr: 0.0000 total cpu time spent up to now is 18621.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6640 -13.5480 -7.3768 -7.1574 -6.5539 -6.2806 -5.5734 -4.2383 -3.7072 -3.6981 -3.6957 -3.6838 -3.0303 -2.9545 -2.9511 -2.9407 -2.8586 -2.5793 -2.4465 -2.4414 -2.4288 -2.4236 -2.2574 -2.2280 -2.2232 -2.1763 -2.1753 -2.1673 -2.1272 -2.1262 -2.0413 -2.0386 -2.0309 -1.9557 -1.7886 -1.7777 -1.7640 -1.7289 -1.7287 -1.5664 -1.5170 -1.5018 -1.5017 -1.4402 -1.3823 -1.3810 -1.3733 -1.3681 -1.3670 -1.3487 -1.2526 -1.2488 -1.2337 -1.2296 -1.2108 -1.2020 -1.0398 -0.9525 -0.9493 -0.9427 -0.9377 -0.9368 -0.9304 -0.9293 -0.9280 -0.8047 -0.8000 -0.7984 -0.7920 -0.7870 -0.7862 -0.7821 -0.7774 -0.7713 -0.7672 -0.7295 -0.7161 -0.7065 -0.7035 -0.6913 -0.6882 -0.6845 -0.6595 -0.5936 -0.5934 -0.5922 -0.5896 -0.5761 -0.5090 -0.4230 -0.4190 -0.4167 -0.3940 -0.3620 -0.3576 -0.3496 -0.3448 -0.2396 -0.2302 -0.2209 -0.2178 -0.2016 -0.1730 -0.1552 -0.1516 -0.1495 -0.0860 -0.0799 -0.0738 -0.0710 -0.0635 -0.0574 -0.0528 -0.0503 0.0040 0.0127 0.0223 0.0321 0.0375 0.0565 0.0666 0.0804 0.0838 0.1525 0.1583 0.1687 0.1721 0.1788 0.1918 0.1937 0.2122 0.3105 0.3152 0.3181 0.3391 0.3560 0.3575 0.4926 0.5088 0.5173 0.5283 0.5391 0.5786 0.6164 0.6170 0.6175 0.6178 0.6424 0.6617 0.6677 0.6768 0.6903 0.6967 0.7125 0.7133 0.7150 0.7433 0.7480 0.7810 0.7951 0.8142 0.8300 0.8374 0.8463 0.8625 0.8921 0.8973 0.9007 0.9114 0.9222 0.9296 0.9309 0.9337 0.9343 0.9679 0.9835 0.9944 1.0072 1.0153 1.0241 1.0267 1.0295 1.0440 1.0465 1.0858 1.1083 1.1121 1.1204 1.1297 1.1348 1.1433 1.1523 1.1615 1.1856 1.1885 1.1896 1.2034 1.2438 1.2887 1.2982 1.3018 1.3376 1.3478 1.3563 1.3583 1.3625 1.3645 1.3696 1.3756 1.3758 1.3831 1.4735 1.5186 1.5241 1.5318 1.5467 1.5577 1.5630 1.5661 1.5851 1.6194 1.6352 1.6707 1.6800 1.6975 1.7040 1.7093 1.7157 1.7242 1.7337 1.7374 1.7615 1.7679 1.7842 1.7957 1.8053 1.8549 1.8629 1.8640 1.8731 1.8809 1.8833 1.8845 1.8943 1.8963 1.8997 1.9144 1.9803 1.9862 1.9921 2.0035 2.0045 2.0072 2.0100 2.0139 2.0362 2.0412 2.0876 2.2663 2.2727 2.6044 2.6161 2.6295 2.6448 2.6488 2.6868 2.7100 2.7643 3.2237 3.2431 3.2549 3.2748 3.3418 3.3961 3.4263 3.4280 3.4372 3.7278 3.7458 3.7703 3.9500 4.3599 5.0115 5.2995 5.3100 5.3176 5.3459 5.3803 5.6109 5.9848 6.5165 6.5586 6.7044 6.8609 6.8825 6.9800 6.9998 7.0000 7.0391 7.0530 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6640 -13.5481 -7.3780 -7.1574 -6.3264 -6.1462 -5.2452 -5.1566 -4.2936 -3.9343 -3.4463 -3.4445 -3.1145 -2.8771 -2.8248 -2.8118 -2.8091 -2.6725 -2.5605 -2.5546 -2.5037 -2.4577 -2.2715 -2.2558 -2.2094 -2.1328 -2.1055 -2.0454 -2.0430 -1.9443 -1.9231 -1.9147 -1.8998 -1.8581 -1.7232 -1.6699 -1.6483 -1.6255 -1.6156 -1.5929 -1.5766 -1.5710 -1.5539 -1.4722 -1.4461 -1.3784 -1.3473 -1.3441 -1.3352 -1.3298 -1.3178 -1.2968 -1.2827 -1.2393 -1.2352 -1.2207 -1.1914 -1.1774 -1.1613 -1.1466 -1.1413 -1.1321 -1.0757 -1.0664 -1.0523 -0.9733 -0.8893 -0.8820 -0.8177 -0.8092 -0.7813 -0.7661 -0.7626 -0.7592 -0.7522 -0.7474 -0.7381 -0.7330 -0.6880 -0.5975 -0.5799 -0.5528 -0.5385 -0.5234 -0.5014 -0.4785 -0.4588 -0.4502 -0.4040 -0.3916 -0.3657 -0.3617 -0.3562 -0.3524 -0.3279 -0.3208 -0.3060 -0.2898 -0.2569 -0.2224 -0.2105 -0.1512 -0.1083 -0.1051 -0.0844 -0.0823 -0.0791 -0.0675 -0.0592 -0.0484 -0.0422 -0.0386 -0.0094 0.0101 0.0471 0.0566 0.0672 0.0892 0.0969 0.1247 0.1290 0.1425 0.1481 0.1549 0.1568 0.1651 0.1986 0.2124 0.2557 0.2677 0.2821 0.2887 0.2944 0.3012 0.3094 0.3144 0.3411 0.3500 0.3613 0.4499 0.4598 0.4732 0.4892 0.5026 0.5058 0.5110 0.5218 0.5269 0.5380 0.5553 0.5600 0.5661 0.5966 0.6010 0.6558 0.7189 0.7276 0.7445 0.7496 0.7585 0.7692 0.7734 0.7803 0.7838 0.7891 0.8004 0.8095 0.8322 0.9106 0.9200 0.9306 0.9333 0.9661 0.9732 0.9853 0.9963 1.0431 1.0525 1.0600 1.0680 1.0823 1.1057 1.1282 1.1431 1.1508 1.1706 1.1731 1.1996 1.2352 1.2443 1.2680 1.2774 1.2874 1.2975 1.3075 1.3119 1.3223 1.3350 1.3390 1.3475 1.3671 1.3793 1.3977 1.4044 1.4090 1.4181 1.4232 1.4360 1.4470 1.5005 1.5061 1.5198 1.5228 1.5326 1.5379 1.5423 1.5484 1.5745 1.5952 1.5995 1.6243 1.6281 1.6317 1.6361 1.6694 1.6933 1.6966 1.7009 1.7055 1.7086 1.7218 1.7290 1.7340 1.7418 1.7511 1.7562 1.7675 1.7859 1.7941 1.8061 1.8104 1.8177 1.8201 1.8279 1.8325 1.8517 1.8565 1.8795 1.8926 1.8969 1.8983 1.9146 1.9424 1.9853 2.0071 2.0152 2.0465 2.0499 2.1098 2.2866 2.2923 2.3354 2.3397 2.4847 2.4950 2.5399 2.5666 2.5832 2.7489 2.9704 3.5164 3.5650 3.7141 3.7563 3.7892 3.8692 4.0534 4.2019 4.7296 4.8217 4.9530 5.0941 5.1022 5.1350 5.2924 5.3557 5.4438 5.6379 5.7786 6.1656 6.2075 6.3368 6.6699 6.8095 6.8750 6.9523 7.0294 7.1527 7.2903 7.3586 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6639 -13.5487 -7.3774 -7.1608 -6.2901 -5.8245 -4.9292 -4.8465 -4.8436 -4.0359 -4.0302 -3.9756 -3.6668 -3.3513 -3.0013 -2.9428 -2.6870 -2.5271 -2.3408 -2.2875 -2.2718 -2.0465 -2.0262 -2.0217 -2.0140 -1.9722 -1.9436 -1.9174 -1.8866 -1.8752 -1.8567 -1.8399 -1.8067 -1.7709 -1.6363 -1.6295 -1.6076 -1.5984 -1.5641 -1.5624 -1.5440 -1.5004 -1.4865 -1.4765 -1.4618 -1.4570 -1.4364 -1.4238 -1.3972 -1.3960 -1.3819 -1.3714 -1.3334 -1.3312 -1.3282 -1.3228 -1.2811 -1.2495 -1.2434 -1.2278 -1.1680 -1.1666 -1.0407 -1.0389 -1.0055 -1.0038 -0.9795 -0.9191 -0.9152 -0.8736 -0.8639 -0.8528 -0.8035 -0.7915 -0.7842 -0.7572 -0.7292 -0.7196 -0.5988 -0.5879 -0.5710 -0.5638 -0.5615 -0.5566 -0.5446 -0.5138 -0.4810 -0.4742 -0.4597 -0.4581 -0.4512 -0.3933 -0.3744 -0.3742 -0.2794 -0.2418 -0.2382 -0.1847 -0.1603 -0.1554 -0.1419 -0.1074 -0.1040 -0.0991 -0.0806 -0.0711 -0.0630 -0.0466 -0.0306 -0.0123 -0.0082 -0.0005 0.0013 0.0062 0.0842 0.0880 0.1040 0.1148 0.1285 0.1436 0.1484 0.1561 0.1607 0.1739 0.1810 0.1998 0.2040 0.2110 0.2245 0.2386 0.2649 0.2696 0.2756 0.2868 0.3005 0.3254 0.3313 0.3379 0.3456 0.3630 0.4127 0.4423 0.4606 0.4690 0.4801 0.5034 0.5053 0.5322 0.5492 0.5549 0.5741 0.5746 0.5816 0.5848 0.5915 0.6093 0.6327 0.6765 0.7177 0.7255 0.7727 0.7781 0.7867 0.7960 0.8065 0.8134 0.8174 0.8219 0.8312 0.8382 0.8420 0.8802 0.9036 0.9227 0.9397 0.9485 0.9836 0.9983 1.0048 1.0084 1.0154 1.0817 1.0889 1.0929 1.1067 1.1147 1.1382 1.1674 1.1769 1.1797 1.2152 1.2213 1.2258 1.2283 1.2443 1.2485 1.2504 1.2549 1.2784 1.2986 1.3090 1.3409 1.3502 1.3979 1.4023 1.4138 1.4166 1.4243 1.4272 1.4571 1.4669 1.4783 1.4825 1.4831 1.4991 1.5105 1.5211 1.5290 1.5491 1.5552 1.5870 1.6104 1.6313 1.6470 1.6638 1.6697 1.7113 1.7336 1.7363 1.7504 1.7611 1.7730 1.7742 1.7757 1.7921 1.8015 1.8036 1.8087 1.8151 1.8210 1.8381 1.8554 1.8730 1.8753 1.8843 1.8888 1.8917 1.8937 1.9035 1.9063 1.9090 1.9125 1.9232 1.9274 1.9307 1.9576 1.9923 1.9976 2.0057 2.0593 2.4945 2.5452 2.6029 2.6077 2.7186 3.0474 3.2649 3.2907 3.7050 3.7125 3.9310 4.0131 4.0254 4.0473 4.2990 4.3268 4.3979 4.4207 4.4337 4.5861 4.5910 4.6541 5.3112 5.4951 5.6088 5.6369 5.6589 5.6708 5.7669 6.0285 6.0781 6.0806 6.2596 6.4577 6.5091 6.5822 6.6482 6.7072 6.9349 6.9618 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6640 -13.5487 -7.3762 -7.1610 -6.3168 -6.1467 -5.2465 -5.1576 -4.2959 -3.9369 -3.4493 -3.4390 -3.1234 -2.8641 -2.8267 -2.8120 -2.8063 -2.6783 -2.5602 -2.5539 -2.5066 -2.4484 -2.2710 -2.2577 -2.2062 -2.1308 -2.1104 -2.0485 -2.0445 -1.9446 -1.9235 -1.9142 -1.9021 -1.8527 -1.7192 -1.6707 -1.6481 -1.6253 -1.6154 -1.5908 -1.5815 -1.5724 -1.5538 -1.4696 -1.4489 -1.3800 -1.3470 -1.3400 -1.3359 -1.3313 -1.3180 -1.2947 -1.2817 -1.2415 -1.2338 -1.2237 -1.1911 -1.1778 -1.1612 -1.1500 -1.1422 -1.1283 -1.0771 -1.0653 -1.0534 -0.9729 -0.8915 -0.8790 -0.8183 -0.8074 -0.7820 -0.7683 -0.7648 -0.7587 -0.7510 -0.7458 -0.7402 -0.7298 -0.6895 -0.5954 -0.5762 -0.5537 -0.5368 -0.5294 -0.5023 -0.4793 -0.4592 -0.4499 -0.4043 -0.3914 -0.3620 -0.3606 -0.3584 -0.3524 -0.3296 -0.3243 -0.3089 -0.2892 -0.2606 -0.2204 -0.2102 -0.1458 -0.1101 -0.0985 -0.0892 -0.0832 -0.0816 -0.0707 -0.0647 -0.0574 -0.0385 -0.0348 -0.0005 0.0053 0.0459 0.0607 0.0710 0.0943 0.0967 0.1057 0.1404 0.1420 0.1525 0.1554 0.1577 0.1641 0.1958 0.2108 0.2534 0.2689 0.2799 0.2843 0.2970 0.3025 0.3116 0.3147 0.3413 0.3532 0.3622 0.4460 0.4605 0.4744 0.4892 0.5034 0.5069 0.5112 0.5244 0.5258 0.5364 0.5544 0.5609 0.5644 0.5967 0.6043 0.6550 0.7177 0.7335 0.7435 0.7484 0.7574 0.7712 0.7732 0.7777 0.7838 0.7879 0.7989 0.8055 0.8354 0.9071 0.9204 0.9310 0.9354 0.9645 0.9726 0.9799 1.0038 1.0489 1.0521 1.0657 1.0680 1.0844 1.1019 1.1269 1.1472 1.1489 1.1660 1.1779 1.1954 1.2333 1.2468 1.2659 1.2793 1.2881 1.2948 1.3075 1.3163 1.3205 1.3326 1.3378 1.3482 1.3605 1.3791 1.3985 1.4052 1.4090 1.4161 1.4247 1.4358 1.4465 1.4987 1.5057 1.5163 1.5242 1.5324 1.5378 1.5410 1.5471 1.5756 1.5963 1.6048 1.6237 1.6291 1.6319 1.6366 1.6685 1.6922 1.6973 1.7015 1.7049 1.7091 1.7224 1.7280 1.7338 1.7418 1.7499 1.7560 1.7701 1.7846 1.7941 1.8075 1.8104 1.8171 1.8199 1.8272 1.8331 1.8483 1.8564 1.8820 1.8903 1.8965 1.8982 1.9144 1.9417 1.9851 2.0057 2.0160 2.0458 2.0505 2.1102 2.2848 2.2956 2.3353 2.3397 2.4822 2.4978 2.5205 2.5740 2.5873 2.7560 2.9704 3.5248 3.5584 3.7213 3.7502 3.7846 3.8429 4.0579 4.2117 4.7478 4.8061 4.9571 5.0960 5.1028 5.1285 5.2400 5.3715 5.4687 5.6076 5.8027 6.1502 6.2112 6.3334 6.6617 6.8209 6.8868 6.9104 7.0469 7.1777 7.2999 7.3520 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6639 -13.5486 -7.3773 -7.1607 -6.2902 -5.8243 -4.9289 -4.8492 -4.8415 -4.0425 -4.0253 -3.9748 -3.6661 -3.3496 -3.0093 -2.9388 -2.6792 -2.5304 -2.3409 -2.2877 -2.2749 -2.0459 -2.0253 -2.0215 -2.0147 -1.9740 -1.9401 -1.9189 -1.8868 -1.8754 -1.8560 -1.8394 -1.8070 -1.7703 -1.6349 -1.6295 -1.6103 -1.5967 -1.5642 -1.5636 -1.5434 -1.4959 -1.4904 -1.4706 -1.4635 -1.4568 -1.4425 -1.4247 -1.3980 -1.3965 -1.3819 -1.3667 -1.3335 -1.3310 -1.3285 -1.3217 -1.2804 -1.2493 -1.2450 -1.2300 -1.1692 -1.1673 -1.0411 -1.0399 -1.0078 -1.0027 -0.9793 -0.9223 -0.9109 -0.8767 -0.8640 -0.8533 -0.8076 -0.7890 -0.7805 -0.7571 -0.7280 -0.7171 -0.5970 -0.5827 -0.5724 -0.5633 -0.5574 -0.5545 -0.5411 -0.5275 -0.4837 -0.4685 -0.4618 -0.4578 -0.4541 -0.3923 -0.3750 -0.3737 -0.2804 -0.2415 -0.2389 -0.1847 -0.1625 -0.1518 -0.1443 -0.1091 -0.1031 -0.0977 -0.0806 -0.0709 -0.0649 -0.0492 -0.0278 -0.0116 -0.0088 -0.0017 0.0046 0.0059 0.0833 0.0893 0.1003 0.1066 0.1276 0.1401 0.1459 0.1564 0.1644 0.1763 0.1832 0.1970 0.2047 0.2103 0.2258 0.2444 0.2647 0.2729 0.2768 0.2875 0.3144 0.3275 0.3321 0.3376 0.3455 0.3605 0.4129 0.4457 0.4601 0.4702 0.4788 0.5019 0.5070 0.5285 0.5466 0.5689 0.5738 0.5761 0.5793 0.5836 0.5924 0.6062 0.6276 0.6662 0.7069 0.7310 0.7670 0.7746 0.7801 0.8005 0.8089 0.8119 0.8211 0.8285 0.8342 0.8375 0.8627 0.8811 0.9032 0.9215 0.9321 0.9536 0.9822 0.9983 1.0007 1.0049 1.0207 1.0792 1.0901 1.0918 1.1061 1.1132 1.1353 1.1689 1.1706 1.1826 1.2092 1.2228 1.2261 1.2306 1.2410 1.2454 1.2508 1.2544 1.2860 1.2964 1.3023 1.3422 1.3498 1.3997 1.4040 1.4109 1.4176 1.4225 1.4366 1.4553 1.4715 1.4777 1.4788 1.4859 1.4963 1.5107 1.5218 1.5284 1.5393 1.5523 1.5859 1.6137 1.6398 1.6484 1.6636 1.6735 1.7098 1.7254 1.7352 1.7498 1.7616 1.7721 1.7742 1.7788 1.7940 1.8007 1.8033 1.8101 1.8144 1.8218 1.8335 1.8604 1.8718 1.8752 1.8835 1.8890 1.8931 1.8944 1.9019 1.9042 1.9097 1.9136 1.9235 1.9269 1.9313 1.9561 1.9901 2.0034 2.0064 2.0530 2.4841 2.5618 2.5980 2.6049 2.7286 3.0293 3.2596 3.2877 3.7056 3.7156 3.9134 4.0218 4.0446 4.0802 4.2943 4.3181 4.3778 4.4270 4.4514 4.5650 4.5918 4.6437 5.3023 5.5673 5.6192 5.6420 5.6578 5.6704 5.7773 6.0340 6.0746 6.0900 6.1970 6.4391 6.5266 6.5851 6.5893 6.6841 6.9417 6.9711 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6552 -13.5434 -7.3730 -7.1525 -6.6017 -6.2856 -5.6203 -4.2712 -3.7137 -3.7070 -3.7044 -3.6930 -2.9976 -2.9334 -2.9299 -2.9199 -2.8115 -2.4656 -2.1068 -2.1032 -2.0843 -2.0838 -1.9865 -1.9345 -1.9320 -1.9229 -1.9160 -1.9133 -1.8994 -1.8743 -1.8679 -1.8583 -1.8582 -1.8060 -1.4007 -1.3805 -1.2688 -1.2214 -1.2040 -1.1829 -1.1813 -1.1690 -1.1689 -1.0707 -1.0661 -1.0591 -1.0185 -0.8873 -0.8811 -0.8781 -0.8611 -0.8371 -0.8021 -0.8010 -0.7773 -0.7223 -0.5780 -0.5700 -0.5643 -0.5425 -0.5097 -0.4380 -0.3518 -0.3459 -0.3447 -0.3339 -0.2621 -0.2610 -0.2558 -0.2494 -0.2348 -0.2317 -0.2298 -0.2201 -0.2139 -0.2056 -0.1921 -0.1736 -0.1654 -0.1295 -0.1093 -0.1078 -0.1048 -0.0944 -0.0428 -0.0425 -0.0422 -0.0412 0.0856 0.0885 0.0912 0.1105 0.1161 0.1261 0.1270 0.1337 0.1386 0.2916 0.2950 0.3226 0.3234 0.3640 0.3879 0.4013 0.4119 0.4463 0.4580 0.4791 0.4809 0.5044 0.5064 0.5088 0.5239 0.5383 0.6060 0.6141 0.6298 0.6325 0.6340 0.6452 0.6954 0.7304 0.7356 0.7394 0.7465 0.7546 0.7572 0.7956 0.7976 0.8039 0.8251 0.9106 0.9305 0.9466 0.9556 0.9599 0.9616 0.9642 0.9793 1.0651 1.0668 1.1434 1.1714 1.2634 1.2670 1.2982 1.3053 1.3244 1.3319 1.3326 1.3327 1.3336 1.3406 1.3455 1.3587 1.3849 1.3964 1.3990 1.3997 1.4118 1.4162 1.4314 1.4476 1.4879 1.4905 1.5005 1.5063 1.5135 1.5181 1.5300 1.5652 1.5799 1.5920 1.6134 1.6192 1.6298 1.6326 1.6382 1.6407 1.6454 1.6759 1.6966 1.6991 1.7024 1.7362 1.7409 1.7439 1.7587 1.7608 1.7636 1.7702 1.7846 1.8045 1.8223 1.8334 1.8386 1.8416 1.8506 1.8905 1.9032 1.9257 1.9464 1.9529 1.9830 1.9885 2.0265 2.0729 2.0920 2.0967 2.1014 2.1036 2.1053 2.1064 2.1122 2.1204 2.1248 2.1442 2.1828 2.1860 2.1981 2.2429 2.2736 2.3020 2.3877 2.4349 2.4410 2.4525 2.4827 2.4838 2.4901 2.4962 2.5035 2.5099 2.5157 2.5217 2.5273 2.5335 2.5395 2.5429 2.5668 2.5687 2.6181 2.6302 2.6366 2.6435 2.6477 2.6496 2.6649 2.7360 2.7662 2.7676 2.7734 2.7887 2.7926 2.7978 2.7991 2.8011 2.8177 2.9293 2.9695 2.9822 3.0065 3.0854 3.1094 3.1791 3.1898 3.1972 3.2258 3.4318 3.6527 3.6622 3.6751 3.7321 3.8925 3.8973 3.9026 3.9151 4.1566 4.1775 4.1986 4.2891 4.4056 5.0144 5.3351 5.3441 5.5425 5.5907 5.6271 5.8322 5.9871 6.4964 6.6716 6.7911 6.9457 6.9720 7.0289 7.1268 7.1499 7.1958 7.1986 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6552 -13.5435 -7.3744 -7.1525 -6.3384 -6.1852 -5.2910 -5.2010 -4.3270 -3.9606 -3.4387 -3.4367 -3.1063 -2.8089 -2.7519 -2.7331 -2.7292 -2.5926 -2.4175 -2.3470 -2.3365 -2.2908 -1.9522 -1.9460 -1.9255 -1.8986 -1.8739 -1.7801 -1.7223 -1.6854 -1.6783 -1.6710 -1.5269 -1.5055 -1.3593 -1.2395 -1.2322 -1.2210 -1.2147 -1.1930 -1.1079 -1.0835 -1.0778 -1.0713 -1.0618 -1.0554 -1.0074 -0.8858 -0.8723 -0.8222 -0.8110 -0.7936 -0.7874 -0.7810 -0.7678 -0.7604 -0.7577 -0.7156 -0.7061 -0.6935 -0.6885 -0.6704 -0.6047 -0.5279 -0.4983 -0.4794 -0.3848 -0.3594 -0.3559 -0.3367 -0.3273 -0.2891 -0.2810 -0.2662 -0.2459 -0.2353 -0.2297 -0.2269 -0.1945 -0.1241 -0.0204 0.0017 0.0092 0.0337 0.0391 0.0442 0.0536 0.0759 0.1158 0.1265 0.1290 0.1522 0.1656 0.1683 0.1758 0.1784 0.2645 0.2713 0.2930 0.3173 0.4157 0.4380 0.4466 0.4507 0.4590 0.4674 0.4840 0.4892 0.5055 0.5148 0.5173 0.5213 0.5551 0.5821 0.6166 0.6271 0.6340 0.6404 0.6846 0.6898 0.7241 0.7254 0.7284 0.7348 0.7627 0.7802 0.7965 0.8008 0.8123 0.8277 0.9071 0.9200 0.9249 0.9469 0.9525 0.9685 0.9766 1.0018 1.0668 1.0694 1.0751 1.1057 1.1148 1.1237 1.1361 1.1406 1.1580 1.1625 1.1716 1.1793 1.1969 1.2121 1.2276 1.2440 1.2500 1.3189 1.3315 1.3415 1.3456 1.3538 1.3734 1.3942 1.3985 1.4013 1.4119 1.4226 1.4846 1.4943 1.5056 1.5228 1.5372 1.5449 1.5560 1.5647 1.5962 1.6050 1.6322 1.6767 1.6873 1.6977 1.7008 1.7180 1.7399 1.7693 1.7903 1.7959 1.8118 1.8251 1.8357 1.8528 1.8640 1.8918 1.9087 1.9321 1.9447 1.9789 1.9843 1.9856 1.9926 2.0211 2.0373 2.0442 2.0573 2.0830 2.0895 2.1066 2.1153 2.1290 2.1533 2.1566 2.1739 2.1771 2.1808 2.1927 2.1963 2.1990 2.2146 2.2338 2.2752 2.2905 2.3248 2.3298 2.3370 2.3402 2.3537 2.3666 2.3755 2.3855 2.3908 2.4011 2.4036 2.4149 2.4244 2.4283 2.4430 2.4615 2.4909 2.4975 2.5086 2.5323 2.5453 2.5555 2.5596 2.5665 2.5717 2.5820 2.5912 2.6076 2.6153 2.6474 2.6537 2.6574 2.6780 2.7250 2.7704 2.7962 2.8023 2.8452 2.8936 2.9004 2.9134 2.9270 2.9319 3.0240 3.0370 3.0521 3.0972 3.1428 3.2508 3.4345 3.7857 3.8453 3.9653 4.0969 4.1125 4.1540 4.3182 4.5761 4.9307 5.0210 5.0533 5.3425 5.4197 5.4335 5.4471 5.5422 5.5976 5.8100 6.0132 6.2176 6.3187 6.3457 6.8202 6.8911 6.9470 7.0203 7.1465 7.2720 7.3372 7.3813 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6551 -13.5441 -7.3737 -7.1560 -6.2908 -5.8720 -4.9703 -4.8845 -4.8826 -4.0528 -4.0482 -3.9860 -3.6788 -3.3012 -2.9497 -2.8931 -2.5594 -2.3768 -2.2068 -2.1172 -2.1018 -1.7280 -1.7071 -1.7010 -1.6921 -1.6852 -1.6421 -1.6216 -1.6206 -1.5979 -1.5869 -1.5325 -1.5050 -1.4761 -1.2232 -1.2161 -1.2132 -1.2014 -1.1806 -1.1779 -1.1102 -1.0977 -1.0629 -1.0361 -1.0203 -1.0139 -1.0014 -0.9859 -0.9642 -0.9598 -0.9496 -0.9256 -0.8510 -0.8502 -0.8236 -0.8020 -0.7863 -0.7627 -0.7582 -0.6995 -0.6440 -0.6391 -0.6325 -0.6004 -0.5988 -0.5626 -0.5391 -0.5106 -0.4611 -0.4476 -0.3340 -0.3285 -0.3056 -0.2857 -0.2822 -0.2542 -0.2369 -0.2358 -0.1806 -0.1641 -0.1332 -0.0868 -0.0822 -0.0755 -0.0359 -0.0219 0.0614 0.0626 0.1220 0.1238 0.1509 0.1573 0.2035 0.2043 0.2772 0.3171 0.3543 0.3569 0.3588 0.3784 0.3883 0.3958 0.4167 0.4177 0.4383 0.4928 0.5004 0.5059 0.5105 0.5219 0.5294 0.5347 0.5388 0.5477 0.5836 0.6052 0.6379 0.7182 0.7331 0.7365 0.7534 0.7758 0.7845 0.7961 0.8014 0.8197 0.8229 0.8303 0.8399 0.8505 0.9037 0.9097 0.9318 0.9398 0.9539 0.9641 0.9708 0.9752 0.9794 0.9930 1.0135 1.0672 1.0929 1.1017 1.1124 1.1192 1.1308 1.1380 1.1475 1.1509 1.1524 1.1749 1.1857 1.2324 1.2346 1.2412 1.2468 1.2702 1.3487 1.3635 1.3916 1.3974 1.4274 1.4322 1.4389 1.4480 1.4519 1.4617 1.4752 1.4929 1.4944 1.5492 1.5551 1.5702 1.5738 1.5860 1.6088 1.6407 1.6453 1.6517 1.6534 1.6983 1.7090 1.7162 1.7240 1.7416 1.7430 1.8053 1.8441 1.8486 1.8565 1.8641 1.8771 1.8969 1.9034 1.9087 1.9180 1.9283 1.9289 1.9566 1.9644 1.9986 2.0234 2.0356 2.0430 2.0666 2.0839 2.0888 2.1201 2.1341 2.1387 2.1435 2.1496 2.1550 2.1750 2.1863 2.1954 2.1986 2.2235 2.2289 2.2485 2.2856 2.2873 2.3068 2.3532 2.3726 2.3900 2.4120 2.4369 2.4609 2.4651 2.4796 2.4877 2.4950 2.5014 2.5141 2.5194 2.5210 2.5238 2.5352 2.5563 2.5899 2.6089 2.6223 2.6264 2.6353 2.6437 2.6454 2.6531 2.6612 2.6651 2.6762 2.6850 2.6943 2.7022 2.7232 2.7289 2.7708 2.7806 2.7932 3.0095 3.0274 3.1224 3.1415 3.1579 3.4204 3.7074 3.7319 4.1552 4.1688 4.2235 4.3027 4.4206 4.4359 4.5956 4.6444 4.6504 4.6654 4.6856 4.8376 4.8516 4.8740 5.3719 5.6339 5.7675 5.8718 5.9010 5.9059 5.9630 6.1359 6.3363 6.3448 6.3574 6.4954 6.6221 6.6940 6.7900 6.8416 7.1240 7.1538 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6551 -13.5442 -7.3724 -7.1563 -6.3289 -6.1850 -5.2924 -5.2020 -4.3295 -3.9633 -3.4414 -3.4314 -3.1154 -2.7944 -2.7520 -2.7335 -2.7280 -2.6003 -2.4145 -2.3462 -2.3372 -2.2855 -1.9525 -1.9465 -1.9225 -1.9027 -1.8789 -1.7816 -1.7234 -1.6833 -1.6779 -1.6666 -1.5263 -1.5067 -1.3564 -1.2412 -1.2334 -1.2198 -1.2129 -1.1967 -1.1075 -1.0864 -1.0772 -1.0703 -1.0628 -1.0534 -1.0065 -0.8844 -0.8736 -0.8208 -0.8105 -0.7925 -0.7886 -0.7825 -0.7685 -0.7614 -0.7564 -0.7177 -0.7059 -0.6970 -0.6855 -0.6722 -0.6061 -0.5289 -0.5004 -0.4759 -0.3833 -0.3611 -0.3557 -0.3388 -0.3265 -0.2881 -0.2807 -0.2664 -0.2505 -0.2350 -0.2319 -0.2237 -0.1916 -0.1220 -0.0212 0.0013 0.0089 0.0325 0.0382 0.0463 0.0533 0.0782 0.1172 0.1275 0.1314 0.1509 0.1639 0.1654 0.1733 0.1773 0.2632 0.2716 0.2904 0.3196 0.4247 0.4374 0.4436 0.4505 0.4602 0.4646 0.4818 0.4875 0.5005 0.5040 0.5189 0.5246 0.5636 0.5757 0.6192 0.6342 0.6385 0.6414 0.6814 0.6891 0.7218 0.7253 0.7267 0.7359 0.7644 0.7795 0.7816 0.8073 0.8209 0.8258 0.9051 0.9215 0.9248 0.9457 0.9535 0.9711 0.9793 1.0018 1.0652 1.0675 1.0759 1.1065 1.1128 1.1240 1.1338 1.1371 1.1612 1.1679 1.1713 1.1813 1.1923 1.2082 1.2304 1.2462 1.2514 1.3203 1.3290 1.3420 1.3444 1.3559 1.3753 1.3898 1.3977 1.4010 1.4147 1.4210 1.4725 1.4889 1.5138 1.5237 1.5367 1.5450 1.5561 1.5759 1.5920 1.6056 1.6394 1.6733 1.6863 1.6914 1.7039 1.7159 1.7460 1.7702 1.7903 1.7922 1.8122 1.8193 1.8402 1.8531 1.8650 1.8886 1.9094 1.9294 1.9442 1.9749 1.9837 1.9856 1.9943 2.0189 2.0346 2.0452 2.0623 2.0836 2.0869 2.1061 2.1129 2.1265 2.1543 2.1622 2.1740 2.1770 2.1781 2.1909 2.1952 2.2006 2.2146 2.2382 2.2702 2.2971 2.3256 2.3285 2.3360 2.3416 2.3535 2.3670 2.3728 2.3849 2.3927 2.3974 2.4058 2.4173 2.4215 2.4283 2.4447 2.4617 2.4895 2.4944 2.5120 2.5311 2.5463 2.5558 2.5584 2.5660 2.5716 2.5821 2.5904 2.6080 2.6153 2.6478 2.6521 2.6583 2.6776 2.7187 2.7746 2.7952 2.8026 2.8453 2.8908 2.9023 2.9146 2.9255 2.9331 3.0165 3.0350 3.0506 3.1014 3.1465 3.2576 3.4353 3.7945 3.8403 3.9583 4.0773 4.1188 4.1472 4.3263 4.5807 4.9559 5.0073 5.0471 5.3401 5.3783 5.4311 5.4450 5.5542 5.6346 5.7730 6.0294 6.2066 6.3176 6.3441 6.8377 6.8592 6.9535 7.0021 7.1595 7.2710 7.3534 7.3952 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6551 -13.5441 -7.3736 -7.1558 -6.2909 -5.8718 -4.9702 -4.8872 -4.8804 -4.0591 -4.0431 -3.9854 -3.6783 -3.2996 -2.9588 -2.8886 -2.5477 -2.3826 -2.2089 -2.1174 -2.1045 -1.7237 -1.7068 -1.7012 -1.6916 -1.6850 -1.6425 -1.6240 -1.6208 -1.5986 -1.5878 -1.5321 -1.5050 -1.4759 -1.2220 -1.2171 -1.2128 -1.2016 -1.1807 -1.1785 -1.1071 -1.0900 -1.0644 -1.0382 -1.0202 -1.0133 -1.0035 -0.9860 -0.9630 -0.9587 -0.9538 -0.9233 -0.8516 -0.8503 -0.8231 -0.8052 -0.7864 -0.7653 -0.7575 -0.7005 -0.6459 -0.6382 -0.6342 -0.6032 -0.5998 -0.5674 -0.5201 -0.5123 -0.4643 -0.4484 -0.3381 -0.3346 -0.3048 -0.2865 -0.2806 -0.2478 -0.2387 -0.2283 -0.1811 -0.1643 -0.1292 -0.0875 -0.0840 -0.0732 -0.0416 -0.0248 0.0597 0.0644 0.1212 0.1238 0.1511 0.1568 0.2034 0.2045 0.2771 0.3172 0.3510 0.3584 0.3614 0.3804 0.3864 0.3956 0.4154 0.4202 0.4375 0.4896 0.4998 0.5045 0.5141 0.5225 0.5301 0.5352 0.5429 0.5465 0.5834 0.6041 0.6383 0.7097 0.7321 0.7376 0.7510 0.7747 0.7815 0.7962 0.8090 0.8191 0.8212 0.8249 0.8429 0.8690 0.9043 0.9201 0.9321 0.9426 0.9556 0.9644 0.9704 0.9739 0.9787 0.9983 1.0108 1.0494 1.0926 1.1032 1.1117 1.1147 1.1315 1.1351 1.1504 1.1522 1.1550 1.1775 1.1873 1.2235 1.2346 1.2383 1.2507 1.2711 1.3416 1.3676 1.3910 1.3962 1.4183 1.4376 1.4448 1.4500 1.4534 1.4583 1.4897 1.4931 1.4989 1.5394 1.5595 1.5698 1.5727 1.5857 1.6111 1.6385 1.6429 1.6497 1.6524 1.6945 1.7107 1.7164 1.7232 1.7389 1.7428 1.8001 1.8416 1.8465 1.8606 1.8636 1.8740 1.8898 1.9056 1.9087 1.9206 1.9259 1.9425 1.9544 1.9604 2.0028 2.0233 2.0364 2.0418 2.0704 2.0830 2.0969 2.1142 2.1298 2.1389 2.1411 2.1502 2.1553 2.1635 2.1880 2.1979 2.2057 2.2173 2.2308 2.2459 2.2873 2.2901 2.3064 2.3622 2.3701 2.3893 2.4033 2.4398 2.4584 2.4678 2.4814 2.4904 2.4930 2.5003 2.5131 2.5188 2.5205 2.5243 2.5355 2.5541 2.5999 2.6075 2.6185 2.6262 2.6335 2.6440 2.6472 2.6520 2.6609 2.6654 2.6749 2.6851 2.6963 2.7024 2.7212 2.7307 2.7711 2.7802 2.7879 3.0030 3.0308 3.1355 3.1388 3.1613 3.4028 3.7026 3.7298 4.1567 4.1707 4.2075 4.3558 4.4251 4.4354 4.5875 4.6342 4.6514 4.6663 4.6829 4.8006 4.8590 4.8891 5.3632 5.7098 5.7823 5.8794 5.8922 5.8994 5.9697 6.1547 6.2956 6.3402 6.3450 6.5067 6.5678 6.6843 6.7827 6.8029 7.1281 7.1511 the Fermi energy is 2.4508 ev ! total energy = -4875.91461840 Ry Harris-Foulkes estimate = -4875.91461840 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70608.86754098 Ry hartree contribution = 35843.69041888 Ry xc contribution = -2022.08642515 Ry ewald contribution = 31913.65580098 Ry Dispersion Correction = -2.24545507 Ry smearing contrib. (-TS) = -0.06141707 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell convergence has been achieved in 51 iterations negative rho (up, down): 6.345E-04 4.963E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003486 0.00040846 0.00775475 atom 2 type 1 force = -0.00026740 -0.00000833 0.00777511 atom 3 type 1 force = -0.00013975 0.00007930 0.00621900 atom 4 type 1 force = 0.00009065 0.00010168 0.00727541 atom 5 type 1 force = -0.00041182 0.00383615 -0.01362440 atom 6 type 1 force = -0.00181896 0.00256584 -0.01246972 atom 7 type 1 force = 0.00058855 -0.00242190 -0.00125415 atom 8 type 1 force = 0.00033264 -0.00123066 0.00304815 atom 9 type 1 force = -0.00204514 -0.00030681 0.00264964 atom 10 type 1 force = 0.00090744 -0.00012655 0.00228075 atom 11 type 1 force = -0.00377419 -0.00265511 0.00110636 atom 12 type 1 force = 0.00038442 0.00401435 0.00126425 atom 13 type 1 force = -0.00003146 -0.00016954 0.00783303 atom 14 type 1 force = 0.00029387 0.00000965 0.00790384 atom 15 type 1 force = -0.00005801 0.00006055 0.00650553 atom 16 type 1 force = 0.00009866 0.00010491 0.00640756 atom 17 type 1 force = 0.00000366 0.00098363 -0.01144585 atom 18 type 1 force = 0.00008764 0.00356108 -0.01155746 atom 19 type 1 force = -0.00012993 -0.00283792 -0.00295521 atom 20 type 1 force = -0.00020570 0.00147007 -0.00167675 atom 21 type 1 force = 0.00100291 -0.00365917 0.00074086 atom 22 type 1 force = 0.00068100 0.00204874 -0.00407819 atom 23 type 1 force = 0.00187902 -0.00242946 0.00275538 atom 24 type 1 force = -0.00124440 -0.00128785 -0.00103314 atom 25 type 1 force = -0.00004101 -0.00018050 0.00784473 atom 26 type 1 force = 0.00034984 0.00000717 0.00774419 atom 27 type 1 force = 0.00011731 0.00022962 0.00627451 atom 28 type 1 force = -0.00006548 0.00010375 0.00650440 atom 29 type 1 force = -0.00009178 0.00228971 -0.01119081 atom 30 type 1 force = 0.00136686 0.00221924 -0.01246109 atom 31 type 1 force = 0.00208765 0.00065360 -0.00023701 atom 32 type 1 force = -0.00076330 0.00188592 -0.00382738 atom 33 type 1 force = 0.00213946 -0.00063958 -0.00503851 atom 34 type 1 force = 0.00057316 -0.00304127 0.00103156 atom 35 type 1 force = 0.00508135 0.00044883 -0.00546748 atom 36 type 1 force = 0.00051065 -0.00076392 0.00131617 atom 37 type 1 force = -0.00000845 0.00032377 0.00785521 atom 38 type 1 force = -0.00021395 -0.00002513 0.00781010 atom 39 type 1 force = -0.00001626 0.00003821 0.00634486 atom 40 type 1 force = -0.00014636 0.00006655 0.00664838 atom 41 type 1 force = 0.00042913 0.00205457 -0.01085425 atom 42 type 1 force = 0.00062781 0.00304639 -0.01072247 atom 43 type 1 force = -0.00221523 -0.00065484 -0.00309154 atom 44 type 1 force = -0.00261762 0.00129049 -0.00364059 atom 45 type 1 force = -0.00003937 -0.00036217 -0.00486039 atom 46 type 1 force = 0.00029493 -0.00005946 -0.00569158 atom 47 type 1 force = -0.00194030 -0.00084991 0.00541471 atom 48 type 1 force = 0.00253926 0.00007068 0.00058592 atom 49 type 2 force = -0.00812296 -0.01159441 -0.00215387 atom 50 type 2 force = 0.01340595 0.01128334 -0.00137397 atom 51 type 3 force = 0.00249278 -0.00283744 0.01174561 atom 52 type 3 force = -0.00075219 0.00816109 -0.00413475 atom 53 type 3 force = -0.00301318 -0.00353138 -0.00031293 atom 54 type 3 force = -0.00815752 -0.01174407 -0.00348646 Total force = 0.037432 Total SCF correction = 0.000096 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.345E-04 4.963E-04 total stress (Ry/bohr**3) (kbar) P= -28.41 -0.00025018 0.00000382 -0.00000128 -36.80 0.56 -0.19 0.00000382 -0.00025324 -0.00002183 0.56 -37.25 -3.21 -0.00000128 -0.00002183 -0.00007597 -0.19 -3.21 -11.17 number of scf cycles = 32 number of bfgs steps = 31 energy old = -4875.9134422167 Ry energy new = -4875.9146184023 Ry CASE: energy _new < energy _old new trust radius = 0.1730990436 bohr new conv_thr = 0.0000000012 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.752436331 3.545493276 5.215564976 Ni 3.512887721 1.789373919 5.200297327 Ni 3.509775719 3.548859197 6.926976484 Ni 1.766984278 1.812473392 6.935924542 Ni 1.749813302 3.596810292 8.606203049 Ni 3.468673697 1.768796682 8.751043489 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.761327169 7.064845228 5.226091591 Ni 3.514848528 5.303229602 5.218153406 Ni 3.507402283 7.115152374 6.940479330 Ni 1.765598842 5.316236607 6.934647829 Ni 1.712658058 7.076776448 8.608332200 Ni 3.523039311 5.352571122 8.611611002 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.273563860 3.540520338 5.212114427 Ni 7.032256765 1.780757307 5.224942167 Ni 7.031404481 3.559364868 6.925582302 Ni 5.245702839 1.811512938 6.933179558 Ni 5.277331030 3.594395900 8.562509826 Ni 7.020355638 1.826298180 8.608572012 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.277464761 7.058666378 5.221695002 Ni 7.039728458 5.301763271 5.224545979 Ni 7.028613809 7.079374078 6.930176001 Ni 5.262535325 5.331398244 6.919520302 Ni 5.291384956 7.089165308 8.592151416 Ni 7.010879801 5.321029566 8.611674938 N 3.809809736 2.278259158 10.709621652 N 2.788827383 3.058346643 11.371502328 H 4.625561730 2.891837370 10.535789742 H 4.099048007 1.434565638 11.230175296 H 2.987979007 3.122055739 12.379195714 H 1.874385059 2.617905676 11.202865304 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001059 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001062 negative rho (up, down): 6.742E-04 6.258E-04 total cpu time spent up to now is 18654.1 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 3.776E-03 3.736E-03 total cpu time spent up to now is 18677.1 secs total energy = -4875.91554175 Ry Harris-Foulkes estimate = -4875.91643686 Ry estimated scf accuracy < 0.00633744 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 3.6 negative rho (up, down): 3.090E-03 3.051E-03 total cpu time spent up to now is 18686.7 secs total energy = -4875.91356315 Ry Harris-Foulkes estimate = -4875.91731018 Ry estimated scf accuracy < 0.18368370 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 2.3 negative rho (up, down): 2.617E-03 2.578E-03 total cpu time spent up to now is 18695.9 secs total energy = -4875.91393066 Ry Harris-Foulkes estimate = -4875.91717125 Ry estimated scf accuracy < 0.30116171 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.1 negative rho (up, down): 2.259E-03 2.217E-03 total cpu time spent up to now is 18703.2 secs total energy = -4875.91480797 Ry Harris-Foulkes estimate = -4875.91645871 Ry estimated scf accuracy < 0.07836543 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.0 negative rho (up, down): 1.750E-03 1.687E-03 total cpu time spent up to now is 18710.4 secs total energy = -4875.91515818 Ry Harris-Foulkes estimate = -4875.91622768 Ry estimated scf accuracy < 0.02214640 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 2.0 negative rho (up, down): 1.438E-03 1.359E-03 total cpu time spent up to now is 18718.2 secs total energy = -4875.91514926 Ry Harris-Foulkes estimate = -4875.91641303 Ry estimated scf accuracy < 0.02254155 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.0 negative rho (up, down): 1.241E-03 1.154E-03 total cpu time spent up to now is 18725.5 secs total energy = -4875.91575960 Ry Harris-Foulkes estimate = -4875.91587729 Ry estimated scf accuracy < 0.00160535 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 1.5 negative rho (up, down): 1.066E-03 9.663E-04 total cpu time spent up to now is 18733.0 secs total energy = -4875.91583427 Ry Harris-Foulkes estimate = -4875.91590488 Ry estimated scf accuracy < 0.00159201 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 2.0 negative rho (up, down): 9.549E-04 8.460E-04 total cpu time spent up to now is 18740.8 secs total energy = -4875.91582786 Ry Harris-Foulkes estimate = -4875.91599278 Ry estimated scf accuracy < 0.00311148 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 1.0 negative rho (up, down): 8.680E-04 7.553E-04 total cpu time spent up to now is 18747.9 secs total energy = -4875.91588766 Ry Harris-Foulkes estimate = -4875.91594226 Ry estimated scf accuracy < 0.00050421 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.0 negative rho (up, down): 8.045E-04 6.844E-04 total cpu time spent up to now is 18755.0 secs total energy = -4875.91591227 Ry Harris-Foulkes estimate = -4875.91594636 Ry estimated scf accuracy < 0.00066204 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 negative rho (up, down): 7.606E-04 6.362E-04 total cpu time spent up to now is 18762.9 secs total energy = -4875.91592631 Ry Harris-Foulkes estimate = -4875.91595355 Ry estimated scf accuracy < 0.00059427 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.0 negative rho (up, down): 7.242E-04 5.968E-04 total cpu time spent up to now is 18770.1 secs total energy = -4875.91591907 Ry Harris-Foulkes estimate = -4875.91596336 Ry estimated scf accuracy < 0.00410812 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.0 negative rho (up, down): 6.999E-04 5.700E-04 total cpu time spent up to now is 18777.2 secs total energy = -4875.91592891 Ry Harris-Foulkes estimate = -4875.91596078 Ry estimated scf accuracy < 0.00235899 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.0 negative rho (up, down): 6.822E-04 5.504E-04 total cpu time spent up to now is 18784.3 secs total energy = -4875.91594403 Ry Harris-Foulkes estimate = -4875.91594980 Ry estimated scf accuracy < 0.00019866 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.697E-04 5.362E-04 total cpu time spent up to now is 18791.5 secs total energy = -4875.91594557 Ry Harris-Foulkes estimate = -4875.91594993 Ry estimated scf accuracy < 0.00008431 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 1.0 negative rho (up, down): 6.623E-04 5.274E-04 total cpu time spent up to now is 18798.7 secs total energy = -4875.91594708 Ry Harris-Foulkes estimate = -4875.91594930 Ry estimated scf accuracy < 0.00004668 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.45E-09, avg # of iterations = 1.0 negative rho (up, down): 6.574E-04 5.214E-04 total cpu time spent up to now is 18805.8 secs total energy = -4875.91594835 Ry Harris-Foulkes estimate = -4875.91594913 Ry estimated scf accuracy < 0.00000895 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 2.3 negative rho (up, down): 6.544E-04 5.177E-04 total cpu time spent up to now is 18814.2 secs total energy = -4875.91594784 Ry Harris-Foulkes estimate = -4875.91594992 Ry estimated scf accuracy < 0.00003547 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 1.6 negative rho (up, down): 6.502E-04 5.130E-04 total cpu time spent up to now is 18821.9 secs total energy = -4875.91594881 Ry Harris-Foulkes estimate = -4875.91594922 Ry estimated scf accuracy < 0.00000693 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 1.0 negative rho (up, down): 6.472E-04 5.096E-04 total cpu time spent up to now is 18829.1 secs total energy = -4875.91594894 Ry Harris-Foulkes estimate = -4875.91594943 Ry estimated scf accuracy < 0.00000921 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 1.0 negative rho (up, down): 6.454E-04 5.076E-04 total cpu time spent up to now is 18836.3 secs total energy = -4875.91594908 Ry Harris-Foulkes estimate = -4875.91594940 Ry estimated scf accuracy < 0.00000624 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.0 negative rho (up, down): 6.439E-04 5.058E-04 total cpu time spent up to now is 18843.4 secs total energy = -4875.91594917 Ry Harris-Foulkes estimate = -4875.91594937 Ry estimated scf accuracy < 0.00000378 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.426E-04 5.044E-04 total cpu time spent up to now is 18850.5 secs total energy = -4875.91594830 Ry Harris-Foulkes estimate = -4875.91595032 Ry estimated scf accuracy < 0.00025001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.415E-04 5.032E-04 total cpu time spent up to now is 18857.7 secs total energy = -4875.91594914 Ry Harris-Foulkes estimate = -4875.91594956 Ry estimated scf accuracy < 0.00001843 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.408E-04 5.024E-04 total cpu time spent up to now is 18864.9 secs total energy = -4875.91594936 Ry Harris-Foulkes estimate = -4875.91594941 Ry estimated scf accuracy < 0.00000182 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 1.0 negative rho (up, down): 6.403E-04 5.018E-04 total cpu time spent up to now is 18872.0 secs total energy = -4875.91594935 Ry Harris-Foulkes estimate = -4875.91594945 Ry estimated scf accuracy < 0.00000184 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 1.0 negative rho (up, down): 6.398E-04 5.013E-04 total cpu time spent up to now is 18879.2 secs total energy = -4875.91594940 Ry Harris-Foulkes estimate = -4875.91594941 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.007E-04 total cpu time spent up to now is 18886.4 secs total energy = -4875.91594941 Ry Harris-Foulkes estimate = -4875.91594943 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 1.0 negative rho (up, down): 6.390E-04 5.004E-04 total cpu time spent up to now is 18893.5 secs total energy = -4875.91594941 Ry Harris-Foulkes estimate = -4875.91594946 Ry estimated scf accuracy < 0.00000102 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 1.0 negative rho (up, down): 6.388E-04 5.002E-04 total cpu time spent up to now is 18900.7 secs total energy = -4875.91594943 Ry Harris-Foulkes estimate = -4875.91594945 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.69E-11, avg # of iterations = 1.0 negative rho (up, down): 6.387E-04 5.001E-04 total cpu time spent up to now is 18907.8 secs total energy = -4875.91594944 Ry Harris-Foulkes estimate = -4875.91594945 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.384E-04 4.999E-04 total cpu time spent up to now is 18914.9 secs total energy = -4875.91594944 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000071 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.384E-04 4.998E-04 total cpu time spent up to now is 18922.2 secs total energy = -4875.91594945 Ry Harris-Foulkes estimate = -4875.91594946 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.384E-04 4.998E-04 total cpu time spent up to now is 18929.4 secs total energy = -4875.91594944 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000136 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.996E-04 total cpu time spent up to now is 18936.4 secs total energy = -4875.91594943 Ry Harris-Foulkes estimate = -4875.91594949 Ry estimated scf accuracy < 0.00000419 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.383E-04 4.997E-04 total cpu time spent up to now is 18943.6 secs total energy = -4875.91594946 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.995E-04 total cpu time spent up to now is 18950.7 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.994E-04 total cpu time spent up to now is 18957.8 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.995E-04 total cpu time spent up to now is 18965.0 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.994E-04 total cpu time spent up to now is 18972.1 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.994E-04 total cpu time spent up to now is 18979.3 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.994E-04 total cpu time spent up to now is 18986.4 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.994E-04 total cpu time spent up to now is 18993.5 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19000.6 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.994E-04 total cpu time spent up to now is 19007.8 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.994E-04 total cpu time spent up to now is 19015.0 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594947 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19022.0 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.14E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19029.1 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19036.3 secs total energy = -4875.91594947 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19043.5 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19050.6 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 6.6E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19057.8 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19064.9 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19072.1 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19079.2 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19086.3 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19093.5 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 7.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19100.6 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 4.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19107.7 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19114.8 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 5.9E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19122.0 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19129.5 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19136.6 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19143.8 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19151.0 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 total cpu time spent up to now is 19158.1 secs total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.993E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7161 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 3 charge: 7.3373 magn: 0.6519 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6540 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6144 constr: 0.0000 atom: 6 charge: 7.3416 magn: 0.6210 constr: 0.0000 atom: 7 charge: 7.3319 magn: 0.6101 constr: 0.0000 atom: 8 charge: 7.3260 magn: 0.6167 constr: 0.0000 atom: 9 charge: 7.2724 magn: 0.6396 constr: 0.0000 atom: 10 charge: 7.2827 magn: 0.6256 constr: 0.0000 atom: 11 charge: 7.0636 magn: 0.6817 constr: 0.0000 atom: 12 charge: 7.2227 magn: 0.5859 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6519 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6454 constr: 0.0000 atom: 17 charge: 7.3415 magn: 0.6190 constr: 0.0000 atom: 18 charge: 7.3415 magn: 0.6087 constr: 0.0000 atom: 19 charge: 7.3358 magn: 0.6145 constr: 0.0000 atom: 20 charge: 7.3321 magn: 0.6178 constr: 0.0000 atom: 21 charge: 7.2945 magn: 0.6201 constr: 0.0000 atom: 22 charge: 7.2950 magn: 0.6319 constr: 0.0000 atom: 23 charge: 7.2586 magn: 0.7037 constr: 0.0000 atom: 24 charge: 7.2614 magn: 0.6907 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7208 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7177 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6513 constr: 0.0000 atom: 28 charge: 7.3375 magn: 0.6459 constr: 0.0000 atom: 29 charge: 7.3416 magn: 0.6131 constr: 0.0000 atom: 30 charge: 7.3414 magn: 0.6224 constr: 0.0000 atom: 31 charge: 7.3325 magn: 0.6062 constr: 0.0000 atom: 32 charge: 7.3366 magn: 0.6232 constr: 0.0000 atom: 33 charge: 7.3050 magn: 0.6373 constr: 0.0000 atom: 34 charge: 7.3073 magn: 0.6383 constr: 0.0000 atom: 35 charge: 7.2636 magn: 0.6508 constr: 0.0000 atom: 36 charge: 7.2799 magn: 0.6833 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7194 constr: 0.0000 atom: 39 charge: 7.3373 magn: 0.6516 constr: 0.0000 atom: 40 charge: 7.3375 magn: 0.6453 constr: 0.0000 atom: 41 charge: 7.3411 magn: 0.6138 constr: 0.0000 atom: 42 charge: 7.3414 magn: 0.6123 constr: 0.0000 atom: 43 charge: 7.3365 magn: 0.6113 constr: 0.0000 atom: 44 charge: 7.3363 magn: 0.6228 constr: 0.0000 atom: 45 charge: 7.3172 magn: 0.6342 constr: 0.0000 atom: 46 charge: 7.3075 magn: 0.6335 constr: 0.0000 atom: 47 charge: 7.2423 magn: 0.6966 constr: 0.0000 atom: 48 charge: 7.2814 magn: 0.7024 constr: 0.0000 atom: 49 charge: 0.3843 magn: -0.0003 constr: 0.0000 atom: 50 charge: 0.5146 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.0315 magn: -0.0011 constr: 0.0000 atom: 52 charge: 0.0954 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.1799 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.4989 magn: -0.0007 constr: 0.0000 total cpu time spent up to now is 19165.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6097 -13.5019 -7.3761 -7.0774 -6.5528 -6.2257 -5.5768 -4.2425 -3.7106 -3.7034 -3.6988 -3.6885 -3.0184 -2.9591 -2.9543 -2.9449 -2.8609 -2.5441 -2.4512 -2.4464 -2.4323 -2.4257 -2.2596 -2.2314 -2.2285 -2.1792 -2.1790 -2.1727 -2.1330 -2.1321 -2.0456 -2.0411 -2.0364 -1.9552 -1.7917 -1.7830 -1.7683 -1.7336 -1.7335 -1.5650 -1.5138 -1.5079 -1.5077 -1.4434 -1.3877 -1.3849 -1.3787 -1.3719 -1.3710 -1.3518 -1.2544 -1.2535 -1.2362 -1.2341 -1.2168 -1.2065 -1.0427 -0.9561 -0.9539 -0.9471 -0.9435 -0.9403 -0.9360 -0.9340 -0.9337 -0.8088 -0.8043 -0.8017 -0.7961 -0.7921 -0.7903 -0.7873 -0.7814 -0.7773 -0.7717 -0.7259 -0.7178 -0.7109 -0.7092 -0.6937 -0.6919 -0.6894 -0.6587 -0.5998 -0.5995 -0.5982 -0.5959 -0.5799 -0.5155 -0.4268 -0.4247 -0.4202 -0.3975 -0.3673 -0.3620 -0.3542 -0.3481 -0.2450 -0.2379 -0.2277 -0.2256 -0.2073 -0.1755 -0.1599 -0.1571 -0.1511 -0.0917 -0.0839 -0.0797 -0.0756 -0.0690 -0.0653 -0.0571 -0.0540 -0.0020 0.0080 0.0168 0.0277 0.0348 0.0516 0.0618 0.0753 0.0799 0.1463 0.1547 0.1629 0.1657 0.1735 0.1857 0.1874 0.2074 0.3065 0.3117 0.3146 0.3348 0.3517 0.3532 0.4873 0.5041 0.5148 0.5225 0.5342 0.5799 0.6100 0.6106 0.6111 0.6115 0.6377 0.6544 0.6625 0.6724 0.6856 0.6943 0.7063 0.7088 0.7103 0.7363 0.7423 0.7769 0.7913 0.8082 0.8226 0.8298 0.8397 0.8584 0.8866 0.8919 0.8945 0.9055 0.9157 0.9227 0.9244 0.9267 0.9277 0.9616 0.9762 0.9880 1.0002 1.0105 1.0181 1.0196 1.0251 1.0374 1.0401 1.0791 1.1030 1.1049 1.1137 1.1250 1.1303 1.1389 1.1459 1.1545 1.1790 1.1816 1.1838 1.1962 1.2379 1.2839 1.2918 1.2963 1.3320 1.3407 1.3500 1.3519 1.3559 1.3593 1.3637 1.3678 1.3680 1.3768 1.4693 1.5149 1.5201 1.5255 1.5402 1.5509 1.5566 1.5601 1.5776 1.6131 1.6289 1.6645 1.6726 1.6912 1.6981 1.7027 1.7084 1.7182 1.7259 1.7299 1.7556 1.7615 1.7771 1.7891 1.7978 1.8487 1.8563 1.8581 1.8669 1.8735 1.8761 1.8783 1.8876 1.8902 1.8922 1.9079 1.9744 1.9797 1.9877 1.9969 1.9985 2.0003 2.0040 2.0064 2.0299 2.0352 2.0782 2.2623 2.2663 2.5983 2.6094 2.6220 2.6336 2.6437 2.6838 2.7019 2.7551 3.2178 3.2381 3.2486 3.2668 3.3355 3.3909 3.4198 3.4204 3.4301 3.7202 3.7372 3.7617 3.9376 4.3545 5.0115 5.2932 5.3049 5.3125 5.3354 5.3737 5.6008 5.9891 6.5188 6.5504 6.6924 6.8576 6.8757 6.9716 6.9934 6.9936 7.0327 7.0517 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6096 -13.5019 -7.3775 -7.0772 -6.2784 -6.1376 -5.2492 -5.1611 -4.2973 -3.9381 -3.4500 -3.4484 -3.1138 -2.8662 -2.8289 -2.8165 -2.8133 -2.6563 -2.5653 -2.5586 -2.5041 -2.4485 -2.2757 -2.2583 -2.2133 -2.1370 -2.1079 -2.0491 -2.0457 -1.9498 -1.9286 -1.9191 -1.9037 -1.8605 -1.7272 -1.6746 -1.6524 -1.6303 -1.6200 -1.5973 -1.5798 -1.5756 -1.5577 -1.4744 -1.4468 -1.3835 -1.3515 -1.3485 -1.3397 -1.3343 -1.3220 -1.3007 -1.2872 -1.2437 -1.2387 -1.2234 -1.1951 -1.1823 -1.1653 -1.1498 -1.1450 -1.1339 -1.0800 -1.0699 -1.0563 -0.9762 -0.8925 -0.8851 -0.8200 -0.8128 -0.7849 -0.7712 -0.7682 -0.7623 -0.7570 -0.7509 -0.7432 -0.7374 -0.6907 -0.6016 -0.5842 -0.5555 -0.5418 -0.5275 -0.5070 -0.4845 -0.4657 -0.4573 -0.4081 -0.3964 -0.3715 -0.3680 -0.3613 -0.3578 -0.3318 -0.3252 -0.3102 -0.2944 -0.2609 -0.2261 -0.2167 -0.1561 -0.1141 -0.1106 -0.0884 -0.0860 -0.0842 -0.0726 -0.0649 -0.0536 -0.0469 -0.0413 -0.0108 0.0042 0.0430 0.0515 0.0618 0.0827 0.0915 0.1162 0.1263 0.1370 0.1424 0.1501 0.1516 0.1593 0.1931 0.2065 0.2510 0.2633 0.2779 0.2837 0.2890 0.2955 0.3031 0.3088 0.3341 0.3442 0.3567 0.4453 0.4543 0.4693 0.4830 0.4984 0.5015 0.5064 0.5171 0.5211 0.5325 0.5501 0.5539 0.5604 0.5913 0.5951 0.6494 0.7131 0.7209 0.7390 0.7451 0.7517 0.7640 0.7685 0.7753 0.7791 0.7850 0.7955 0.8053 0.8246 0.9049 0.9134 0.9248 0.9273 0.9603 0.9682 0.9804 0.9912 1.0365 1.0473 1.0558 1.0616 1.0753 1.0991 1.1241 1.1386 1.1453 1.1646 1.1691 1.1943 1.2282 1.2383 1.2616 1.2710 1.2805 1.2905 1.3011 1.3055 1.3162 1.3286 1.3328 1.3414 1.3602 1.3738 1.3927 1.3992 1.4029 1.4121 1.4172 1.4289 1.4417 1.4947 1.5000 1.5132 1.5164 1.5269 1.5320 1.5363 1.5415 1.5689 1.5887 1.5929 1.6174 1.6221 1.6248 1.6302 1.6627 1.6869 1.6903 1.6947 1.6992 1.7018 1.7156 1.7218 1.7274 1.7363 1.7445 1.7500 1.7604 1.7795 1.7869 1.7994 1.8038 1.8116 1.8141 1.8211 1.8270 1.8454 1.8503 1.8735 1.8858 1.8905 1.8920 1.9093 1.9342 1.9784 2.0011 2.0082 2.0378 2.0427 2.1036 2.2804 2.2861 2.3292 2.3332 2.4791 2.4885 2.5329 2.5597 2.5749 2.7405 2.9623 3.5085 3.5568 3.7060 3.7479 3.7840 3.8586 4.0466 4.1918 4.7234 4.8147 4.9519 5.0885 5.0961 5.1294 5.2848 5.3493 5.4352 5.6337 5.7693 6.1657 6.2035 6.3397 6.6653 6.8031 6.8697 6.9495 7.0241 7.1449 7.2875 7.3540 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6095 -13.5026 -7.3771 -7.0806 -6.2288 -5.8284 -4.9331 -4.8508 -4.8483 -4.0392 -4.0345 -3.9796 -3.6696 -3.3538 -2.9958 -2.9470 -2.6711 -2.5081 -2.3406 -2.2922 -2.2724 -2.0522 -2.0294 -2.0267 -2.0178 -1.9768 -1.9488 -1.9211 -1.8900 -1.8784 -1.8613 -1.8429 -1.8124 -1.7760 -1.6397 -1.6346 -1.6114 -1.6022 -1.5689 -1.5680 -1.5484 -1.5000 -1.4885 -1.4794 -1.4657 -1.4618 -1.4391 -1.4273 -1.4025 -1.4007 -1.3881 -1.3726 -1.3385 -1.3372 -1.3323 -1.3279 -1.2850 -1.2539 -1.2475 -1.2310 -1.1730 -1.1706 -1.0449 -1.0432 -1.0099 -1.0056 -0.9850 -0.9243 -0.9176 -0.8763 -0.8673 -0.8545 -0.8049 -0.7949 -0.7873 -0.7626 -0.7334 -0.7227 -0.6029 -0.5910 -0.5747 -0.5677 -0.5654 -0.5613 -0.5483 -0.5183 -0.4861 -0.4763 -0.4645 -0.4626 -0.4556 -0.3994 -0.3804 -0.3799 -0.2818 -0.2472 -0.2440 -0.1893 -0.1654 -0.1594 -0.1470 -0.1129 -0.1081 -0.1042 -0.0861 -0.0758 -0.0684 -0.0511 -0.0351 -0.0180 -0.0131 -0.0066 -0.0042 0.0015 0.0767 0.0818 0.0999 0.1088 0.1226 0.1362 0.1422 0.1483 0.1565 0.1686 0.1759 0.1956 0.1997 0.2081 0.2205 0.2359 0.2589 0.2646 0.2716 0.2813 0.2949 0.3215 0.3259 0.3324 0.3393 0.3536 0.4090 0.4368 0.4549 0.4657 0.4744 0.4978 0.5003 0.5263 0.5437 0.5517 0.5680 0.5685 0.5762 0.5796 0.5864 0.6038 0.6256 0.6686 0.7130 0.7208 0.7669 0.7722 0.7790 0.7926 0.8019 0.8070 0.8121 0.8148 0.8251 0.8326 0.8370 0.8768 0.9000 0.9163 0.9329 0.9418 0.9771 0.9917 0.9994 1.0024 1.0113 1.0752 1.0818 1.0847 1.1020 1.1107 1.1323 1.1631 1.1716 1.1742 1.2088 1.2158 1.2201 1.2210 1.2386 1.2430 1.2442 1.2492 1.2728 1.2926 1.3028 1.3342 1.3446 1.3920 1.3958 1.4078 1.4102 1.4183 1.4211 1.4507 1.4602 1.4720 1.4752 1.4770 1.4927 1.5046 1.5142 1.5234 1.5426 1.5473 1.5806 1.6032 1.6251 1.6402 1.6574 1.6626 1.7049 1.7266 1.7300 1.7442 1.7544 1.7670 1.7678 1.7698 1.7858 1.7949 1.7973 1.8024 1.8088 1.8147 1.8311 1.8490 1.8664 1.8686 1.8778 1.8828 1.8855 1.8876 1.8974 1.9002 1.9027 1.9061 1.9164 1.9204 1.9233 1.9512 1.9855 1.9909 1.9994 2.0516 2.4869 2.5399 2.5969 2.6006 2.7089 3.0396 3.2589 3.2824 3.6984 3.7076 3.9201 4.0071 4.0207 4.0405 4.2923 4.3189 4.3908 4.4113 4.4298 4.5810 4.5857 4.6445 5.3100 5.4858 5.6045 5.6304 5.6531 5.6642 5.7577 6.0234 6.0722 6.0738 6.2531 6.4620 6.5063 6.5764 6.6427 6.7080 6.9276 6.9572 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6096 -13.5026 -7.3757 -7.0810 -6.2690 -6.1371 -5.2506 -5.1620 -4.2996 -3.9406 -3.4511 -3.4452 -3.1221 -2.8554 -2.8314 -2.8165 -2.8103 -2.6613 -2.5648 -2.5580 -2.5071 -2.4375 -2.2751 -2.2604 -2.2098 -2.1349 -2.1125 -2.0511 -2.0496 -1.9504 -1.9282 -1.9186 -1.9064 -1.8544 -1.7231 -1.6753 -1.6523 -1.6301 -1.6194 -1.5953 -1.5853 -1.5769 -1.5570 -1.4722 -1.4495 -1.3847 -1.3504 -1.3446 -1.3406 -1.3359 -1.3219 -1.2986 -1.2863 -1.2462 -1.2374 -1.2262 -1.1955 -1.1814 -1.1655 -1.1530 -1.1459 -1.1314 -1.0814 -1.0691 -1.0571 -0.9758 -0.8933 -0.8836 -0.8206 -0.8112 -0.7861 -0.7732 -0.7702 -0.7628 -0.7554 -0.7494 -0.7444 -0.7344 -0.6918 -0.5990 -0.5806 -0.5564 -0.5408 -0.5329 -0.5080 -0.4853 -0.4646 -0.4581 -0.4084 -0.3961 -0.3677 -0.3661 -0.3639 -0.3576 -0.3338 -0.3284 -0.3126 -0.2947 -0.2644 -0.2245 -0.2162 -0.1508 -0.1125 -0.1056 -0.0937 -0.0873 -0.0850 -0.0759 -0.0708 -0.0628 -0.0436 -0.0384 -0.0035 0.0004 0.0416 0.0548 0.0655 0.0880 0.0915 0.0990 0.1346 0.1368 0.1481 0.1512 0.1524 0.1593 0.1899 0.2046 0.2492 0.2636 0.2762 0.2797 0.2902 0.2959 0.3048 0.3096 0.3347 0.3461 0.3575 0.4425 0.4559 0.4699 0.4823 0.4985 0.5016 0.5077 0.5187 0.5219 0.5289 0.5488 0.5559 0.5583 0.5907 0.5988 0.6500 0.7117 0.7270 0.7385 0.7429 0.7520 0.7664 0.7683 0.7727 0.7791 0.7832 0.7941 0.7997 0.8289 0.9008 0.9146 0.9254 0.9295 0.9591 0.9685 0.9755 0.9979 1.0428 1.0471 1.0607 1.0617 1.0772 1.0952 1.1223 1.1425 1.1436 1.1602 1.1735 1.1898 1.2270 1.2406 1.2598 1.2722 1.2815 1.2880 1.3019 1.3088 1.3146 1.3264 1.3316 1.3425 1.3538 1.3732 1.3937 1.3997 1.4027 1.4095 1.4184 1.4300 1.4407 1.4928 1.4998 1.5106 1.5172 1.5261 1.5325 1.5344 1.5408 1.5701 1.5899 1.5981 1.6174 1.6227 1.6253 1.6298 1.6618 1.6858 1.6907 1.6953 1.6984 1.7028 1.7162 1.7211 1.7272 1.7359 1.7435 1.7498 1.7633 1.7777 1.7871 1.8008 1.8036 1.8107 1.8138 1.8206 1.8277 1.8416 1.8503 1.8761 1.8844 1.8906 1.8921 1.9088 1.9328 1.9791 2.0000 2.0084 2.0374 2.0436 2.1039 2.2787 2.2894 2.3287 2.3333 2.4768 2.4910 2.5133 2.5676 2.5795 2.7455 2.9630 3.5178 3.5494 3.7135 3.7415 3.7792 3.8330 4.0494 4.2029 4.7418 4.7983 4.9571 5.0904 5.0966 5.1232 5.2306 5.3631 5.4620 5.6003 5.7936 6.1527 6.2062 6.3369 6.6561 6.8180 6.8829 6.9042 7.0392 7.1674 7.2989 7.3474 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6095 -13.5025 -7.3770 -7.0804 -6.2289 -5.8284 -4.9332 -4.8546 -4.8447 -4.0450 -4.0294 -3.9792 -3.6697 -3.3529 -3.0009 -2.9430 -2.6676 -2.5101 -2.3408 -2.2910 -2.2759 -2.0506 -2.0289 -2.0266 -2.0192 -1.9782 -1.9451 -1.9231 -1.8901 -1.8791 -1.8591 -1.8429 -1.8128 -1.7756 -1.6386 -1.6346 -1.6152 -1.5984 -1.5697 -1.5684 -1.5480 -1.4974 -1.4921 -1.4714 -1.4669 -1.4620 -1.4457 -1.4270 -1.4032 -1.4016 -1.3882 -1.3690 -1.3385 -1.3370 -1.3331 -1.3265 -1.2842 -1.2539 -1.2491 -1.2332 -1.1743 -1.1712 -1.0461 -1.0433 -1.0108 -1.0056 -0.9850 -0.9267 -0.9145 -0.8788 -0.8660 -0.8563 -0.8095 -0.7930 -0.7831 -0.7626 -0.7317 -0.7209 -0.6006 -0.5862 -0.5750 -0.5676 -0.5617 -0.5595 -0.5460 -0.5298 -0.4885 -0.4727 -0.4671 -0.4616 -0.4586 -0.3984 -0.3809 -0.3797 -0.2819 -0.2471 -0.2447 -0.1892 -0.1678 -0.1572 -0.1488 -0.1140 -0.1070 -0.1025 -0.0872 -0.0763 -0.0703 -0.0527 -0.0336 -0.0172 -0.0135 -0.0077 -0.0007 0.0013 0.0785 0.0857 0.0944 0.1010 0.1209 0.1342 0.1418 0.1524 0.1595 0.1718 0.1795 0.1921 0.2000 0.2026 0.2196 0.2394 0.2585 0.2675 0.2712 0.2816 0.3090 0.3217 0.3272 0.3333 0.3392 0.3525 0.4085 0.4398 0.4542 0.4661 0.4724 0.4964 0.5027 0.5239 0.5431 0.5631 0.5677 0.5707 0.5735 0.5788 0.5881 0.6005 0.6211 0.6598 0.7026 0.7267 0.7591 0.7684 0.7726 0.7965 0.8026 0.8050 0.8154 0.8223 0.8293 0.8326 0.8577 0.8773 0.8997 0.9144 0.9235 0.9490 0.9759 0.9926 0.9946 0.9993 1.0165 1.0713 1.0850 1.0871 1.1009 1.1058 1.1290 1.1645 1.1661 1.1771 1.2041 1.2168 1.2200 1.2244 1.2353 1.2389 1.2447 1.2483 1.2806 1.2911 1.2959 1.3356 1.3437 1.3931 1.3983 1.4055 1.4111 1.4168 1.4303 1.4490 1.4651 1.4717 1.4728 1.4793 1.4889 1.5047 1.5145 1.5221 1.5314 1.5460 1.5797 1.6065 1.6326 1.6420 1.6570 1.6665 1.7036 1.7194 1.7289 1.7429 1.7548 1.7658 1.7685 1.7724 1.7877 1.7944 1.7967 1.8031 1.8083 1.8153 1.8275 1.8533 1.8654 1.8690 1.8769 1.8828 1.8868 1.8883 1.8955 1.8980 1.9028 1.9071 1.9172 1.9205 1.9240 1.9494 1.9844 1.9968 1.9995 2.0453 2.4775 2.5539 2.5918 2.5991 2.7188 3.0224 3.2544 3.2798 3.7006 3.7087 3.9051 4.0163 4.0385 4.0705 4.2883 4.3101 4.3738 4.4206 4.4427 4.5594 4.5860 4.6309 5.3012 5.5576 5.6123 5.6377 5.6518 5.6642 5.7702 6.0259 6.0703 6.0836 6.1907 6.4382 6.5323 6.5827 6.5855 6.6877 6.9366 6.9625 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6003 -13.4972 -7.3725 -7.0722 -6.6018 -6.2297 -5.6236 -4.2754 -3.7173 -3.7123 -3.7076 -3.6979 -2.9881 -2.9381 -2.9331 -2.9242 -2.8128 -2.4240 -2.1125 -2.1083 -2.0883 -2.0858 -1.9895 -1.9380 -1.9353 -1.9270 -1.9206 -1.9170 -1.9054 -1.8783 -1.8733 -1.8644 -1.8643 -1.8041 -1.4039 -1.3860 -1.2667 -1.2234 -1.2012 -1.1878 -1.1861 -1.1754 -1.1753 -1.0755 -1.0703 -1.0664 -1.0208 -0.8887 -0.8855 -0.8816 -0.8658 -0.8426 -0.8060 -0.8048 -0.7775 -0.7285 -0.5837 -0.5735 -0.5703 -0.5480 -0.5151 -0.4409 -0.3571 -0.3516 -0.3483 -0.3403 -0.2688 -0.2655 -0.2613 -0.2552 -0.2378 -0.2375 -0.2335 -0.2252 -0.2187 -0.2099 -0.1849 -0.1723 -0.1670 -0.1321 -0.1139 -0.1130 -0.1105 -0.0944 -0.0490 -0.0489 -0.0486 -0.0476 0.0812 0.0829 0.0883 0.1074 0.1109 0.1198 0.1229 0.1300 0.1351 0.2842 0.2882 0.3150 0.3167 0.3593 0.3872 0.3994 0.4080 0.4404 0.4514 0.4718 0.4775 0.4990 0.5018 0.5054 0.5188 0.5340 0.6002 0.6095 0.6245 0.6289 0.6302 0.6415 0.6873 0.7246 0.7315 0.7348 0.7404 0.7507 0.7532 0.7890 0.7912 0.7982 0.8193 0.9043 0.9244 0.9410 0.9519 0.9550 0.9579 0.9604 0.9745 1.0609 1.0625 1.1401 1.1712 1.2626 1.2686 1.2919 1.3003 1.3182 1.3255 1.3262 1.3263 1.3271 1.3338 1.3404 1.3590 1.3796 1.3890 1.3938 1.3943 1.4048 1.4095 1.4249 1.4432 1.4823 1.4849 1.4944 1.5014 1.5097 1.5133 1.5214 1.5575 1.5729 1.5871 1.6074 1.6136 1.6214 1.6266 1.6317 1.6344 1.6387 1.6692 1.6888 1.6938 1.6952 1.7302 1.7343 1.7395 1.7546 1.7571 1.7600 1.7662 1.7786 1.7978 1.8162 1.8271 1.8320 1.8352 1.8430 1.8858 1.8968 1.9230 1.9434 1.9486 1.9767 1.9822 2.0205 2.0665 2.0853 2.0887 2.0960 2.0969 2.0995 2.1006 2.1050 2.1128 2.1180 2.1399 2.1773 2.1789 2.1922 2.2361 2.2672 2.2977 2.3819 2.4286 2.4326 2.4463 2.4759 2.4770 2.4830 2.4900 2.4979 2.5034 2.5091 2.5145 2.5196 2.5264 2.5330 2.5366 2.5608 2.5623 2.6127 2.6230 2.6303 2.6372 2.6416 2.6425 2.6557 2.7322 2.7593 2.7607 2.7666 2.7816 2.7858 2.7913 2.7931 2.7941 2.8119 2.9225 2.9638 2.9750 2.9980 3.0817 3.1030 3.1726 3.1825 3.1899 3.2167 3.4222 3.6471 3.6561 3.6676 3.7257 3.8859 3.8925 3.8961 3.9087 4.1495 4.1689 4.1903 4.2796 4.3986 5.0155 5.3306 5.3387 5.5358 5.5791 5.6209 5.8238 5.9903 6.4981 6.6659 6.7785 6.9423 6.9643 7.0276 7.1236 7.1417 7.1911 7.1990 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6003 -13.4973 -7.3740 -7.0719 -6.2993 -6.1678 -5.2951 -5.2055 -4.3308 -3.9646 -3.4427 -3.4406 -3.1067 -2.7978 -2.7559 -2.7370 -2.7343 -2.5797 -2.4096 -2.3509 -2.3406 -2.2816 -1.9561 -1.9502 -1.9297 -1.9023 -1.8760 -1.7846 -1.7252 -1.6903 -1.6828 -1.6757 -1.5312 -1.5088 -1.3634 -1.2429 -1.2372 -1.2252 -1.2186 -1.1966 -1.1123 -1.0880 -1.0817 -1.0766 -1.0631 -1.0588 -1.0090 -0.8899 -0.8758 -0.8269 -0.8148 -0.7986 -0.7910 -0.7852 -0.7722 -0.7647 -0.7617 -0.7193 -0.7089 -0.6983 -0.6909 -0.6733 -0.6094 -0.5338 -0.5034 -0.4836 -0.3876 -0.3628 -0.3597 -0.3406 -0.3313 -0.2928 -0.2858 -0.2697 -0.2491 -0.2380 -0.2354 -0.2332 -0.1972 -0.1268 -0.0230 -0.0017 0.0050 0.0292 0.0339 0.0379 0.0489 0.0705 0.1102 0.1213 0.1236 0.1461 0.1612 0.1634 0.1710 0.1742 0.2604 0.2668 0.2894 0.3141 0.4097 0.4319 0.4419 0.4453 0.4537 0.4634 0.4806 0.4847 0.5017 0.5083 0.5130 0.5169 0.5528 0.5771 0.6129 0.6216 0.6279 0.6347 0.6797 0.6843 0.7185 0.7201 0.7226 0.7294 0.7557 0.7763 0.7878 0.7968 0.8082 0.8245 0.9029 0.9135 0.9189 0.9423 0.9476 0.9610 0.9718 0.9954 1.0624 1.0649 1.0703 1.1034 1.1116 1.1189 1.1305 1.1352 1.1518 1.1567 1.1664 1.1742 1.1909 1.2063 1.2222 1.2377 1.2442 1.3145 1.3249 1.3361 1.3399 1.3482 1.3678 1.3885 1.3926 1.3963 1.4066 1.4176 1.4808 1.4886 1.4981 1.5182 1.5317 1.5392 1.5524 1.5603 1.5915 1.5988 1.6250 1.6717 1.6828 1.6922 1.6955 1.7133 1.7363 1.7641 1.7839 1.7904 1.8088 1.8183 1.8305 1.8468 1.8566 1.8855 1.9023 1.9262 1.9378 1.9723 1.9779 1.9790 1.9873 2.0149 2.0321 2.0382 2.0515 2.0767 2.0842 2.1017 2.1086 2.1224 2.1476 2.1512 2.1690 2.1713 2.1756 2.1870 2.1901 2.1929 2.2080 2.2274 2.2694 2.2844 2.3181 2.3231 2.3297 2.3340 2.3476 2.3606 2.3692 2.3790 2.3839 2.3947 2.3967 2.4092 2.4173 2.4223 2.4367 2.4549 2.4847 2.4911 2.5024 2.5256 2.5387 2.5494 2.5536 2.5605 2.5649 2.5767 2.5840 2.6017 2.6092 2.6413 2.6471 2.6507 2.6705 2.7163 2.7636 2.7901 2.7954 2.8391 2.8874 2.8944 2.9070 2.9202 2.9250 3.0180 3.0307 3.0447 3.0904 3.1349 3.2436 3.4261 3.7779 3.8371 3.9592 4.0889 4.1046 4.1444 4.3107 4.5671 4.9257 5.0196 5.0464 5.3367 5.4137 5.4278 5.4408 5.5357 5.5882 5.8058 6.0045 6.2181 6.3147 6.3466 6.8203 6.8868 6.9373 7.0163 7.1412 7.2636 7.3368 7.3834 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6002 -13.4979 -7.3736 -7.0755 -6.2297 -5.8757 -4.9744 -4.8889 -4.8873 -4.0563 -4.0525 -3.9900 -3.6819 -3.3036 -2.9451 -2.8974 -2.5308 -2.3717 -2.2012 -2.1219 -2.1030 -1.7334 -1.7120 -1.7058 -1.6974 -1.6884 -1.6444 -1.6265 -1.6248 -1.6021 -1.5901 -1.5349 -1.5111 -1.4820 -1.2270 -1.2208 -1.2166 -1.2059 -1.1851 -1.1824 -1.1093 -1.1000 -1.0654 -1.0383 -1.0248 -1.0196 -1.0053 -0.9923 -0.9698 -0.9639 -0.9533 -0.9275 -0.8569 -0.8554 -0.8274 -0.8061 -0.7918 -0.7672 -0.7616 -0.7030 -0.6487 -0.6441 -0.6367 -0.6052 -0.6034 -0.5656 -0.5431 -0.5167 -0.4662 -0.4510 -0.3367 -0.3311 -0.3083 -0.2902 -0.2869 -0.2546 -0.2416 -0.2393 -0.1863 -0.1681 -0.1356 -0.0913 -0.0863 -0.0787 -0.0343 -0.0237 0.0562 0.0571 0.1185 0.1190 0.1458 0.1511 0.1974 0.1984 0.2760 0.3130 0.3492 0.3520 0.3534 0.3741 0.3832 0.3898 0.4117 0.4134 0.4324 0.4888 0.4947 0.5013 0.5054 0.5155 0.5242 0.5307 0.5340 0.5433 0.5760 0.6013 0.6324 0.7129 0.7285 0.7313 0.7471 0.7693 0.7781 0.7893 0.7971 0.8131 0.8199 0.8255 0.8378 0.8492 0.8982 0.9045 0.9286 0.9340 0.9479 0.9573 0.9647 0.9685 0.9736 0.9857 1.0106 1.0615 1.0873 1.0969 1.1087 1.1134 1.1246 1.1324 1.1404 1.1457 1.1463 1.1693 1.1801 1.2251 1.2287 1.2360 1.2399 1.2665 1.3441 1.3586 1.3861 1.3918 1.4218 1.4269 1.4322 1.4420 1.4476 1.4563 1.4730 1.4864 1.4881 1.5439 1.5505 1.5646 1.5686 1.5799 1.6018 1.6344 1.6405 1.6462 1.6478 1.6898 1.7026 1.7097 1.7199 1.7363 1.7382 1.8002 1.8389 1.8428 1.8515 1.8593 1.8715 1.8919 1.8986 1.9027 1.9120 1.9220 1.9236 1.9503 1.9585 1.9935 2.0169 2.0300 2.0368 2.0611 2.0778 2.0827 2.1138 2.1278 2.1327 2.1371 2.1432 2.1493 2.1690 2.1798 2.1882 2.1926 2.2166 2.2221 2.2420 2.2797 2.2811 2.3007 2.3471 2.3657 2.3836 2.4054 2.4311 2.4550 2.4583 2.4726 2.4815 2.4889 2.4947 2.5079 2.5129 2.5143 2.5180 2.5283 2.5500 2.5843 2.6017 2.6155 2.6208 2.6289 2.6375 2.6393 2.6470 2.6544 2.6587 2.6696 2.6780 2.6880 2.6957 2.7157 2.7224 2.7641 2.7742 2.7872 3.0031 3.0202 3.1169 3.1352 3.1490 3.4126 3.7012 3.7237 4.1490 4.1634 4.2132 4.2971 4.4149 4.4290 4.5877 4.6356 4.6437 4.6582 4.6811 4.8312 4.8466 4.8657 5.3712 5.6253 5.7641 5.8647 5.8947 5.8994 5.9545 6.1291 6.3316 6.3385 6.3511 6.5006 6.6194 6.6957 6.7838 6.8337 7.1171 7.1488 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6003 -13.4979 -7.3721 -7.0759 -6.2912 -6.1654 -5.2966 -5.2065 -4.3333 -3.9671 -3.4435 -3.4376 -3.1152 -2.7856 -2.7565 -2.7368 -2.7332 -2.5864 -2.4066 -2.3502 -2.3416 -2.2741 -1.9563 -1.9510 -1.9265 -1.9065 -1.8818 -1.7864 -1.7265 -1.6879 -1.6831 -1.6695 -1.5306 -1.5102 -1.3604 -1.2439 -1.2383 -1.2235 -1.2178 -1.2010 -1.1119 -1.0905 -1.0816 -1.0752 -1.0648 -1.0560 -1.0083 -0.8887 -0.8773 -0.8256 -0.8149 -0.7968 -0.7921 -0.7865 -0.7735 -0.7658 -0.7601 -0.7216 -0.7089 -0.7014 -0.6883 -0.6759 -0.6109 -0.5345 -0.5049 -0.4803 -0.3861 -0.3638 -0.3589 -0.3434 -0.3311 -0.2917 -0.2849 -0.2702 -0.2530 -0.2380 -0.2357 -0.2323 -0.1943 -0.1244 -0.0240 -0.0024 0.0051 0.0283 0.0332 0.0383 0.0499 0.0724 0.1126 0.1219 0.1255 0.1449 0.1593 0.1605 0.1690 0.1727 0.2606 0.2659 0.2871 0.3161 0.4187 0.4313 0.4386 0.4471 0.4547 0.4605 0.4780 0.4849 0.4946 0.4988 0.5137 0.5196 0.5588 0.5725 0.6156 0.6289 0.6316 0.6363 0.6769 0.6836 0.7158 0.7200 0.7214 0.7299 0.7579 0.7732 0.7767 0.8029 0.8152 0.8236 0.8995 0.9154 0.9190 0.9400 0.9469 0.9643 0.9750 0.9955 1.0615 1.0632 1.0717 1.1030 1.1085 1.1195 1.1282 1.1302 1.1565 1.1621 1.1661 1.1765 1.1853 1.2051 1.2249 1.2403 1.2450 1.3156 1.3239 1.3358 1.3390 1.3511 1.3693 1.3839 1.3927 1.3959 1.4085 1.4158 1.4680 1.4824 1.5091 1.5190 1.5313 1.5393 1.5524 1.5705 1.5874 1.5997 1.6330 1.6681 1.6815 1.6857 1.6992 1.7105 1.7417 1.7642 1.7838 1.7868 1.8082 1.8142 1.8345 1.8466 1.8577 1.8824 1.9032 1.9232 1.9375 1.9680 1.9777 1.9787 1.9888 2.0132 2.0303 2.0393 2.0551 2.0769 2.0821 2.1013 2.1062 2.1208 2.1483 2.1562 2.1686 2.1718 2.1727 2.1851 2.1891 2.1953 2.2088 2.2308 2.2643 2.2900 2.3193 2.3218 2.3292 2.3347 2.3474 2.3607 2.3670 2.3776 2.3858 2.3912 2.3995 2.4108 2.4153 2.4222 2.4382 2.4552 2.4838 2.4886 2.5046 2.5243 2.5402 2.5497 2.5517 2.5601 2.5654 2.5766 2.5834 2.6025 2.6091 2.6418 2.6452 2.6518 2.6697 2.7120 2.7666 2.7893 2.7953 2.8395 2.8852 2.8964 2.9084 2.9183 2.9255 3.0103 3.0290 3.0434 3.0953 3.1383 3.2483 3.4275 3.7875 3.8312 3.9526 4.0690 4.1109 4.1390 4.3167 4.5725 4.9507 5.0036 5.0428 5.3344 5.3698 5.4247 5.4390 5.5471 5.6285 5.7641 6.0209 6.2086 6.3157 6.3439 6.8360 6.8577 6.9442 6.9982 7.1511 7.2647 7.3507 7.3937 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6002 -13.4978 -7.3735 -7.0753 -6.2297 -5.8757 -4.9746 -4.8926 -4.8837 -4.0618 -4.0474 -3.9898 -3.6821 -3.3028 -2.9509 -2.8930 -2.5241 -2.3759 -2.2027 -2.1208 -2.1062 -1.7289 -1.7110 -1.7065 -1.6968 -1.6889 -1.6454 -1.6284 -1.6255 -1.6014 -1.5912 -1.5348 -1.5110 -1.4819 -1.2275 -1.2206 -1.2163 -1.2054 -1.1850 -1.1830 -1.1088 -1.0898 -1.0670 -1.0409 -1.0250 -1.0192 -1.0069 -0.9924 -0.9679 -0.9639 -0.9558 -0.9260 -0.8570 -0.8562 -0.8266 -0.8090 -0.7920 -0.7695 -0.7617 -0.7038 -0.6509 -0.6427 -0.6387 -0.6085 -0.6039 -0.5692 -0.5261 -0.5182 -0.4689 -0.4519 -0.3392 -0.3374 -0.3081 -0.2905 -0.2855 -0.2503 -0.2438 -0.2301 -0.1869 -0.1683 -0.1317 -0.0919 -0.0886 -0.0761 -0.0406 -0.0259 0.0542 0.0591 0.1152 0.1215 0.1455 0.1507 0.1972 0.1982 0.2763 0.3131 0.3448 0.3530 0.3563 0.3756 0.3815 0.3899 0.4105 0.4168 0.4321 0.4865 0.4926 0.4978 0.5084 0.5166 0.5254 0.5314 0.5390 0.5421 0.5786 0.5971 0.6343 0.7061 0.7268 0.7331 0.7451 0.7720 0.7762 0.7905 0.8059 0.8132 0.8147 0.8196 0.8375 0.8642 0.8984 0.9145 0.9261 0.9358 0.9509 0.9574 0.9649 0.9677 0.9745 0.9918 1.0060 1.0447 1.0871 1.0981 1.1056 1.1101 1.1267 1.1297 1.1447 1.1461 1.1493 1.1725 1.1817 1.2166 1.2289 1.2327 1.2452 1.2671 1.3367 1.3634 1.3826 1.3900 1.4109 1.4329 1.4389 1.4448 1.4493 1.4535 1.4849 1.4868 1.4951 1.5333 1.5541 1.5621 1.5681 1.5817 1.6038 1.6326 1.6377 1.6438 1.6487 1.6896 1.7033 1.7113 1.7163 1.7325 1.7378 1.7946 1.8373 1.8397 1.8559 1.8594 1.8685 1.8847 1.8999 1.9028 1.9153 1.9203 1.9368 1.9486 1.9546 1.9971 2.0169 2.0323 2.0351 2.0664 2.0764 2.0909 2.1081 2.1237 2.1328 2.1349 2.1434 2.1488 2.1573 2.1819 2.1918 2.1987 2.2102 2.2233 2.2398 2.2808 2.2833 2.3012 2.3553 2.3639 2.3828 2.3974 2.4335 2.4525 2.4610 2.4741 2.4838 2.4872 2.4944 2.5068 2.5123 2.5143 2.5179 2.5280 2.5481 2.5937 2.6004 2.6120 2.6199 2.6272 2.6378 2.6409 2.6455 2.6549 2.6586 2.6681 2.6793 2.6900 2.6951 2.7141 2.7234 2.7650 2.7740 2.7816 2.9966 3.0241 3.1292 3.1322 3.1523 3.3960 3.6972 3.7218 4.1522 4.1634 4.1993 4.3474 4.4187 4.4296 4.5808 4.6267 4.6460 4.6597 4.6754 4.7930 4.8530 4.8785 5.3624 5.6997 5.7792 5.8750 5.8842 5.8947 5.9614 6.1461 6.2901 6.3341 6.3400 6.5063 6.5756 6.6868 6.7789 6.7966 7.1248 7.1458 the Fermi energy is 2.4443 ev ! total energy = -4875.91594948 Ry Harris-Foulkes estimate = -4875.91594948 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70561.58818201 Ry hartree contribution = 35819.96296737 Ry xc contribution = -2022.05661111 Ry ewald contribution = 31890.07155772 Ry Dispersion Correction = -2.24423205 Ry smearing contrib. (-TS) = -0.06144940 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell convergence has been achieved in 68 iterations negative rho (up, down): 6.379E-04 4.993E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003738 0.00041287 0.00773246 atom 2 type 1 force = -0.00027735 0.00000472 0.00778360 atom 3 type 1 force = -0.00016454 0.00009957 0.00621651 atom 4 type 1 force = 0.00006306 0.00010500 0.00730306 atom 5 type 1 force = -0.00100327 0.00422120 -0.01330516 atom 6 type 1 force = -0.00249087 0.00233432 -0.01234739 atom 7 type 1 force = 0.00159979 -0.00101723 -0.00174755 atom 8 type 1 force = 0.00076030 -0.00149215 0.00347617 atom 9 type 1 force = -0.00136659 -0.00018947 0.00343273 atom 10 type 1 force = 0.00182800 -0.00134852 0.00253181 atom 11 type 1 force = -0.00288877 -0.00168280 0.00014800 atom 12 type 1 force = 0.00129615 0.00305111 0.00069224 atom 13 type 1 force = -0.00002905 -0.00017459 0.00783005 atom 14 type 1 force = 0.00029665 -0.00000381 0.00790081 atom 15 type 1 force = -0.00008754 0.00005850 0.00649818 atom 16 type 1 force = 0.00006397 0.00010318 0.00642496 atom 17 type 1 force = -0.00043554 0.00124558 -0.01155427 atom 18 type 1 force = -0.00020980 0.00350215 -0.01123692 atom 19 type 1 force = -0.00055923 -0.00196318 -0.00348909 atom 20 type 1 force = -0.00023466 -0.00009902 -0.00177692 atom 21 type 1 force = -0.00042682 -0.00310131 0.00141567 atom 22 type 1 force = -0.00061394 0.00250753 -0.00293835 atom 23 type 1 force = 0.00265353 -0.00196356 0.00152552 atom 24 type 1 force = -0.00019016 -0.00251987 -0.00046439 atom 25 type 1 force = -0.00005243 -0.00017826 0.00783658 atom 26 type 1 force = 0.00033535 0.00001772 0.00773974 atom 27 type 1 force = 0.00009873 0.00024286 0.00628496 atom 28 type 1 force = -0.00006806 0.00010818 0.00651929 atom 29 type 1 force = -0.00051864 0.00235026 -0.01131143 atom 30 type 1 force = 0.00102490 0.00198053 -0.01222515 atom 31 type 1 force = 0.00132737 0.00153057 0.00019035 atom 32 type 1 force = -0.00114952 0.00074731 -0.00441134 atom 33 type 1 force = 0.00221824 -0.00100034 -0.00286455 atom 34 type 1 force = 0.00172412 -0.00310204 0.00047324 atom 35 type 1 force = 0.00504648 0.00138134 -0.00646318 atom 36 type 1 force = 0.00075555 -0.00065527 0.00119979 atom 37 type 1 force = -0.00001800 0.00033162 0.00785304 atom 38 type 1 force = -0.00022705 -0.00003848 0.00779313 atom 39 type 1 force = -0.00001791 0.00004578 0.00637261 atom 40 type 1 force = -0.00013685 0.00006536 0.00662938 atom 41 type 1 force = 0.00018074 0.00251876 -0.01052312 atom 42 type 1 force = 0.00018350 0.00299557 -0.01079548 atom 43 type 1 force = -0.00206263 0.00111887 -0.00386678 atom 44 type 1 force = -0.00198723 0.00043022 -0.00402935 atom 45 type 1 force = 0.00072171 0.00045871 -0.00295193 atom 46 type 1 force = -0.00077643 -0.00153768 -0.00290853 atom 47 type 1 force = -0.00192860 -0.00115428 0.00374960 atom 48 type 1 force = 0.00141642 -0.00038751 -0.00048864 atom 49 type 2 force = -0.01460775 -0.01249380 -0.00739528 atom 50 type 2 force = 0.00083910 0.00120216 0.00024106 atom 51 type 3 force = 0.00439442 -0.00098139 0.01321605 atom 52 type 3 force = 0.00158001 0.00766155 -0.00253882 atom 53 type 3 force = -0.00527650 -0.00341137 -0.00533320 atom 54 type 3 force = 0.00943502 -0.00233724 -0.00004376 Total force = 0.034562 Total SCF correction = 0.000069 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.379E-04 4.993E-04 total stress (Ry/bohr**3) (kbar) P= -28.99 -0.00025535 0.00000261 0.00000175 -37.56 0.38 0.26 0.00000261 -0.00025564 -0.00002332 0.38 -37.61 -3.43 0.00000175 -0.00002332 -0.00008017 0.26 -3.43 -11.79 number of scf cycles = 33 number of bfgs steps = 32 energy old = -4875.9146184023 Ry energy new = -4875.9159494762 Ry CASE: energy _new < energy _old new trust radius = 0.1214148315 bohr new conv_thr = 0.0000000013 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.748751038 3.538010198 5.213152919 Ni 3.509855886 1.786390839 5.202072220 Ni 3.503146148 3.547067128 6.926421775 Ni 1.763477614 1.810850658 6.939087939 Ni 1.736390160 3.585257270 8.607878281 Ni 3.469108296 1.782736823 8.757871702 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.761342448 7.059975081 5.224948540 Ni 3.513710536 5.305974518 5.215107494 Ni 3.509726598 7.111255847 6.942574663 Ni 1.765602058 5.312890640 6.924802093 Ni 1.709551707 7.073505508 8.610819707 Ni 3.511196727 5.353134413 8.602650196 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.273602903 3.535821333 5.209935788 Ni 7.029599341 1.781508365 5.222711614 Ni 7.026895592 3.558004059 6.915722240 Ni 5.239385207 1.805501762 6.936886254 Ni 5.277978787 3.593940035 8.561214940 Ni 7.014443892 1.819564358 8.606650127 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.272588206 7.055000556 5.217968739 Ni 7.035108573 5.302945298 5.217921577 Ni 7.023146784 7.073398523 6.920720993 Ni 5.263685951 5.329935823 6.909632310 Ni 5.287871561 7.081575936 8.604143704 Ni 7.018111982 5.319288867 8.612198243 N 3.809584033 2.274791471 10.722406136 N 2.775788280 3.060041311 11.370167130 H 4.642026438 2.871809591 10.594576306 H 4.065410975 1.417970291 11.228846915 H 2.953077556 3.103496064 12.380664673 H 1.875645403 2.589036858 11.192698086 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001062 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001059 negative rho (up, down): 6.519E-04 5.226E-04 total cpu time spent up to now is 19197.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.953E-04 6.535E-04 total cpu time spent up to now is 19220.2 secs total energy = -4875.91661901 Ry Harris-Foulkes estimate = -4875.91782548 Ry estimated scf accuracy < 0.00449161 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 6.9 negative rho (up, down): 7.720E-04 6.510E-04 total cpu time spent up to now is 19234.2 secs total energy = -4875.90218884 Ry Harris-Foulkes estimate = -4875.93267339 Ry estimated scf accuracy < 3.09663713 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 8.8 negative rho (up, down): 7.755E-04 6.604E-04 total cpu time spent up to now is 19249.6 secs total energy = -4875.91508002 Ry Harris-Foulkes estimate = -4875.91997589 Ry estimated scf accuracy < 0.28541135 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 1.6 negative rho (up, down): 7.871E-04 6.751E-04 total cpu time spent up to now is 19257.3 secs total energy = -4875.91711838 Ry Harris-Foulkes estimate = -4875.91815170 Ry estimated scf accuracy < 0.03516023 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 1.0 negative rho (up, down): 7.575E-04 6.399E-04 total cpu time spent up to now is 19264.4 secs total energy = -4875.91761059 Ry Harris-Foulkes estimate = -4875.91771216 Ry estimated scf accuracy < 0.00148835 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.0 negative rho (up, down): 6.803E-04 5.450E-04 total cpu time spent up to now is 19271.5 secs total energy = -4875.91756386 Ry Harris-Foulkes estimate = -4875.91783419 Ry estimated scf accuracy < 0.00542804 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 2.0 negative rho (up, down): 6.680E-04 5.309E-04 total cpu time spent up to now is 19279.4 secs total energy = -4875.91766948 Ry Harris-Foulkes estimate = -4875.91778383 Ry estimated scf accuracy < 0.00188830 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.0 negative rho (up, down): 6.578E-04 5.194E-04 total cpu time spent up to now is 19286.5 secs total energy = -4875.91773174 Ry Harris-Foulkes estimate = -4875.91775161 Ry estimated scf accuracy < 0.00038619 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.82E-08, avg # of iterations = 1.0 negative rho (up, down): 6.477E-04 5.095E-04 total cpu time spent up to now is 19293.6 secs total energy = -4875.91773968 Ry Harris-Foulkes estimate = -4875.91777447 Ry estimated scf accuracy < 0.00078651 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.82E-08, avg # of iterations = 1.0 negative rho (up, down): 6.450E-04 5.062E-04 total cpu time spent up to now is 19300.8 secs total energy = -4875.91775666 Ry Harris-Foulkes estimate = -4875.91776882 Ry estimated scf accuracy < 0.00015910 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.034E-04 total cpu time spent up to now is 19307.9 secs total energy = -4875.91776518 Ry Harris-Foulkes estimate = -4875.91776878 Ry estimated scf accuracy < 0.00009558 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 1.0 negative rho (up, down): 6.403E-04 5.016E-04 total cpu time spent up to now is 19315.2 secs total energy = -4875.91775909 Ry Harris-Foulkes estimate = -4875.91777455 Ry estimated scf accuracy < 0.00074216 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 1.0 negative rho (up, down): 6.386E-04 5.005E-04 total cpu time spent up to now is 19322.3 secs total energy = -4875.91775320 Ry Harris-Foulkes estimate = -4875.91778491 Ry estimated scf accuracy < 0.00325966 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 5.002E-04 total cpu time spent up to now is 19329.4 secs total energy = -4875.91776937 Ry Harris-Foulkes estimate = -4875.91777169 Ry estimated scf accuracy < 0.00004631 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.37E-09, avg # of iterations = 1.0 negative rho (up, down): 6.371E-04 4.996E-04 total cpu time spent up to now is 19336.6 secs total energy = -4875.91776632 Ry Harris-Foulkes estimate = -4875.91777668 Ry estimated scf accuracy < 0.00039065 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.37E-09, avg # of iterations = 1.0 negative rho (up, down): 6.367E-04 4.991E-04 total cpu time spent up to now is 19343.9 secs total energy = -4875.91777087 Ry Harris-Foulkes estimate = -4875.91777304 Ry estimated scf accuracy < 0.00005185 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.37E-09, avg # of iterations = 1.0 negative rho (up, down): 6.363E-04 4.987E-04 total cpu time spent up to now is 19351.2 secs total energy = -4875.91777143 Ry Harris-Foulkes estimate = -4875.91777255 Ry estimated scf accuracy < 0.00002054 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.361E-04 4.985E-04 total cpu time spent up to now is 19358.3 secs total energy = -4875.91777210 Ry Harris-Foulkes estimate = -4875.91777223 Ry estimated scf accuracy < 0.00000338 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.85E-10, avg # of iterations = 1.0 negative rho (up, down): 6.359E-04 4.984E-04 total cpu time spent up to now is 19365.4 secs total energy = -4875.91777210 Ry Harris-Foulkes estimate = -4875.91777240 Ry estimated scf accuracy < 0.00000497 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.85E-10, avg # of iterations = 1.0 negative rho (up, down): 6.358E-04 4.982E-04 total cpu time spent up to now is 19372.5 secs total energy = -4875.91777223 Ry Harris-Foulkes estimate = -4875.91777233 Ry estimated scf accuracy < 0.00000155 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.357E-04 4.981E-04 total cpu time spent up to now is 19379.6 secs total energy = -4875.91777227 Ry Harris-Foulkes estimate = -4875.91777237 Ry estimated scf accuracy < 0.00000193 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 2.0 negative rho (up, down): 6.356E-04 4.981E-04 total cpu time spent up to now is 19387.4 secs total energy = -4875.91777229 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000184 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.356E-04 4.980E-04 total cpu time spent up to now is 19394.5 secs total energy = -4875.91777232 Ry Harris-Foulkes estimate = -4875.91777238 Ry estimated scf accuracy < 0.00000368 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.979E-04 total cpu time spent up to now is 19401.7 secs total energy = -4875.91777233 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000678 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.978E-04 total cpu time spent up to now is 19408.8 secs total energy = -4875.91777236 Ry Harris-Foulkes estimate = -4875.91777238 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.978E-04 total cpu time spent up to now is 19415.9 secs total energy = -4875.91777233 Ry Harris-Foulkes estimate = -4875.91777241 Ry estimated scf accuracy < 0.00000297 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.978E-04 total cpu time spent up to now is 19423.2 secs total energy = -4875.91777237 Ry Harris-Foulkes estimate = -4875.91777238 Ry estimated scf accuracy < 0.00000042 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.977E-04 total cpu time spent up to now is 19430.4 secs total energy = -4875.91777238 Ry Harris-Foulkes estimate = -4875.91777238 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.977E-04 total cpu time spent up to now is 19437.5 secs total energy = -4875.91777238 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.977E-04 total cpu time spent up to now is 19444.7 secs total energy = -4875.91777238 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19451.8 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19458.9 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19466.0 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19473.1 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19480.2 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19487.3 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19494.5 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19501.6 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19508.7 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19515.9 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.51E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19523.1 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.13E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19530.3 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 4.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.13E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19537.4 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19544.5 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19551.7 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19558.8 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19565.9 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19573.0 secs total energy = -4875.91777240 Ry Harris-Foulkes estimate = -4875.91777240 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19580.2 secs total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777240 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.75E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 total cpu time spent up to now is 19587.3 secs total energy = -4875.91777240 Ry Harris-Foulkes estimate = -4875.91777239 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.75E-13, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.976E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7159 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6517 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6541 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6136 constr: 0.0000 atom: 6 charge: 7.3417 magn: 0.6213 constr: 0.0000 atom: 7 charge: 7.3322 magn: 0.6097 constr: 0.0000 atom: 8 charge: 7.3273 magn: 0.6172 constr: 0.0000 atom: 9 charge: 7.2723 magn: 0.6390 constr: 0.0000 atom: 10 charge: 7.2853 magn: 0.6258 constr: 0.0000 atom: 11 charge: 7.0716 magn: 0.6834 constr: 0.0000 atom: 12 charge: 7.2182 magn: 0.5864 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7174 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6517 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6454 constr: 0.0000 atom: 17 charge: 7.3418 magn: 0.6189 constr: 0.0000 atom: 18 charge: 7.3417 magn: 0.6088 constr: 0.0000 atom: 19 charge: 7.3364 magn: 0.6153 constr: 0.0000 atom: 20 charge: 7.3305 magn: 0.6180 constr: 0.0000 atom: 21 charge: 7.2973 magn: 0.6226 constr: 0.0000 atom: 22 charge: 7.2888 magn: 0.6296 constr: 0.0000 atom: 23 charge: 7.2618 magn: 0.7044 constr: 0.0000 atom: 24 charge: 7.2488 magn: 0.6895 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7210 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7176 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6511 constr: 0.0000 atom: 28 charge: 7.3375 magn: 0.6460 constr: 0.0000 atom: 29 charge: 7.3419 magn: 0.6132 constr: 0.0000 atom: 30 charge: 7.3416 magn: 0.6222 constr: 0.0000 atom: 31 charge: 7.3323 magn: 0.6064 constr: 0.0000 atom: 32 charge: 7.3358 magn: 0.6232 constr: 0.0000 atom: 33 charge: 7.2974 magn: 0.6355 constr: 0.0000 atom: 34 charge: 7.3104 magn: 0.6396 constr: 0.0000 atom: 35 charge: 7.2609 magn: 0.6561 constr: 0.0000 atom: 36 charge: 7.2829 magn: 0.6840 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7185 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7192 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6510 constr: 0.0000 atom: 40 charge: 7.3376 magn: 0.6451 constr: 0.0000 atom: 41 charge: 7.3414 magn: 0.6141 constr: 0.0000 atom: 42 charge: 7.3417 magn: 0.6122 constr: 0.0000 atom: 43 charge: 7.3366 magn: 0.6111 constr: 0.0000 atom: 44 charge: 7.3347 magn: 0.6222 constr: 0.0000 atom: 45 charge: 7.3123 magn: 0.6332 constr: 0.0000 atom: 46 charge: 7.3010 magn: 0.6319 constr: 0.0000 atom: 47 charge: 7.2589 magn: 0.6981 constr: 0.0000 atom: 48 charge: 7.2821 magn: 0.7022 constr: 0.0000 atom: 49 charge: 0.3851 magn: -0.0003 constr: 0.0000 atom: 50 charge: 0.5010 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.0313 magn: -0.0011 constr: 0.0000 atom: 52 charge: 0.0924 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.1727 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.5021 magn: -0.0007 constr: 0.0000 total cpu time spent up to now is 19594.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6194 -13.5584 -7.3990 -7.0956 -6.5446 -6.1449 -5.5656 -4.2359 -3.7070 -3.7014 -3.6919 -3.6835 -3.0166 -2.9505 -2.9435 -2.9363 -2.8583 -2.5605 -2.4468 -2.4421 -2.4270 -2.4229 -2.2501 -2.2262 -2.2246 -2.1713 -2.1708 -2.1654 -2.1267 -2.1261 -2.0389 -2.0331 -2.0297 -1.9503 -1.7832 -1.7757 -1.7632 -1.7284 -1.7283 -1.5516 -1.5027 -1.5018 -1.5006 -1.4326 -1.3844 -1.3795 -1.3730 -1.3627 -1.3615 -1.3478 -1.2460 -1.2431 -1.2290 -1.2245 -1.2107 -1.2001 -1.0335 -0.9467 -0.9462 -0.9432 -0.9401 -0.9342 -0.9300 -0.9258 -0.9253 -0.8044 -0.7990 -0.7954 -0.7891 -0.7868 -0.7830 -0.7816 -0.7758 -0.7700 -0.7648 -0.7129 -0.7103 -0.7066 -0.7012 -0.6875 -0.6837 -0.6793 -0.6427 -0.6247 -0.5932 -0.5931 -0.5915 -0.5895 -0.5113 -0.4212 -0.4170 -0.4100 -0.3906 -0.3613 -0.3554 -0.3469 -0.3421 -0.2357 -0.2311 -0.2232 -0.2193 -0.1998 -0.1676 -0.1528 -0.1480 -0.1414 -0.0840 -0.0749 -0.0714 -0.0655 -0.0609 -0.0589 -0.0487 -0.0447 0.0033 0.0126 0.0249 0.0326 0.0404 0.0584 0.0693 0.0814 0.0848 0.1517 0.1627 0.1696 0.1722 0.1796 0.1897 0.1941 0.2151 0.3171 0.3205 0.3247 0.3439 0.3605 0.3623 0.4952 0.5122 0.5263 0.5332 0.5413 0.5969 0.6165 0.6173 0.6179 0.6183 0.6425 0.6596 0.6707 0.6789 0.6926 0.7061 0.7120 0.7156 0.7176 0.7405 0.7483 0.7860 0.7990 0.8149 0.8296 0.8349 0.8451 0.8688 0.8935 0.8992 0.9009 0.9105 0.9221 0.9272 0.9294 0.9339 0.9369 0.9666 0.9807 0.9926 1.0061 1.0178 1.0238 1.0245 1.0341 1.0422 1.0481 1.0854 1.1071 1.1119 1.1205 1.1336 1.1376 1.1453 1.1511 1.1606 1.1858 1.1878 1.1906 1.2012 1.2432 1.2924 1.2987 1.3044 1.3400 1.3474 1.3572 1.3587 1.3623 1.3673 1.3708 1.3725 1.3741 1.3836 1.4771 1.5228 1.5283 1.5323 1.5456 1.5567 1.5630 1.5681 1.5844 1.6209 1.6362 1.6712 1.6777 1.6986 1.7056 1.7095 1.7135 1.7253 1.7298 1.7342 1.7631 1.7675 1.7835 1.7957 1.8047 1.8557 1.8624 1.8651 1.8738 1.8804 1.8826 1.8855 1.8938 1.8969 1.8979 1.9148 1.9823 1.9870 1.9966 2.0009 2.0057 2.0060 2.0120 2.0124 2.0368 2.0404 2.0837 2.2729 2.2738 2.6056 2.6151 2.6269 2.6389 2.6507 2.6902 2.7053 2.7634 3.2192 3.2469 3.2545 3.2709 3.3401 3.3982 3.4252 3.4270 3.4377 3.7280 3.7429 3.7675 3.9427 4.3549 5.0070 5.3004 5.3105 5.3173 5.3376 5.3807 5.6041 5.9858 6.5227 6.5580 6.6917 6.8670 6.8828 6.9697 7.0001 7.0002 7.0250 7.0541 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6194 -13.5585 -7.4007 -7.0951 -6.2282 -6.0975 -5.2395 -5.1565 -4.2878 -3.9320 -3.4459 -3.4437 -3.1095 -2.8643 -2.8233 -2.8118 -2.8059 -2.6637 -2.5591 -2.5513 -2.4993 -2.4539 -2.2683 -2.2528 -2.2085 -2.1297 -2.1018 -2.0440 -2.0392 -1.9425 -1.9228 -1.9120 -1.8946 -1.8563 -1.7190 -1.6681 -1.6470 -1.6253 -1.6148 -1.5904 -1.5726 -1.5685 -1.5492 -1.4640 -1.4360 -1.3752 -1.3437 -1.3404 -1.3338 -1.3262 -1.3155 -1.2942 -1.2794 -1.2365 -1.2307 -1.2153 -1.1888 -1.1776 -1.1558 -1.1409 -1.1364 -1.1240 -1.0719 -1.0603 -1.0473 -0.9674 -0.8843 -0.8784 -0.8127 -0.8059 -0.7776 -0.7644 -0.7621 -0.7549 -0.7498 -0.7433 -0.7380 -0.7302 -0.6827 -0.6320 -0.5773 -0.5569 -0.5321 -0.5219 -0.5016 -0.4795 -0.4610 -0.4541 -0.3986 -0.3883 -0.3650 -0.3615 -0.3547 -0.3509 -0.3248 -0.3196 -0.3025 -0.2881 -0.2530 -0.2167 -0.2120 -0.1488 -0.1084 -0.1046 -0.0808 -0.0776 -0.0767 -0.0659 -0.0574 -0.0477 -0.0404 -0.0325 -0.0002 0.0125 0.0506 0.0590 0.0683 0.0890 0.0964 0.1212 0.1331 0.1442 0.1492 0.1580 0.1598 0.1663 0.1989 0.2115 0.2588 0.2707 0.2859 0.2897 0.2968 0.3034 0.3103 0.3165 0.3396 0.3499 0.3655 0.4540 0.4624 0.4793 0.4897 0.5067 0.5114 0.5156 0.5248 0.5289 0.5395 0.5563 0.5607 0.5671 0.5992 0.6028 0.6581 0.7196 0.7263 0.7459 0.7538 0.7574 0.7711 0.7742 0.7823 0.7861 0.7923 0.8011 0.8125 0.8309 0.9103 0.9188 0.9305 0.9334 0.9674 0.9773 0.9878 0.9984 1.0428 1.0551 1.0647 1.0683 1.0807 1.1045 1.1328 1.1470 1.1523 1.1719 1.1774 1.2008 1.2350 1.2457 1.2689 1.2773 1.2856 1.2959 1.3077 1.3121 1.3230 1.3347 1.3398 1.3482 1.3667 1.3808 1.4016 1.4069 1.4099 1.4192 1.4241 1.4349 1.4489 1.5018 1.5071 1.5195 1.5234 1.5339 1.5382 1.5431 1.5474 1.5765 1.5951 1.5993 1.6237 1.6286 1.6308 1.6374 1.6697 1.6940 1.6976 1.7018 1.7057 1.7082 1.7227 1.7276 1.7335 1.7441 1.7513 1.7564 1.7662 1.7857 1.7920 1.8056 1.8100 1.8178 1.8210 1.8266 1.8336 1.8524 1.8562 1.8820 1.8915 1.8977 1.8995 1.9165 1.9378 1.9853 2.0082 2.0147 2.0424 2.0494 2.1109 2.2874 2.2928 2.3356 2.3396 2.4868 2.4942 2.5399 2.5659 2.5803 2.7473 2.9697 3.5140 3.5618 3.7131 3.7529 3.7895 3.8617 4.0497 4.1963 4.7310 4.8205 4.9489 5.0947 5.1021 5.1371 5.2874 5.3539 5.4351 5.6419 5.7738 6.1638 6.2081 6.3373 6.6734 6.8071 6.8681 6.9459 7.0281 7.1485 7.2880 7.3596 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6192 -13.5591 -7.4007 -7.0980 -6.1430 -5.8225 -4.9237 -4.8468 -4.8436 -4.0309 -4.0251 -3.9749 -3.6637 -3.3452 -2.9958 -2.9402 -2.6724 -2.5178 -2.3360 -2.2885 -2.2726 -2.0486 -2.0246 -2.0212 -2.0124 -1.9707 -1.9436 -1.9159 -1.8825 -1.8691 -1.8544 -1.8366 -1.8067 -1.7681 -1.6320 -1.6287 -1.6040 -1.5957 -1.5640 -1.5630 -1.5438 -1.4853 -1.4773 -1.4710 -1.4572 -1.4540 -1.4300 -1.4192 -1.3954 -1.3925 -1.3818 -1.3642 -1.3322 -1.3311 -1.3257 -1.3211 -1.2772 -1.2480 -1.2423 -1.2218 -1.1680 -1.1638 -1.0364 -1.0345 -1.0044 -0.9946 -0.9786 -0.9157 -0.9080 -0.8675 -0.8579 -0.8441 -0.7961 -0.7870 -0.7783 -0.7563 -0.7286 -0.7147 -0.6301 -0.5820 -0.5650 -0.5612 -0.5576 -0.5530 -0.5409 -0.5241 -0.4785 -0.4699 -0.4575 -0.4555 -0.4504 -0.3942 -0.3740 -0.3731 -0.2729 -0.2411 -0.2389 -0.1820 -0.1597 -0.1516 -0.1401 -0.1077 -0.1016 -0.0970 -0.0788 -0.0688 -0.0616 -0.0428 -0.0284 -0.0108 -0.0051 -0.0003 0.0028 0.0091 0.0829 0.0892 0.1060 0.1156 0.1274 0.1421 0.1498 0.1537 0.1654 0.1756 0.1821 0.2040 0.2073 0.2148 0.2274 0.2440 0.2659 0.2728 0.2796 0.2885 0.2997 0.3291 0.3332 0.3385 0.3460 0.3559 0.4186 0.4460 0.4627 0.4760 0.4818 0.5049 0.5077 0.5334 0.5515 0.5619 0.5749 0.5755 0.5817 0.5873 0.5936 0.6108 0.6314 0.6742 0.7215 0.7295 0.7747 0.7790 0.7849 0.8007 0.8096 0.8141 0.8183 0.8213 0.8319 0.8384 0.8438 0.8851 0.9096 0.9231 0.9395 0.9465 0.9836 0.9976 1.0057 1.0082 1.0177 1.0815 1.0870 1.0903 1.1068 1.1177 1.1389 1.1711 1.1796 1.1813 1.2156 1.2248 1.2269 1.2282 1.2450 1.2495 1.2514 1.2550 1.2814 1.2992 1.3110 1.3404 1.3517 1.3992 1.4032 1.4138 1.4172 1.4246 1.4268 1.4577 1.4668 1.4786 1.4805 1.4839 1.5001 1.5116 1.5200 1.5309 1.5492 1.5537 1.5871 1.6090 1.6319 1.6464 1.6640 1.6684 1.7117 1.7328 1.7367 1.7513 1.7603 1.7731 1.7739 1.7770 1.7927 1.8020 1.8037 1.8093 1.8152 1.8220 1.8382 1.8560 1.8723 1.8751 1.8842 1.8900 1.8924 1.8940 1.9039 1.9073 1.9099 1.9130 1.9223 1.9255 1.9298 1.9579 1.9921 1.9975 2.0062 2.0585 2.4927 2.5474 2.6031 2.6067 2.7136 3.0457 3.2666 3.2903 3.7044 3.7142 3.9238 4.0134 4.0293 4.0478 4.2983 4.3239 4.3971 4.4139 4.4367 4.5869 4.5911 4.6477 5.3039 5.4836 5.6081 5.6370 5.6616 5.6710 5.7589 6.0289 6.0772 6.0801 6.2521 6.4591 6.5089 6.5826 6.6483 6.7040 6.9332 6.9636 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6193 -13.5591 -7.3992 -7.0987 -6.2213 -6.0937 -5.2409 -5.1576 -4.2905 -3.9345 -3.4450 -3.4425 -3.1188 -2.8523 -2.8260 -2.8109 -2.8031 -2.6685 -2.5584 -2.5509 -2.5025 -2.4427 -2.2678 -2.2546 -2.2056 -2.1276 -2.1058 -2.0464 -2.0432 -1.9436 -1.9215 -1.9115 -1.8980 -1.8491 -1.7155 -1.6687 -1.6469 -1.6251 -1.6141 -1.5884 -1.5788 -1.5693 -1.5480 -1.4622 -1.4392 -1.3759 -1.3408 -1.3379 -1.3349 -1.3291 -1.3138 -1.2927 -1.2789 -1.2387 -1.2300 -1.2174 -1.1897 -1.1756 -1.1565 -1.1438 -1.1370 -1.1234 -1.0732 -1.0599 -1.0478 -0.9672 -0.8852 -0.8767 -0.8120 -0.8050 -0.7810 -0.7683 -0.7626 -0.7554 -0.7484 -0.7421 -0.7380 -0.7281 -0.6860 -0.6246 -0.5758 -0.5578 -0.5332 -0.5241 -0.5020 -0.4802 -0.4593 -0.4555 -0.3990 -0.3879 -0.3617 -0.3598 -0.3567 -0.3505 -0.3271 -0.3214 -0.3043 -0.2888 -0.2556 -0.2164 -0.2108 -0.1449 -0.1043 -0.1021 -0.0847 -0.0799 -0.0758 -0.0684 -0.0636 -0.0564 -0.0375 -0.0310 0.0052 0.0096 0.0484 0.0606 0.0707 0.0938 0.0969 0.1061 0.1404 0.1449 0.1558 0.1589 0.1602 0.1668 0.1961 0.2093 0.2571 0.2709 0.2844 0.2880 0.2958 0.3022 0.3122 0.3175 0.3398 0.3496 0.3661 0.4521 0.4652 0.4795 0.4885 0.5058 0.5097 0.5188 0.5270 0.5305 0.5349 0.5556 0.5634 0.5655 0.5974 0.6065 0.6603 0.7175 0.7330 0.7448 0.7511 0.7595 0.7727 0.7757 0.7803 0.7861 0.7904 0.8006 0.8062 0.8338 0.9068 0.9201 0.9309 0.9353 0.9664 0.9784 0.9833 1.0045 1.0482 1.0547 1.0674 1.0684 1.0819 1.1012 1.1316 1.1493 1.1511 1.1670 1.1827 1.1960 1.2343 1.2477 1.2676 1.2776 1.2869 1.2939 1.3095 1.3137 1.3222 1.3330 1.3390 1.3497 1.3603 1.3798 1.4024 1.4071 1.4099 1.4157 1.4250 1.4373 1.4478 1.5002 1.5071 1.5175 1.5238 1.5320 1.5395 1.5406 1.5476 1.5778 1.5963 1.6044 1.6239 1.6289 1.6310 1.6370 1.6687 1.6927 1.6972 1.7022 1.7050 1.7097 1.7230 1.7271 1.7342 1.7430 1.7507 1.7565 1.7695 1.7838 1.7925 1.8071 1.8096 1.8170 1.8204 1.8264 1.8342 1.8478 1.8561 1.8841 1.8920 1.8984 1.8996 1.9157 1.9357 1.9867 2.0074 2.0138 2.0426 2.0505 2.1112 2.2856 2.2959 2.3348 2.3397 2.4842 2.4966 2.5201 2.5740 2.5859 2.7503 2.9706 3.5246 3.5535 3.7201 3.7471 3.7844 3.8360 4.0520 4.2076 4.7498 4.8036 4.9546 5.0958 5.1031 5.1313 5.2286 5.3686 5.4648 5.6042 5.7981 6.1500 6.2099 6.3330 6.6619 6.8275 6.8799 6.9012 7.0400 7.1693 7.3014 7.3514 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6192 -13.5590 -7.4006 -7.0980 -6.1431 -5.8226 -4.9240 -4.8522 -4.8381 -4.0358 -4.0200 -3.9749 -3.6640 -3.3449 -2.9995 -2.9360 -2.6711 -2.5196 -2.3367 -2.2855 -2.2763 -2.0462 -2.0236 -2.0221 -2.0140 -1.9720 -1.9397 -1.9181 -1.8825 -1.8712 -1.8503 -1.8375 -1.8071 -1.7678 -1.6314 -1.6287 -1.6103 -1.5889 -1.5657 -1.5626 -1.5434 -1.4862 -1.4810 -1.4590 -1.4569 -1.4558 -1.4371 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1.0263 1.0754 1.0931 1.0948 1.1051 1.1113 1.1354 1.1715 1.1753 1.1851 1.2113 1.2251 1.2275 1.2308 1.2418 1.2455 1.2512 1.2554 1.2880 1.2983 1.3027 1.3420 1.3503 1.3997 1.4056 1.4131 1.4176 1.4255 1.4359 1.4559 1.4729 1.4783 1.4800 1.4858 1.4941 1.5118 1.5201 1.5297 1.5363 1.5520 1.5863 1.6123 1.6387 1.6487 1.6628 1.6732 1.7107 1.7272 1.7356 1.7488 1.7606 1.7713 1.7757 1.7788 1.7948 1.8011 1.8031 1.8090 1.8157 1.8219 1.8353 1.8594 1.8721 1.8756 1.8834 1.8896 1.8934 1.8945 1.9024 1.9047 1.9098 1.9140 1.9243 1.9263 1.9292 1.9560 1.9918 2.0033 2.0059 2.0503 2.4845 2.5593 2.5973 2.6056 2.7239 3.0289 3.2625 3.2869 3.7078 3.7138 3.9111 4.0236 4.0458 4.0750 4.2941 4.3152 4.3781 4.4275 4.4469 4.5651 4.5898 4.6357 5.2972 5.5574 5.6154 5.6468 5.6596 5.6714 5.7726 6.0282 6.0772 6.0870 6.1948 6.4373 6.5271 6.5876 6.5906 6.6868 6.9449 6.9667 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6098 -13.5534 -7.3953 -7.0899 -6.5944 -6.1485 -5.6120 -4.2688 -3.7135 -3.7101 -3.7008 -3.6929 -2.9851 -2.9294 -2.9224 -2.9156 -2.8112 -2.4452 -2.1086 -2.1047 -2.0816 -2.0793 -1.9790 -1.9295 -1.9266 -1.9199 -1.9157 -1.9111 -1.9000 -1.8718 -1.8703 -1.8588 -1.8583 -1.8011 -1.3947 -1.3788 -1.2556 -1.2167 -1.1873 -1.1829 -1.1811 -1.1690 -1.1689 -1.0708 -1.0658 -1.0611 -1.0178 -0.8795 -0.8762 -0.8719 -0.8608 -0.8365 -0.7976 -0.7956 -0.7648 -0.7222 -0.6103 -0.5635 -0.5631 -0.5400 -0.5315 -0.4327 -0.3558 -0.3496 -0.3428 -0.3343 -0.2642 -0.2597 -0.2541 -0.2475 -0.2366 -0.2292 -0.2249 -0.2235 -0.2133 -0.2063 -0.1644 -0.1555 -0.1524 -0.1234 -0.1084 -0.1068 -0.1035 -0.0782 -0.0424 -0.0423 -0.0421 -0.0410 0.0855 0.0908 0.0990 0.1155 0.1179 0.1262 0.1295 0.1376 0.1409 0.2905 0.2948 0.3212 0.3238 0.3683 0.3960 0.4098 0.4187 0.4495 0.4593 0.4793 0.4860 0.5050 0.5096 0.5167 0.5260 0.5442 0.6048 0.6154 0.6277 0.6342 0.6370 0.6503 0.6945 0.7310 0.7374 0.7406 0.7462 0.7558 0.7607 0.7950 0.7971 0.8043 0.8250 0.9119 0.9313 0.9475 0.9609 0.9634 0.9662 0.9699 0.9825 1.0698 1.0715 1.1491 1.1904 1.2756 1.2816 1.2967 1.3087 1.3260 1.3322 1.3328 1.3329 1.3336 1.3338 1.3453 1.3760 1.3862 1.3959 1.4007 1.4009 1.4113 1.4155 1.4300 1.4540 1.4895 1.4930 1.5020 1.5082 1.5182 1.5209 1.5250 1.5607 1.5786 1.5940 1.6144 1.6191 1.6256 1.6335 1.6364 1.6417 1.6476 1.6753 1.6916 1.7005 1.7019 1.7364 1.7387 1.7481 1.7606 1.7646 1.7695 1.7753 1.7861 1.8029 1.8229 1.8339 1.8384 1.8428 1.8486 1.8934 1.9036 1.9309 1.9541 1.9572 1.9844 1.9891 2.0304 2.0737 2.0907 2.0965 2.1023 2.1043 2.1064 2.1088 2.1118 2.1189 2.1248 2.1481 2.1843 2.1856 2.1997 2.2425 2.2741 2.3077 2.3895 2.4349 2.4368 2.4549 2.4824 2.4846 2.4881 2.4974 2.5051 2.5102 2.5158 2.5203 2.5232 2.5309 2.5398 2.5428 2.5673 2.5678 2.6208 2.6308 2.6376 2.6442 2.6484 2.6490 2.6603 2.7422 2.7662 2.7679 2.7701 2.7874 2.7920 2.7982 2.8003 2.8005 2.8170 2.9291 2.9711 2.9842 3.0010 3.0899 3.1097 3.1797 3.1874 3.1958 3.2213 3.4235 3.6538 3.6641 3.6732 3.7328 3.8919 3.8999 3.9021 3.9146 4.1577 4.1746 4.1959 4.2837 4.4000 5.0112 5.3358 5.3435 5.5441 5.5813 5.6275 5.8252 5.9886 6.4986 6.6753 6.7803 6.9517 6.9700 7.0252 7.1206 7.1365 7.1975 7.2037 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6098 -13.5535 -7.3971 -7.0892 -6.2636 -6.1131 -5.2853 -5.2008 -4.3214 -3.9584 -3.4382 -3.4363 -3.1019 -2.7963 -2.7475 -2.7311 -2.7302 -2.5866 -2.4089 -2.3427 -2.3351 -2.2863 -1.9488 -1.9437 -1.9224 -1.8964 -1.8718 -1.7785 -1.7166 -1.6839 -1.6777 -1.6696 -1.5249 -1.5037 -1.3549 -1.2362 -1.2302 -1.2185 -1.2116 -1.1892 -1.1077 -1.0806 -1.0758 -1.0710 -1.0543 -1.0485 -1.0013 -0.8845 -0.8685 -0.8208 -0.8085 -0.7947 -0.7814 -0.7770 -0.7671 -0.7594 -0.7550 -0.7118 -0.7013 -0.6915 -0.6841 -0.6632 -0.6027 -0.5710 -0.4979 -0.4751 -0.3777 -0.3547 -0.3500 -0.3351 -0.3229 -0.2854 -0.2796 -0.2614 -0.2416 -0.2314 -0.2297 -0.2280 -0.1884 -0.1177 -0.0139 0.0073 0.0137 0.0368 0.0411 0.0437 0.0587 0.0780 0.1173 0.1286 0.1311 0.1512 0.1690 0.1707 0.1781 0.1815 0.2673 0.2731 0.2987 0.3239 0.4169 0.4370 0.4490 0.4517 0.4610 0.4717 0.4883 0.4917 0.5100 0.5146 0.5197 0.5253 0.5627 0.5863 0.6201 0.6289 0.6335 0.6391 0.6868 0.6911 0.7245 0.7263 0.7283 0.7361 0.7622 0.7847 0.7924 0.8031 0.8158 0.8330 0.9109 0.9205 0.9261 0.9500 0.9559 0.9638 0.9800 1.0022 1.0720 1.0739 1.0785 1.1138 1.1223 1.1273 1.1374 1.1422 1.1582 1.1635 1.1753 1.1822 1.1982 1.2121 1.2304 1.2447 1.2529 1.3219 1.3301 1.3419 1.3470 1.3551 1.3730 1.3958 1.3990 1.4035 1.4150 1.4265 1.4884 1.4935 1.5041 1.5260 1.5381 1.5447 1.5622 1.5681 1.5998 1.6056 1.6313 1.6795 1.6901 1.6973 1.7028 1.7214 1.7488 1.7714 1.7905 1.7981 1.8180 1.8263 1.8364 1.8543 1.8618 1.8911 1.9079 1.9341 1.9439 1.9792 1.9846 1.9856 1.9957 2.0214 2.0397 2.0451 2.0594 2.0840 2.0926 2.1098 2.1146 2.1285 2.1547 2.1587 2.1775 2.1782 2.1845 2.1939 2.1962 2.1991 2.2138 2.2350 2.2755 2.2923 2.3246 2.3300 2.3357 2.3410 2.3542 2.3681 2.3761 2.3855 2.3902 2.4009 2.4037 2.4172 2.4234 2.4297 2.4435 2.4613 2.4918 2.4981 2.5094 2.5317 2.5446 2.5566 2.5592 2.5677 2.5707 2.5833 2.5889 2.6101 2.6150 2.6486 2.6534 2.6577 2.6751 2.7213 2.7706 2.7970 2.8019 2.8462 2.8949 2.9014 2.9141 2.9265 2.9309 3.0247 3.0377 3.0502 3.0971 3.1400 3.2504 3.4335 3.7839 3.8426 3.9643 4.0937 4.1092 4.1478 4.3152 4.5721 4.9315 5.0182 5.0521 5.3456 5.4168 5.4322 5.4440 5.5402 5.5908 5.8140 6.0088 6.2160 6.3190 6.3453 6.8267 6.8903 6.9353 7.0133 7.1455 7.2632 7.3380 7.3808 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6097 -13.5541 -7.3972 -7.0924 -6.1444 -5.8692 -4.9649 -4.8853 -4.8821 -4.0480 -4.0428 -3.9854 -3.6759 -3.2948 -2.9448 -2.8905 -2.5406 -2.3734 -2.1993 -2.1183 -2.1028 -1.7281 -1.7070 -1.7015 -1.6943 -1.6821 -1.6367 -1.6216 -1.6183 -1.5944 -1.5829 -1.5264 -1.5054 -1.4754 -1.2197 -1.2159 -1.2086 -1.1985 -1.1795 -1.1758 -1.0955 -1.0922 -1.0592 -1.0276 -1.0186 -1.0138 -0.9970 -0.9857 -0.9649 -0.9564 -0.9454 -0.9200 -0.8510 -0.8487 -0.8196 -0.7987 -0.7849 -0.7624 -0.7575 -0.6941 -0.6435 -0.6393 -0.6317 -0.6059 -0.5957 -0.5913 -0.5438 -0.5111 -0.4574 -0.4421 -0.3267 -0.3198 -0.3001 -0.2834 -0.2793 -0.2430 -0.2337 -0.2303 -0.1802 -0.1584 -0.1260 -0.0848 -0.0797 -0.0695 -0.0203 -0.0106 0.0636 0.0643 0.1249 0.1287 0.1525 0.1577 0.2034 0.2043 0.2863 0.3212 0.3544 0.3572 0.3608 0.3815 0.3902 0.3949 0.4167 0.4199 0.4387 0.4976 0.5022 0.5078 0.5122 0.5230 0.5319 0.5388 0.5415 0.5516 0.5817 0.6069 0.6409 0.7200 0.7352 0.7390 0.7526 0.7730 0.7862 0.7964 0.8057 0.8192 0.8264 0.8316 0.8459 0.8593 0.9050 0.9117 0.9374 0.9416 0.9523 0.9629 0.9716 0.9747 0.9793 0.9931 1.0185 1.0699 1.0950 1.1055 1.1170 1.1200 1.1304 1.1392 1.1465 1.1522 1.1534 1.1778 1.1879 1.2303 1.2360 1.2437 1.2464 1.2750 1.3534 1.3669 1.3940 1.3992 1.4298 1.4334 1.4389 1.4490 1.4548 1.4636 1.4817 1.4931 1.4947 1.5519 1.5588 1.5709 1.5749 1.5877 1.6077 1.6409 1.6481 1.6520 1.6539 1.6966 1.7087 1.7143 1.7269 1.7423 1.7448 1.8075 1.8459 1.8511 1.8584 1.8683 1.8786 1.9002 1.9068 1.9093 1.9204 1.9285 1.9328 1.9560 1.9665 2.0012 2.0235 2.0374 2.0434 2.0682 2.0832 2.0902 2.1206 2.1345 2.1406 2.1440 2.1503 2.1575 2.1763 2.1866 2.1943 2.1997 2.2227 2.2289 2.2486 2.2866 2.2885 2.3082 2.3543 2.3721 2.3903 2.4124 2.4384 2.4623 2.4647 2.4780 2.4880 2.4951 2.5020 2.5156 2.5192 2.5209 2.5256 2.5344 2.5566 2.5935 2.6072 2.6210 2.6277 2.6361 2.6444 2.6457 2.6541 2.6607 2.6651 2.6759 2.6844 2.6946 2.7026 2.7211 2.7288 2.7707 2.7809 2.7957 3.0094 3.0265 3.1240 3.1413 3.1546 3.4185 3.7087 3.7314 4.1559 4.1699 4.2167 4.3035 4.4219 4.4366 4.5887 4.6399 4.6511 4.6639 4.6876 4.8354 4.8530 4.8707 5.3661 5.6221 5.7652 5.8711 5.9019 5.9072 5.9578 6.1347 6.3354 6.3424 6.3522 6.4958 6.6268 6.6901 6.7895 6.8412 7.1212 7.1548 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6098 -13.5542 -7.3955 -7.0930 -6.2585 -6.1068 -5.2869 -5.2021 -4.3242 -3.9611 -3.4376 -3.4346 -3.1114 -2.7825 -2.7490 -2.7312 -2.7278 -2.5936 -2.4051 -2.3424 -2.3360 -2.2792 -1.9487 -1.9445 -1.9193 -1.9004 -1.8776 -1.7807 -1.7182 -1.6821 -1.6776 -1.6620 -1.5244 -1.5050 -1.3522 -1.2363 -1.2304 -1.2172 -1.2122 -1.1939 -1.1072 -1.0834 -1.0753 -1.0700 -1.0550 -1.0463 -1.0009 -0.8840 -0.8698 -0.8204 -0.8092 -0.7924 -0.7822 -0.7769 -0.7687 -0.7592 -0.7534 -0.7180 -0.7007 -0.6950 -0.6812 -0.6668 -0.6049 -0.5673 -0.4984 -0.4733 -0.3766 -0.3543 -0.3497 -0.3377 -0.3233 -0.2840 -0.2782 -0.2625 -0.2441 -0.2340 -0.2299 -0.2255 -0.1858 -0.1154 -0.0147 0.0074 0.0134 0.0364 0.0409 0.0419 0.0606 0.0795 0.1196 0.1292 0.1314 0.1501 0.1672 0.1683 0.1767 0.1807 0.2684 0.2716 0.2967 0.3255 0.4241 0.4364 0.4464 0.4537 0.4614 0.4694 0.4851 0.4942 0.5028 0.5066 0.5209 0.5266 0.5662 0.5830 0.6231 0.6345 0.6357 0.6414 0.6839 0.6905 0.7213 0.7263 0.7278 0.7360 0.7648 0.7803 0.7851 0.8101 0.8198 0.8325 0.9068 0.9225 0.9265 0.9485 0.9521 0.9684 0.9820 1.0023 1.0711 1.0729 1.0812 1.1127 1.1172 1.1282 1.1351 1.1379 1.1649 1.1680 1.1731 1.1861 1.1906 1.2158 1.2323 1.2469 1.2530 1.3230 1.3307 1.3420 1.3453 1.3586 1.3739 1.3913 1.3999 1.4024 1.4158 1.4239 1.4772 1.4884 1.5153 1.5262 1.5377 1.5450 1.5606 1.5777 1.5962 1.6070 1.6379 1.6757 1.6880 1.6928 1.7063 1.7180 1.7503 1.7720 1.7905 1.7956 1.8147 1.8244 1.8408 1.8535 1.8624 1.8886 1.9095 1.9306 1.9440 1.9745 1.9847 1.9851 1.9972 2.0201 2.0398 2.0462 2.0606 2.0838 2.0909 2.1100 2.1131 2.1280 2.1554 2.1631 2.1761 2.1793 2.1802 2.1922 2.1953 2.2022 2.2166 2.2369 2.2713 2.2966 2.3263 2.3289 2.3356 2.3410 2.3542 2.3679 2.3745 2.3829 2.3922 2.3985 2.4071 2.4174 2.4222 2.4298 2.4448 2.4617 2.4916 2.4961 2.5106 2.5311 2.5470 2.5565 2.5574 2.5671 2.5714 2.5832 2.5878 2.6106 2.6150 2.6492 2.6514 2.6590 2.6743 2.7186 2.7728 2.7964 2.8011 2.8470 2.8928 2.9035 2.9152 2.9243 2.9309 3.0168 3.0363 3.0489 3.1025 3.1435 3.2535 3.4347 3.7947 3.8357 3.9580 4.0717 4.1153 4.1450 4.3203 4.5774 4.9574 5.0052 5.0447 5.3427 5.3685 5.4293 5.4445 5.5494 5.6364 5.7663 6.0245 6.2072 6.3182 6.3427 6.8389 6.8615 6.9433 7.0013 7.1486 7.2646 7.3504 7.3947 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6097 -13.5541 -7.3970 -7.0923 -6.1445 -5.8692 -4.9654 -4.8901 -4.8771 -4.0525 -4.0379 -3.9854 -3.6764 -3.2946 -2.9493 -2.8861 -2.5363 -2.3769 -2.2014 -2.1155 -2.1063 -1.7230 -1.7050 -1.7033 -1.6935 -1.6829 -1.6378 -1.6222 -1.6207 -1.5915 -1.5857 -1.5269 -1.5053 -1.4754 -1.2236 -1.2131 -1.2082 -1.1974 -1.1799 -1.1761 -1.0988 -1.0770 -1.0586 -1.0316 -1.0195 -1.0128 -0.9976 -0.9857 -0.9632 -0.9575 -0.9443 -0.9213 -0.8511 -0.8502 -0.8201 -0.8030 -0.7850 -0.7649 -0.7555 -0.6952 -0.6482 -0.6374 -0.6356 -0.6101 -0.5962 -0.5812 -0.5355 -0.5119 -0.4612 -0.4420 -0.3275 -0.3270 -0.3002 -0.2824 -0.2790 -0.2403 -0.2364 -0.2194 -0.1809 -0.1584 -0.1213 -0.0863 -0.0820 -0.0670 -0.0272 -0.0143 0.0611 0.0663 0.1212 0.1313 0.1532 0.1564 0.2031 0.2039 0.2884 0.3210 0.3486 0.3601 0.3623 0.3820 0.3900 0.3959 0.4153 0.4238 0.4388 0.4955 0.4987 0.5049 0.5135 0.5243 0.5326 0.5395 0.5480 0.5506 0.5853 0.6016 0.6427 0.7146 0.7331 0.7409 0.7523 0.7785 0.7825 0.7957 0.8150 0.8191 0.8206 0.8259 0.8436 0.8735 0.9043 0.9225 0.9338 0.9416 0.9557 0.9656 0.9721 0.9747 0.9809 0.9998 1.0119 1.0555 1.0951 1.1066 1.1105 1.1188 1.1333 1.1359 1.1515 1.1528 1.1571 1.1800 1.1884 1.2229 1.2366 1.2404 1.2531 1.2753 1.3461 1.3728 1.3875 1.3988 1.4138 1.4391 1.4443 1.4523 1.4574 1.4616 1.4924 1.4937 1.5058 1.5410 1.5601 1.5663 1.5761 1.5910 1.6098 1.6370 1.6442 1.6506 1.6586 1.6974 1.7080 1.7193 1.7218 1.7380 1.7436 1.8014 1.8461 1.8472 1.8643 1.8686 1.8749 1.8925 1.9074 1.9101 1.9234 1.9275 1.9447 1.9559 1.9617 2.0039 2.0235 2.0390 2.0438 2.0767 2.0826 2.0978 2.1153 2.1321 2.1403 2.1418 2.1489 2.1548 2.1646 2.1889 2.1991 2.2054 2.2159 2.2295 2.2471 2.2852 2.2902 2.3095 2.3622 2.3710 2.3899 2.4052 2.4408 2.4596 2.4667 2.4795 2.4896 2.4942 2.5025 2.5145 2.5188 2.5207 2.5248 2.5340 2.5554 2.6017 2.6061 2.6179 2.6265 2.6339 2.6440 2.6473 2.6519 2.6621 2.6651 2.6748 2.6861 2.6975 2.7006 2.7199 2.7295 2.7718 2.7810 2.7880 3.0037 3.0309 3.1353 3.1383 3.1573 3.4020 3.7050 3.7286 4.1605 4.1680 4.2057 4.3505 4.4257 4.4368 4.5827 4.6290 4.6532 4.6672 4.6817 4.7992 4.8570 4.8838 5.3591 5.6977 5.7808 5.8834 5.8904 5.9043 5.9661 6.1471 6.2925 6.3387 6.3463 6.5071 6.5666 6.6849 6.7875 6.8025 7.1322 7.1517 the Fermi energy is 2.4510 ev ! total energy = -4875.91777239 Ry Harris-Foulkes estimate = -4875.91777240 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70560.75533847 Ry hartree contribution = 35819.66040997 Ry xc contribution = -2022.05190355 Ry ewald contribution = 31889.53509716 Ry Dispersion Correction = -2.24449831 Ry smearing contrib. (-TS) = -0.06153919 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell convergence has been achieved in 51 iterations negative rho (up, down): 6.355E-04 4.976E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003842 0.00042331 0.00772659 atom 2 type 1 force = -0.00029028 -0.00000044 0.00779774 atom 3 type 1 force = -0.00019412 0.00011804 0.00617354 atom 4 type 1 force = 0.00004868 0.00009085 0.00734426 atom 5 type 1 force = -0.00118675 0.00393945 -0.01307830 atom 6 type 1 force = -0.00256110 0.00166963 -0.01267310 atom 7 type 1 force = 0.00278391 0.00106131 -0.00173999 atom 8 type 1 force = 0.00114080 -0.00118976 0.00302668 atom 9 type 1 force = 0.00023519 0.00001412 0.00332952 atom 10 type 1 force = 0.00222729 -0.00319298 0.00174119 atom 11 type 1 force = -0.00177217 0.00093745 -0.00140857 atom 12 type 1 force = 0.00201214 0.00105172 -0.00056569 atom 13 type 1 force = -0.00002904 -0.00019816 0.00784447 atom 14 type 1 force = 0.00029283 -0.00002033 0.00788144 atom 15 type 1 force = -0.00011798 0.00004671 0.00645628 atom 16 type 1 force = 0.00005558 0.00008836 0.00636463 atom 17 type 1 force = -0.00087264 0.00155074 -0.01255585 atom 18 type 1 force = -0.00028337 0.00288033 -0.01164727 atom 19 type 1 force = -0.00091525 0.00026238 -0.00312740 atom 20 type 1 force = -0.00021286 -0.00259302 -0.00148147 atom 21 type 1 force = -0.00213751 -0.00140710 0.00193264 atom 22 type 1 force = -0.00241528 0.00194455 -0.00045370 atom 23 type 1 force = 0.00285267 -0.00089399 -0.00053676 atom 24 type 1 force = 0.00157890 -0.00430870 0.00085521 atom 25 type 1 force = -0.00005769 -0.00016274 0.00782981 atom 26 type 1 force = 0.00033612 0.00001339 0.00775762 atom 27 type 1 force = 0.00010723 0.00025589 0.00624322 atom 28 type 1 force = -0.00007812 0.00009099 0.00645703 atom 29 type 1 force = -0.00076441 0.00219117 -0.01234692 atom 30 type 1 force = 0.00045925 0.00172581 -0.01258132 atom 31 type 1 force = -0.00059480 0.00190555 0.00081004 atom 32 type 1 force = -0.00102664 -0.00122285 -0.00368881 atom 33 type 1 force = 0.00225743 -0.00120022 0.00039688 atom 34 type 1 force = 0.00274425 -0.00233642 -0.00016671 atom 35 type 1 force = 0.00445857 0.00257542 -0.00706704 atom 36 type 1 force = 0.00061171 -0.00062092 0.00062952 atom 37 type 1 force = -0.00003035 0.00032941 0.00784275 atom 38 type 1 force = -0.00022604 -0.00004965 0.00778172 atom 39 type 1 force = 0.00000724 0.00003318 0.00633534 atom 40 type 1 force = -0.00013371 0.00005528 0.00651457 atom 41 type 1 force = 0.00010368 0.00291423 -0.01112500 atom 42 type 1 force = -0.00036444 0.00239632 -0.01188008 atom 43 type 1 force = -0.00118787 0.00327453 -0.00354165 atom 44 type 1 force = -0.00039863 -0.00093062 -0.00332942 atom 45 type 1 force = 0.00141557 0.00166267 0.00085043 atom 46 type 1 force = -0.00167807 -0.00239610 0.00181381 atom 47 type 1 force = -0.00116603 -0.00145464 0.00031202 atom 48 type 1 force = -0.00060199 -0.00048016 -0.00239976 atom 49 type 2 force = -0.01662390 -0.00643674 -0.01156431 atom 50 type 2 force = -0.00183948 -0.00563117 -0.00442203 atom 51 type 3 force = 0.00394874 0.00046916 0.01136411 atom 52 type 3 force = 0.00300865 0.00138177 0.00250289 atom 53 type 3 force = -0.00247010 -0.00229966 -0.00003701 atom 54 type 3 force = 0.00958259 0.00167266 -0.00049778 Total force = 0.033048 Total SCF correction = 0.000071 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.355E-04 4.976E-04 total stress (Ry/bohr**3) (kbar) P= -29.03 -0.00025622 0.00000207 0.00000340 -37.69 0.30 0.50 0.00000207 -0.00025594 -0.00002340 0.30 -37.65 -3.44 0.00000340 -0.00002340 -0.00007978 0.50 -3.44 -11.74 number of scf cycles = 34 number of bfgs steps = 33 energy old = -4875.9159494762 Ry energy new = -4875.9177723948 Ry CASE: energy _new < energy _old new trust radius = 0.1930163437 bohr new conv_thr = 0.0000000017 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.743024609 3.533760356 5.210394125 Ni 3.505200965 1.784466270 5.204701397 Ni 3.493815426 3.548086571 6.926147422 Ni 1.757338003 1.809539575 6.941135572 Ni 1.724117782 3.574601591 8.604642178 Ni 3.466284179 1.797770254 8.761630356 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.757323929 7.056717380 5.221672291 Ni 3.509523692 5.307893810 5.211231191 Ni 3.505827311 7.108637240 6.942985118 Ni 1.758396422 5.313743261 6.915883917 Ni 1.701761278 7.074078292 8.612192313 Ni 3.494193698 5.356640197 8.594537835 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.271267991 3.534072174 5.208063390 Ni 7.024426719 1.782945201 5.218668356 Ni 7.018049594 3.557996057 6.910145562 Ni 5.232395268 1.801404055 6.939054421 Ni 5.271490625 3.595083760 8.561153882 Ni 7.005615251 1.817247693 8.607152636 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.265340293 7.053939672 5.212571848 Ni 7.027539021 5.304074376 5.210559351 Ni 7.014543139 7.070524377 6.913141736 Ni 5.258883054 5.326830509 6.903123512 Ni 5.279935425 7.076538850 8.612361209 Ni 7.019566179 5.316989454 8.613385843 N 3.774879175 2.251237083 10.742187918 N 2.738344728 3.045892253 11.383308616 H 4.632280988 2.826043724 10.685367622 H 3.995870880 1.372796497 11.235768202 H 2.886820782 3.051727872 12.406338053 H 1.844407273 2.565561540 11.178734294 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001059 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001059 negative rho (up, down): 6.504E-04 5.259E-04 total cpu time spent up to now is 19626.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 8.861E-04 7.458E-04 total cpu time spent up to now is 19649.9 secs total energy = -4875.91818626 Ry Harris-Foulkes estimate = -4875.91963199 Ry estimated scf accuracy < 0.00778258 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 8.0 negative rho (up, down): 8.541E-04 7.365E-04 total cpu time spent up to now is 19664.2 secs total energy = -4875.90126310 Ry Harris-Foulkes estimate = -4875.93667800 Ry estimated scf accuracy < 3.75130292 Ry total magnetization = 29.81 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 9.1 negative rho (up, down): 8.702E-04 7.526E-04 total cpu time spent up to now is 19679.7 secs total energy = -4875.91670581 Ry Harris-Foulkes estimate = -4875.92127035 Ry estimated scf accuracy < 0.25650413 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 1.2 negative rho (up, down): 8.815E-04 7.612E-04 total cpu time spent up to now is 19687.1 secs total energy = -4875.91859766 Ry Harris-Foulkes estimate = -4875.91958103 Ry estimated scf accuracy < 0.02701949 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 1.0 negative rho (up, down): 7.450E-04 6.129E-04 total cpu time spent up to now is 19694.4 secs total energy = -4875.91889405 Ry Harris-Foulkes estimate = -4875.91942597 Ry estimated scf accuracy < 0.00959212 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 2.0 negative rho (up, down): 6.898E-04 5.548E-04 total cpu time spent up to now is 19702.2 secs total energy = -4875.91863502 Ry Harris-Foulkes estimate = -4875.91986111 Ry estimated scf accuracy < 0.02252350 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 1.0 negative rho (up, down): 6.774E-04 5.406E-04 total cpu time spent up to now is 19709.3 secs total energy = -4875.91922168 Ry Harris-Foulkes estimate = -4875.91937397 Ry estimated scf accuracy < 0.00220303 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 1.0 negative rho (up, down): 6.613E-04 5.243E-04 total cpu time spent up to now is 19716.4 secs total energy = -4875.91932645 Ry Harris-Foulkes estimate = -4875.91937958 Ry estimated scf accuracy < 0.00136223 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 1.8 negative rho (up, down): 6.540E-04 5.171E-04 total cpu time spent up to now is 19724.2 secs total energy = -4875.91932751 Ry Harris-Foulkes estimate = -4875.91944750 Ry estimated scf accuracy < 0.00225895 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 1.0 negative rho (up, down): 6.489E-04 5.109E-04 total cpu time spent up to now is 19731.7 secs total energy = -4875.91938436 Ry Harris-Foulkes estimate = -4875.91940938 Ry estimated scf accuracy < 0.00027314 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 1.1 negative rho (up, down): 6.449E-04 5.073E-04 total cpu time spent up to now is 19738.9 secs total energy = -4875.91939118 Ry Harris-Foulkes estimate = -4875.91942011 Ry estimated scf accuracy < 0.00052675 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 2.0 negative rho (up, down): 6.422E-04 5.044E-04 total cpu time spent up to now is 19746.8 secs total energy = -4875.91937001 Ry Harris-Foulkes estimate = -4875.91944491 Ry estimated scf accuracy < 0.00687652 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.029E-04 total cpu time spent up to now is 19754.0 secs total energy = -4875.91940629 Ry Harris-Foulkes estimate = -4875.91942052 Ry estimated scf accuracy < 0.00096099 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.391E-04 5.015E-04 total cpu time spent up to now is 19761.3 secs total energy = -4875.91941295 Ry Harris-Foulkes estimate = -4875.91942007 Ry estimated scf accuracy < 0.00010638 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 5.003E-04 total cpu time spent up to now is 19768.5 secs total energy = -4875.91940078 Ry Harris-Foulkes estimate = -4875.91943461 Ry estimated scf accuracy < 0.00165842 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 1.0 negative rho (up, down): 6.373E-04 4.997E-04 total cpu time spent up to now is 19775.6 secs total energy = -4875.91941551 Ry Harris-Foulkes estimate = -4875.91942039 Ry estimated scf accuracy < 0.00010034 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 1.0 negative rho (up, down): 6.367E-04 4.992E-04 total cpu time spent up to now is 19782.8 secs total energy = -4875.91941779 Ry Harris-Foulkes estimate = -4875.91941921 Ry estimated scf accuracy < 0.00002613 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-09, avg # of iterations = 1.0 negative rho (up, down): 6.364E-04 4.989E-04 total cpu time spent up to now is 19790.0 secs total energy = -4875.91941838 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00001977 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.00E-09, avg # of iterations = 2.0 negative rho (up, down): 6.362E-04 4.988E-04 total cpu time spent up to now is 19798.0 secs total energy = -4875.91941858 Ry Harris-Foulkes estimate = -4875.91941967 Ry estimated scf accuracy < 0.00001935 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 6.360E-04 4.986E-04 total cpu time spent up to now is 19805.1 secs total energy = -4875.91941914 Ry Harris-Foulkes estimate = -4875.91941944 Ry estimated scf accuracy < 0.00000470 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.52E-10, avg # of iterations = 1.6 negative rho (up, down): 6.357E-04 4.983E-04 total cpu time spent up to now is 19812.7 secs total energy = -4875.91941919 Ry Harris-Foulkes estimate = -4875.91941955 Ry estimated scf accuracy < 0.00000517 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.356E-04 4.981E-04 total cpu time spent up to now is 19819.9 secs total energy = -4875.91941922 Ry Harris-Foulkes estimate = -4875.91941956 Ry estimated scf accuracy < 0.00000988 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.980E-04 total cpu time spent up to now is 19827.0 secs total energy = -4875.91941936 Ry Harris-Foulkes estimate = -4875.91941947 Ry estimated scf accuracy < 0.00000548 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.354E-04 4.979E-04 total cpu time spent up to now is 19834.1 secs total energy = -4875.91941928 Ry Harris-Foulkes estimate = -4875.91941960 Ry estimated scf accuracy < 0.00002564 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.354E-04 4.978E-04 total cpu time spent up to now is 19841.2 secs total energy = -4875.91941938 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000261 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-10, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.977E-04 total cpu time spent up to now is 19848.4 secs total energy = -4875.91941934 Ry Harris-Foulkes estimate = -4875.91941957 Ry estimated scf accuracy < 0.00001141 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-10, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.977E-04 total cpu time spent up to now is 19855.6 secs total energy = -4875.91941945 Ry Harris-Foulkes estimate = -4875.91941948 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.976E-04 total cpu time spent up to now is 19862.8 secs total energy = -4875.91941946 Ry Harris-Foulkes estimate = -4875.91941948 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.976E-04 total cpu time spent up to now is 19870.1 secs total energy = -4875.91941946 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000067 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.976E-04 total cpu time spent up to now is 19877.2 secs total energy = -4875.91941946 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.976E-04 total cpu time spent up to now is 19884.4 secs total energy = -4875.91941947 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.976E-04 total cpu time spent up to now is 19891.5 secs total energy = -4875.91941947 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19898.6 secs total energy = -4875.91941945 Ry Harris-Foulkes estimate = -4875.91941952 Ry estimated scf accuracy < 0.00000347 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19905.8 secs total energy = -4875.91941948 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19913.0 secs total energy = -4875.91941948 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19920.1 secs total energy = -4875.91941948 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19927.3 secs total energy = -4875.91941948 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19934.4 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19941.6 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19948.8 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19956.0 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19963.2 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19970.3 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19977.5 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19984.6 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19991.7 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 19998.9 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 20006.1 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 20013.3 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 20020.5 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 8.9E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 20027.8 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941949 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 20034.9 secs total energy = -4875.91941949 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 20042.0 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 8.2E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20049.3 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 20056.5 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20063.6 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 20070.8 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20077.9 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20085.1 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20092.2 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 6.7E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20099.3 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 6.2E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20106.5 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 4.1E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20113.6 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20120.8 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20127.9 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 4.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20135.0 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 8.6E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20142.2 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 4.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20149.4 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 9.5E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20156.6 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20163.7 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20170.8 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 20177.9 secs total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7156 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6516 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6542 constr: 0.0000 atom: 5 charge: 7.3420 magn: 0.6130 constr: 0.0000 atom: 6 charge: 7.3419 magn: 0.6214 constr: 0.0000 atom: 7 charge: 7.3309 magn: 0.6091 constr: 0.0000 atom: 8 charge: 7.3285 magn: 0.6177 constr: 0.0000 atom: 9 charge: 7.2715 magn: 0.6380 constr: 0.0000 atom: 10 charge: 7.2868 magn: 0.6265 constr: 0.0000 atom: 11 charge: 7.0664 magn: 0.6838 constr: 0.0000 atom: 12 charge: 7.2057 magn: 0.5870 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7174 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7166 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6514 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6452 constr: 0.0000 atom: 17 charge: 7.3420 magn: 0.6187 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6089 constr: 0.0000 atom: 19 charge: 7.3358 magn: 0.6153 constr: 0.0000 atom: 20 charge: 7.3286 magn: 0.6180 constr: 0.0000 atom: 21 charge: 7.2984 magn: 0.6248 constr: 0.0000 atom: 22 charge: 7.2806 magn: 0.6277 constr: 0.0000 atom: 23 charge: 7.2611 magn: 0.7044 constr: 0.0000 atom: 24 charge: 7.2325 magn: 0.6881 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7210 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7175 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6509 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6461 constr: 0.0000 atom: 29 charge: 7.3422 magn: 0.6132 constr: 0.0000 atom: 30 charge: 7.3418 magn: 0.6221 constr: 0.0000 atom: 31 charge: 7.3319 magn: 0.6065 constr: 0.0000 atom: 32 charge: 7.3339 magn: 0.6229 constr: 0.0000 atom: 33 charge: 7.2909 magn: 0.6345 constr: 0.0000 atom: 34 charge: 7.3116 magn: 0.6399 constr: 0.0000 atom: 35 charge: 7.2564 magn: 0.6642 constr: 0.0000 atom: 36 charge: 7.2849 magn: 0.6844 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7189 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6505 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6448 constr: 0.0000 atom: 41 charge: 7.3417 magn: 0.6143 constr: 0.0000 atom: 42 charge: 7.3421 magn: 0.6120 constr: 0.0000 atom: 43 charge: 7.3351 magn: 0.6107 constr: 0.0000 atom: 44 charge: 7.3321 magn: 0.6214 constr: 0.0000 atom: 45 charge: 7.3062 magn: 0.6325 constr: 0.0000 atom: 46 charge: 7.2967 magn: 0.6311 constr: 0.0000 atom: 47 charge: 7.2685 magn: 0.6990 constr: 0.0000 atom: 48 charge: 7.2835 magn: 0.7022 constr: 0.0000 atom: 49 charge: 0.3514 magn: -0.0003 constr: 0.0000 atom: 50 charge: 0.4498 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.0271 magn: -0.0010 constr: 0.0000 atom: 52 charge: 0.0823 magn: 0.0002 constr: 0.0000 atom: 53 charge: 0.1516 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.5216 magn: -0.0008 constr: 0.0000 total cpu time spent up to now is 20185.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5990 -13.5386 -7.3411 -7.0718 -6.5388 -6.0218 -5.5536 -4.2323 -3.7050 -3.7001 -3.6894 -3.6796 -3.0195 -2.9433 -2.9368 -2.9294 -2.8571 -2.5812 -2.4449 -2.4400 -2.4238 -2.4204 -2.2440 -2.2243 -2.2210 -2.1659 -2.1652 -2.1606 -2.1223 -2.1219 -2.0348 -2.0304 -2.0237 -1.9485 -1.7774 -1.7702 -1.7603 -1.7253 -1.7252 -1.5410 -1.4981 -1.4976 -1.4938 -1.4245 -1.3826 -1.3773 -1.3687 -1.3559 -1.3544 -1.3461 -1.2401 -1.2365 -1.2249 -1.2165 -1.2068 -1.1961 -1.0280 -0.9450 -0.9405 -0.9377 -0.9364 -0.9324 -0.9246 -0.9199 -0.9190 -0.8021 -0.7955 -0.7924 -0.7861 -0.7832 -0.7790 -0.7762 -0.7724 -0.7652 -0.7589 -0.7090 -0.7071 -0.7034 -0.6961 -0.6845 -0.6795 -0.6679 -0.6385 -0.6300 -0.5888 -0.5886 -0.5867 -0.5850 -0.5067 -0.4182 -0.4120 -0.4037 -0.3864 -0.3581 -0.3519 -0.3431 -0.3391 -0.2301 -0.2244 -0.2202 -0.2127 -0.1949 -0.1621 -0.1487 -0.1423 -0.1345 -0.0779 -0.0692 -0.0661 -0.0590 -0.0569 -0.0519 -0.0419 -0.0389 0.0047 0.0162 0.0300 0.0362 0.0452 0.0627 0.0746 0.0853 0.0894 0.1550 0.1676 0.1747 0.1769 0.1830 0.1918 0.1991 0.2204 0.3243 0.3269 0.3317 0.3509 0.3670 0.3693 0.5000 0.5184 0.5294 0.5425 0.5466 0.6060 0.6213 0.6221 0.6227 0.6232 0.6446 0.6630 0.6795 0.6838 0.6978 0.7116 0.7150 0.7192 0.7225 0.7407 0.7522 0.7928 0.8037 0.8191 0.8347 0.8376 0.8482 0.8755 0.8982 0.9039 0.9069 0.9146 0.9265 0.9310 0.9329 0.9395 0.9442 0.9705 0.9832 0.9967 1.0106 1.0232 1.0273 1.0286 1.0392 1.0446 1.0529 1.0900 1.1104 1.1174 1.1243 1.1401 1.1430 1.1496 1.1546 1.1652 1.1904 1.1928 1.1961 1.2055 1.2482 1.2986 1.3036 1.3102 1.3457 1.3523 1.3625 1.3640 1.3674 1.3726 1.3753 1.3780 1.3791 1.3891 1.4818 1.5279 1.5343 1.5365 1.5493 1.5614 1.5672 1.5742 1.5891 1.6261 1.6412 1.6761 1.6808 1.7036 1.7111 1.7142 1.7170 1.7302 1.7330 1.7374 1.7687 1.7715 1.7883 1.8007 1.8091 1.8606 1.8669 1.8702 1.8790 1.8848 1.8871 1.8911 1.8977 1.9005 1.9036 1.9193 1.9882 1.9923 2.0030 2.0038 2.0104 2.0116 2.0164 2.0178 2.0419 2.0431 2.0855 2.2778 2.2804 2.6107 2.6193 2.6297 2.6406 2.6569 2.6932 2.7108 2.7678 3.2204 3.2528 3.2592 3.2738 3.3435 3.4035 3.4281 3.4320 3.4416 3.7344 3.7475 3.7714 3.9451 4.3505 4.9960 5.3054 5.3155 5.3203 5.3384 5.3857 5.6041 5.9816 6.5213 6.5599 6.6797 6.8744 6.8872 6.9662 7.0045 7.0051 7.0094 7.0556 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5990 -13.5387 -7.3429 -7.0711 -6.1966 -5.9967 -5.2312 -5.1536 -4.2806 -3.9287 -3.4440 -3.4408 -3.1088 -2.8669 -2.8201 -2.8095 -2.8000 -2.6741 -2.5549 -2.5464 -2.4976 -2.4606 -2.2630 -2.2492 -2.2058 -2.1249 -2.0978 -2.0419 -2.0345 -1.9375 -1.9189 -1.9072 -1.8882 -1.8543 -1.7129 -1.6638 -1.6437 -1.6223 -1.6118 -1.5857 -1.5680 -1.5634 -1.5438 -1.4560 -1.4291 -1.3694 -1.3398 -1.3354 -1.3286 -1.3207 -1.3108 -1.2904 -1.2734 -1.2314 -1.2249 -1.2107 -1.1852 -1.1747 -1.1488 -1.1344 -1.1307 -1.1178 -1.0663 -1.0535 -1.0408 -0.9621 -0.8800 -0.8748 -0.8090 -0.8019 -0.7722 -0.7593 -0.7567 -0.7509 -0.7446 -0.7390 -0.7351 -0.7256 -0.6789 -0.6468 -0.5712 -0.5532 -0.5258 -0.5165 -0.4966 -0.4766 -0.4571 -0.4500 -0.3922 -0.3826 -0.3610 -0.3565 -0.3501 -0.3462 -0.3205 -0.3161 -0.2979 -0.2839 -0.2471 -0.2101 -0.2083 -0.1446 -0.1047 -0.1009 -0.0761 -0.0733 -0.0702 -0.0611 -0.0537 -0.0449 -0.0354 -0.0256 0.0086 0.0180 0.0546 0.0643 0.0728 0.0928 0.0991 0.1228 0.1388 0.1490 0.1542 0.1630 0.1656 0.1715 0.2026 0.2145 0.2635 0.2754 0.2900 0.2947 0.3019 0.3085 0.3153 0.3226 0.3441 0.3557 0.3724 0.4600 0.4682 0.4859 0.4945 0.5131 0.5181 0.5219 0.5292 0.5347 0.5446 0.5609 0.5656 0.5720 0.6050 0.6081 0.6655 0.7247 0.7302 0.7501 0.7597 0.7610 0.7752 0.7777 0.7867 0.7901 0.7963 0.8041 0.8168 0.8351 0.9137 0.9234 0.9340 0.9377 0.9724 0.9833 0.9927 1.0033 1.0464 1.0608 1.0707 1.0732 1.0850 1.1085 1.1388 1.1529 1.1571 1.1767 1.1833 1.2052 1.2403 1.2506 1.2743 1.2813 1.2897 1.3000 1.3126 1.3168 1.3280 1.3393 1.3451 1.3532 1.3712 1.3851 1.4078 1.4125 1.4150 1.4247 1.4289 1.4386 1.4535 1.5064 1.5121 1.5242 1.5282 1.5387 1.5424 1.5476 1.5521 1.5822 1.5999 1.6037 1.6283 1.6331 1.6355 1.6429 1.6752 1.6984 1.7026 1.7068 1.7104 1.7130 1.7278 1.7318 1.7379 1.7495 1.7562 1.7608 1.7699 1.7899 1.7957 1.8099 1.8145 1.8221 1.8259 1.8305 1.8383 1.8573 1.8598 1.8883 1.8957 1.9029 1.9053 1.9217 1.9404 1.9903 2.0132 2.0200 2.0436 2.0540 2.1160 2.2923 2.2976 2.3400 2.3442 2.4921 2.4985 2.5444 2.5703 2.5833 2.7510 2.9748 3.5181 3.5657 3.7193 3.7557 3.7934 3.8633 4.0494 4.1978 4.7364 4.8244 4.9369 5.0990 5.1065 5.1426 5.2867 5.3574 5.4322 5.6468 5.7756 6.1544 6.2106 6.3329 6.6794 6.8048 6.8609 6.9416 7.0317 7.1460 7.2837 7.3623 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5989 -13.5394 -7.3434 -7.0737 -6.0165 -5.8146 -4.9161 -4.8454 -4.8402 -4.0250 -4.0177 -3.9724 -3.6605 -3.3389 -3.0002 -2.9360 -2.6788 -2.5290 -2.3347 -2.2863 -2.2739 -2.0467 -2.0226 -2.0173 -2.0092 -1.9667 -1.9402 -1.9126 -1.8772 -1.8635 -1.8491 -1.8332 -1.8033 -1.7627 -1.6269 -1.6247 -1.6003 -1.5915 -1.5614 -1.5594 -1.5410 -1.4755 -1.4696 -1.4644 -1.4512 -1.4473 -1.4235 -1.4126 -1.3904 -1.3870 -1.3773 -1.3592 -1.3283 -1.3269 -1.3214 -1.3163 -1.2721 -1.2445 -1.2386 -1.2154 -1.1649 -1.1601 -1.0302 -1.0285 -1.0010 -0.9876 -0.9744 -0.9093 -0.9011 -0.8624 -0.8515 -0.8377 -0.7917 -0.7817 -0.7726 -0.7523 -0.7254 -0.7094 -0.6424 -0.5759 -0.5592 -0.5577 -0.5528 -0.5473 -0.5356 -0.5218 -0.4738 -0.4643 -0.4520 -0.4503 -0.4447 -0.3906 -0.3693 -0.3683 -0.2677 -0.2374 -0.2353 -0.1768 -0.1553 -0.1464 -0.1355 -0.1046 -0.0977 -0.0926 -0.0741 -0.0646 -0.0578 -0.0376 -0.0232 -0.0056 0.0002 0.0048 0.0078 0.0142 0.0855 0.0930 0.1110 0.1199 0.1300 0.1452 0.1532 0.1562 0.1712 0.1795 0.1856 0.2097 0.2129 0.2223 0.2326 0.2499 0.2709 0.2790 0.2856 0.2938 0.3025 0.3343 0.3390 0.3438 0.3509 0.3578 0.4258 0.4514 0.4687 0.4834 0.4874 0.5101 0.5126 0.5381 0.5568 0.5687 0.5799 0.5809 0.5857 0.5921 0.5994 0.6157 0.6346 0.6780 0.7265 0.7361 0.7797 0.7843 0.7879 0.8059 0.8150 0.8188 0.8223 0.8276 0.8368 0.8435 0.8484 0.8901 0.9163 0.9276 0.9434 0.9508 0.9883 1.0010 1.0095 1.0118 1.0217 1.0858 1.0907 1.0932 1.1092 1.1239 1.1435 1.1759 1.1851 1.1868 1.2206 1.2310 1.2316 1.2349 1.2496 1.2538 1.2565 1.2591 1.2870 1.3037 1.3157 1.3450 1.3573 1.4042 1.4088 1.4175 1.4231 1.4291 1.4311 1.4627 1.4716 1.4830 1.4854 1.4888 1.5058 1.5168 1.5241 1.5366 1.5529 1.5582 1.5917 1.6131 1.6370 1.6512 1.6687 1.6723 1.7163 1.7367 1.7416 1.7561 1.7644 1.7767 1.7782 1.7824 1.7975 1.8071 1.8085 1.8142 1.8198 1.8272 1.8431 1.8612 1.8765 1.8795 1.8886 1.8950 1.8972 1.8987 1.9082 1.9121 1.9153 1.9180 1.9269 1.9295 1.9342 1.9627 1.9963 2.0015 2.0114 2.0618 2.4961 2.5535 2.6074 2.6105 2.7166 3.0505 3.2726 3.2948 3.7073 3.7200 3.9249 4.0185 4.0364 4.0530 4.3020 4.3265 4.4008 4.4149 4.4430 4.5907 4.5947 4.6455 5.2857 5.4759 5.6106 5.6433 5.6672 5.6764 5.7569 6.0289 6.0803 6.0837 6.2439 6.4518 6.5088 6.5874 6.6487 6.6988 6.9361 6.9685 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5990 -13.5394 -7.3417 -7.0745 -6.1936 -5.9877 -5.2328 -5.1551 -4.2836 -3.9313 -3.4441 -3.4386 -3.1189 -2.8539 -2.8228 -2.8071 -2.7982 -2.6788 -2.5542 -2.5462 -2.5007 -2.4497 -2.2625 -2.2506 -2.2034 -2.1229 -2.1013 -2.0440 -2.0389 -1.9389 -1.9168 -1.9067 -1.8922 -1.8462 -1.7102 -1.6643 -1.6437 -1.6222 -1.6112 -1.5840 -1.5743 -1.5638 -1.5420 -1.4546 -1.4328 -1.3698 -1.3357 -1.3338 -1.3302 -1.3237 -1.3083 -1.2894 -1.2733 -1.2332 -1.2252 -1.2115 -1.1862 -1.1723 -1.1499 -1.1376 -1.1309 -1.1186 -1.0678 -1.0533 -1.0409 -0.9621 -0.8823 -0.8720 -0.8065 -0.8021 -0.7780 -0.7631 -0.7572 -0.7507 -0.7439 -0.7379 -0.7340 -0.7239 -0.6839 -0.6357 -0.5702 -0.5539 -0.5274 -0.5180 -0.4965 -0.4772 -0.4563 -0.4505 -0.3925 -0.3822 -0.3578 -0.3557 -0.3518 -0.3453 -0.3235 -0.3162 -0.2993 -0.2847 -0.2493 -0.2112 -0.2064 -0.1419 -0.1017 -0.0975 -0.0779 -0.0751 -0.0699 -0.0638 -0.0593 -0.0517 -0.0332 -0.0251 0.0090 0.0186 0.0525 0.0643 0.0738 0.0970 0.1001 0.1112 0.1442 0.1507 0.1604 0.1638 0.1661 0.1727 0.2004 0.2119 0.2620 0.2755 0.2897 0.2943 0.2990 0.3068 0.3172 0.3237 0.3430 0.3526 0.3729 0.4585 0.4721 0.4855 0.4933 0.5104 0.5151 0.5262 0.5327 0.5367 0.5409 0.5606 0.5685 0.5716 0.6021 0.6120 0.6687 0.7221 0.7374 0.7481 0.7566 0.7648 0.7761 0.7802 0.7851 0.7899 0.7949 0.8048 0.8101 0.8369 0.9113 0.9247 0.9345 0.9391 0.9712 0.9853 0.9886 1.0087 1.0509 1.0601 1.0717 1.0732 1.0851 1.1062 1.1378 1.1543 1.1566 1.1718 1.1878 1.2013 1.2399 1.2523 1.2731 1.2807 1.2908 1.2986 1.3149 1.3170 1.3282 1.3379 1.3449 1.3549 1.3646 1.3841 1.4081 1.4121 1.4153 1.4207 1.4299 1.4418 1.4528 1.5053 1.5122 1.5226 1.5284 1.5363 1.5440 1.5451 1.5523 1.5841 1.6011 1.6085 1.6285 1.6329 1.6357 1.6422 1.6742 1.6970 1.7017 1.7074 1.7096 1.7146 1.7279 1.7318 1.7394 1.7479 1.7557 1.7612 1.7735 1.7881 1.7963 1.8113 1.8139 1.8216 1.8253 1.8304 1.8386 1.8520 1.8598 1.8900 1.8975 1.9041 1.9052 1.9208 1.9383 1.9926 2.0127 2.0179 2.0443 2.0552 2.1163 2.2903 2.3005 2.3392 2.3442 2.4889 2.5011 2.5253 2.5786 2.5901 2.7523 2.9755 3.5297 3.5568 3.7256 3.7510 3.7881 3.8381 4.0505 4.2093 4.7553 4.8074 4.9439 5.0990 5.1077 5.1374 5.2232 5.3709 5.4661 5.6048 5.7987 6.1410 6.2119 6.3283 6.6632 6.8303 6.8729 6.8937 7.0384 7.1668 7.2992 7.3502 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5989 -13.5393 -7.3433 -7.0737 -6.0165 -5.8148 -4.9167 -4.8504 -4.8348 -4.0284 -4.0133 -3.9727 -3.6614 -3.3394 -3.0012 -2.9324 -2.6804 -2.5300 -2.3353 -2.2840 -2.2763 -2.0437 -2.0216 -2.0185 -2.0111 -1.9679 -1.9369 -1.9142 -1.8770 -1.8664 -1.8451 -1.8340 -1.8036 -1.7625 -1.6267 -1.6248 -1.6064 -1.5833 -1.5636 -1.5592 -1.5405 -1.4784 -1.4724 -1.4534 -1.4503 -1.4486 -1.4297 -1.4086 -1.3920 -1.3893 -1.3774 -1.3545 -1.3286 -1.3270 -1.3217 -1.3156 -1.2718 -1.2466 -1.2384 -1.2164 -1.1667 -1.1605 -1.0331 -1.0275 -1.0015 -0.9879 -0.9748 -0.9123 -0.8971 -0.8634 -0.8486 -0.8399 -0.7972 -0.7800 -0.7697 -0.7523 -0.7193 -0.7071 -0.6408 -0.5727 -0.5611 -0.5577 -0.5545 -0.5490 -0.5353 -0.5281 -0.4775 -0.4603 -0.4559 -0.4495 -0.4453 -0.3896 -0.3697 -0.3687 -0.2648 -0.2384 -0.2357 -0.1764 -0.1582 -0.1476 -0.1351 -0.1053 -0.0946 -0.0907 -0.0788 -0.0651 -0.0594 -0.0365 -0.0249 -0.0054 0.0005 0.0048 0.0120 0.0142 0.0907 0.0988 0.1039 0.1136 0.1295 0.1458 0.1534 0.1628 0.1700 0.1823 0.1917 0.2037 0.2105 0.2153 0.2280 0.2520 0.2695 0.2808 0.2828 0.2913 0.3210 0.3340 0.3393 0.3481 0.3509 0.3587 0.4244 0.4529 0.4672 0.4830 0.4860 0.5082 0.5171 0.5410 0.5575 0.5764 0.5793 0.5824 0.5849 0.5909 0.6003 0.6134 0.6313 0.6718 0.7181 0.7427 0.7661 0.7771 0.7847 0.8097 0.8141 0.8170 0.8266 0.8327 0.8420 0.8460 0.8696 0.8920 0.9165 0.9236 0.9293 0.9630 0.9859 0.9996 1.0037 1.0107 1.0319 1.0789 1.0982 1.1008 1.1071 1.1141 1.1401 1.1764 1.1814 1.1902 1.2170 1.2314 1.2327 1.2357 1.2461 1.2515 1.2559 1.2606 1.2920 1.3036 1.3070 1.3467 1.3552 1.4046 1.4106 1.4182 1.4226 1.4321 1.4393 1.4612 1.4781 1.4835 1.4851 1.4906 1.4977 1.5170 1.5247 1.5352 1.5402 1.5563 1.5911 1.6162 1.6426 1.6534 1.6670 1.6774 1.7157 1.7330 1.7405 1.7529 1.7645 1.7751 1.7804 1.7836 1.7996 1.8061 1.8078 1.8131 1.8209 1.8264 1.8408 1.8634 1.8768 1.8803 1.8880 1.8945 1.8979 1.8987 1.9068 1.9095 1.9148 1.9188 1.9288 1.9302 1.9344 1.9604 1.9974 2.0070 2.0109 2.0529 2.4894 2.5632 2.6015 2.6101 2.7262 3.0344 3.2689 3.2917 3.7126 3.7173 3.9160 4.0294 4.0508 4.0778 4.2977 4.3185 4.3809 4.4322 4.4487 4.5677 4.5927 4.6335 5.2803 5.5510 5.6167 5.6536 5.6658 5.6772 5.7724 6.0255 6.0814 6.0879 6.1957 6.4267 6.5196 6.5899 6.5966 6.6850 6.9512 6.9672 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5894 -13.5336 -7.3370 -7.0656 -6.5891 -6.0260 -5.5987 -4.2651 -3.7116 -3.7088 -3.6983 -3.6889 -2.9864 -2.9221 -2.9156 -2.9086 -2.8111 -2.4711 -2.1074 -2.1028 -2.0773 -2.0740 -1.9710 -1.9239 -1.9226 -1.9153 -1.9117 -1.9082 -1.8966 -1.8692 -1.8669 -1.8550 -1.8543 -1.8019 -1.3882 -1.3734 -1.2463 -1.2106 -1.1803 -1.1791 -1.1770 -1.1645 -1.1644 -1.0679 -1.0646 -1.0562 -1.0172 -0.8736 -0.8693 -0.8646 -0.8572 -0.8327 -0.7913 -0.7887 -0.7559 -0.7181 -0.6269 -0.5572 -0.5564 -0.5344 -0.5308 -0.4277 -0.3553 -0.3484 -0.3415 -0.3295 -0.2616 -0.2566 -0.2505 -0.2419 -0.2350 -0.2250 -0.2210 -0.2191 -0.2115 -0.2031 -0.1556 -0.1437 -0.1392 -0.1184 -0.1062 -0.1026 -0.0978 -0.0649 -0.0378 -0.0376 -0.0374 -0.0363 0.0882 0.0954 0.1056 0.1201 0.1221 0.1309 0.1333 0.1413 0.1434 0.2956 0.3006 0.3266 0.3300 0.3744 0.4019 0.4180 0.4246 0.4556 0.4650 0.4825 0.4939 0.5091 0.5160 0.5246 0.5328 0.5500 0.6062 0.6207 0.6295 0.6376 0.6430 0.6556 0.6982 0.7351 0.7403 0.7441 0.7504 0.7592 0.7653 0.7993 0.8015 0.8096 0.8293 0.9164 0.9367 0.9512 0.9675 0.9698 0.9730 0.9770 0.9889 1.0764 1.0781 1.1547 1.2021 1.2817 1.2903 1.2992 1.3136 1.3341 1.3349 1.3369 1.3376 1.3378 1.3387 1.3502 1.3847 1.3892 1.4010 1.4047 1.4052 1.4159 1.4200 1.4335 1.4613 1.4952 1.4990 1.5084 1.5127 1.5232 1.5265 1.5284 1.5641 1.5831 1.5994 1.6192 1.6231 1.6275 1.6379 1.6400 1.6468 1.6545 1.6796 1.6948 1.7043 1.7067 1.7405 1.7423 1.7528 1.7640 1.7692 1.7780 1.7831 1.7923 1.8065 1.8275 1.8393 1.8431 1.8485 1.8536 1.8990 1.9085 1.9385 1.9618 1.9632 1.9890 1.9931 2.0394 2.0786 2.0935 2.1020 2.1064 2.1095 2.1124 2.1152 2.1179 2.1238 2.1308 2.1532 2.1886 2.1913 2.2051 2.2468 2.2791 2.3150 2.3950 2.4390 2.4395 2.4607 2.4865 2.4901 2.4918 2.5032 2.5103 2.5148 2.5203 2.5242 2.5264 2.5344 2.5452 2.5475 2.5718 2.5722 2.6265 2.6363 2.6428 2.6491 2.6532 2.6541 2.6623 2.7498 2.7712 2.7724 2.7734 2.7920 2.7969 2.8033 2.8049 2.8057 2.8194 2.9336 2.9754 2.9897 3.0045 3.0964 3.1144 3.1844 3.1912 3.2003 3.2233 3.4227 3.6590 3.6696 3.6771 3.7373 3.8955 3.9040 3.9074 3.9192 4.1647 4.1787 4.1998 4.2865 4.3966 5.0000 5.3393 5.3463 5.5506 5.5819 5.6325 5.8233 5.9859 6.4970 6.6725 6.7711 6.9594 6.9727 7.0244 7.1067 7.1301 7.2008 7.2038 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5894 -13.5336 -7.3390 -7.0647 -6.2428 -6.0016 -5.2769 -5.1979 -4.3141 -3.9551 -3.4361 -3.4335 -3.1005 -2.7997 -2.7418 -2.7280 -2.7267 -2.5965 -2.4118 -2.3370 -2.3320 -2.2915 -1.9437 -1.9393 -1.9175 -1.8929 -1.8696 -1.7736 -1.7120 -1.6799 -1.6737 -1.6658 -1.5209 -1.5011 -1.3486 -1.2325 -1.2250 -1.2135 -1.2065 -1.1850 -1.1049 -1.0754 -1.0722 -1.0675 -1.0475 -1.0406 -0.9972 -0.8802 -0.8638 -0.8170 -0.8049 -0.7925 -0.7746 -0.7711 -0.7641 -0.7555 -0.7502 -0.7063 -0.6967 -0.6856 -0.6781 -0.6568 -0.6016 -0.5826 -0.4917 -0.4689 -0.3714 -0.3500 -0.3432 -0.3322 -0.3165 -0.2812 -0.2759 -0.2555 -0.2375 -0.2286 -0.2254 -0.2236 -0.1834 -0.1122 -0.0080 0.0130 0.0199 0.0423 0.0463 0.0489 0.0661 0.0835 0.1219 0.1337 0.1365 0.1540 0.1745 0.1759 0.1826 0.1856 0.2711 0.2767 0.3054 0.3317 0.4212 0.4402 0.4542 0.4565 0.4660 0.4778 0.4933 0.4955 0.5139 0.5181 0.5253 0.5315 0.5712 0.5928 0.6240 0.6335 0.6372 0.6418 0.6918 0.6959 0.7279 0.7304 0.7324 0.7408 0.7660 0.7894 0.7941 0.8089 0.8210 0.8391 0.9163 0.9257 0.9314 0.9547 0.9609 0.9671 0.9875 1.0071 1.0783 1.0812 1.0847 1.1213 1.1290 1.1338 1.1420 1.1470 1.1627 1.1687 1.1819 1.1874 1.2038 1.2171 1.2370 1.2492 1.2598 1.3274 1.3334 1.3463 1.3526 1.3595 1.3762 1.4009 1.4033 1.4082 1.4205 1.4329 1.4943 1.4972 1.5075 1.5306 1.5421 1.5484 1.5689 1.5728 1.6052 1.6107 1.6352 1.6854 1.6959 1.7015 1.7076 1.7269 1.7575 1.7772 1.7953 1.8033 1.8246 1.8312 1.8406 1.8596 1.8654 1.8954 1.9120 1.9398 1.9487 1.9846 1.9896 1.9904 2.0016 2.0261 2.0462 2.0498 2.0650 2.0898 2.0982 2.1152 2.1193 2.1326 2.1595 2.1637 2.1821 2.1843 2.1911 2.1982 2.2013 2.2036 2.2186 2.2405 2.2807 2.2979 2.3297 2.3353 2.3404 2.3463 2.3590 2.3736 2.3810 2.3902 2.3948 2.4054 2.4090 2.4231 2.4277 2.4348 2.4488 2.4659 2.4974 2.5028 2.5146 2.5360 2.5487 2.5613 2.5631 2.5726 2.5749 2.5875 2.5928 2.6163 2.6186 2.6542 2.6582 2.6624 2.6794 2.7236 2.7754 2.8018 2.8071 2.8512 2.9002 2.9067 2.9193 2.9309 2.9353 3.0297 3.0429 3.0538 3.1014 3.1434 3.2545 3.4385 3.7886 3.8467 3.9678 4.0962 4.1124 4.1496 4.3164 4.5747 4.9331 5.0107 5.0557 5.3527 5.4157 5.4351 5.4457 5.5423 5.5909 5.8181 6.0119 6.2079 6.3208 6.3420 6.8289 6.8940 6.9240 7.0078 7.1489 7.2548 7.3374 7.3774 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5893 -13.5343 -7.3395 -7.0675 -6.0209 -5.8580 -4.9573 -4.8839 -4.8786 -4.0420 -4.0353 -3.9828 -3.6727 -3.2884 -2.9490 -2.8863 -2.5561 -2.3764 -2.2011 -2.1162 -2.1036 -1.7243 -1.7044 -1.6992 -1.6925 -1.6783 -1.6329 -1.6171 -1.6143 -1.5886 -1.5778 -1.5217 -1.5019 -1.4711 -1.2159 -1.2121 -1.2032 -1.1934 -1.1762 -1.1714 -1.0875 -1.0829 -1.0542 -1.0213 -1.0138 -1.0101 -0.9913 -0.9810 -0.9616 -0.9509 -0.9395 -0.9157 -0.8471 -0.8443 -0.8145 -0.7939 -0.7799 -0.7602 -0.7540 -0.6877 -0.6428 -0.6362 -0.6294 -0.6196 -0.5901 -0.5876 -0.5360 -0.5069 -0.4508 -0.4351 -0.3201 -0.3124 -0.2956 -0.2794 -0.2743 -0.2351 -0.2283 -0.2240 -0.1765 -0.1512 -0.1196 -0.0806 -0.0768 -0.0638 -0.0102 -0.0023 0.0687 0.0693 0.1306 0.1352 0.1570 0.1628 0.2074 0.2081 0.2927 0.3270 0.3574 0.3616 0.3660 0.3865 0.3951 0.3979 0.4198 0.4240 0.4430 0.5027 0.5072 0.5121 0.5181 0.5289 0.5371 0.5445 0.5466 0.5572 0.5840 0.6119 0.6450 0.7241 0.7398 0.7441 0.7543 0.7746 0.7905 0.8002 0.8112 0.8229 0.8324 0.8366 0.8529 0.8673 0.9097 0.9169 0.9448 0.9473 0.9543 0.9682 0.9773 0.9794 0.9833 0.9979 1.0254 1.0740 1.1001 1.1117 1.1225 1.1257 1.1350 1.1436 1.1510 1.1568 1.1586 1.1841 1.1934 1.2336 1.2409 1.2491 1.2512 1.2810 1.3594 1.3735 1.3992 1.4050 1.4341 1.4381 1.4443 1.4542 1.4600 1.4682 1.4898 1.4979 1.4996 1.5567 1.5640 1.5753 1.5795 1.5945 1.6123 1.6445 1.6533 1.6555 1.6580 1.7001 1.7131 1.7179 1.7328 1.7464 1.7486 1.8132 1.8513 1.8578 1.8630 1.8748 1.8839 1.9060 1.9126 1.9143 1.9261 1.9329 1.9392 1.9605 1.9714 2.0076 2.0282 2.0426 2.0489 2.0740 2.0875 2.0956 2.1255 2.1399 2.1460 2.1493 2.1555 2.1637 2.1810 2.1914 2.1984 2.2049 2.2268 2.2340 2.2532 2.2915 2.2941 2.3139 2.3604 2.3769 2.3949 2.4173 2.4438 2.4672 2.4696 2.4815 2.4925 2.4991 2.5076 2.5215 2.5237 2.5252 2.5312 2.5389 2.5614 2.6006 2.6111 2.6242 2.6326 2.6411 2.6492 2.6503 2.6588 2.6655 2.6696 2.6807 2.6889 2.6995 2.7077 2.7242 2.7332 2.7752 2.7857 2.8012 3.0135 3.0307 3.1306 3.1458 3.1571 3.4227 3.7146 3.7360 4.1596 4.1759 4.2176 4.3088 4.4273 4.4416 4.5868 4.6421 4.6567 4.6671 4.6941 4.8352 4.8573 4.8721 5.3499 5.6124 5.7653 5.8769 5.9056 5.9139 5.9583 6.1350 6.3284 6.3457 6.3527 6.4881 6.6313 6.6837 6.7942 6.8444 7.1224 7.1570 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5893 -13.5343 -7.3377 -7.0683 -6.2404 -5.9912 -5.2785 -5.1995 -4.3173 -3.9579 -3.4367 -3.4307 -3.1109 -2.7847 -2.7436 -2.7280 -2.7237 -2.6036 -2.4077 -2.3369 -2.3325 -2.2853 -1.9434 -1.9400 -1.9147 -1.8965 -1.8753 -1.7761 -1.7136 -1.6786 -1.6738 -1.6573 -1.5204 -1.5022 -1.3464 -1.2317 -1.2242 -1.2135 -1.2083 -1.1895 -1.1046 -1.0783 -1.0712 -1.0666 -1.0475 -1.0395 -0.9970 -0.8804 -0.8649 -0.8174 -0.8058 -0.7900 -0.7751 -0.7697 -0.7660 -0.7547 -0.7486 -0.7170 -0.6954 -0.6892 -0.6755 -0.6607 -0.6030 -0.5760 -0.4919 -0.4673 -0.3708 -0.3496 -0.3434 -0.3333 -0.3176 -0.2799 -0.2743 -0.2574 -0.2390 -0.2328 -0.2253 -0.2198 -0.1809 -0.1103 -0.0085 0.0142 0.0190 0.0411 0.0462 0.0471 0.0681 0.0850 0.1235 0.1341 0.1363 0.1532 0.1726 0.1742 0.1815 0.1854 0.2710 0.2768 0.3038 0.3328 0.4264 0.4396 0.4528 0.4573 0.4665 0.4757 0.4897 0.5000 0.5080 0.5118 0.5265 0.5315 0.5713 0.5916 0.6277 0.6364 0.6398 0.6439 0.6884 0.6956 0.7250 0.7303 0.7322 0.7400 0.7688 0.7849 0.7911 0.8147 0.8221 0.8392 0.9116 0.9276 0.9323 0.9546 0.9565 0.9713 0.9869 1.0071 1.0771 1.0808 1.0887 1.1188 1.1232 1.1337 1.1401 1.1445 1.1698 1.1726 1.1780 1.1916 1.1971 1.2254 1.2379 1.2519 1.2587 1.3287 1.3351 1.3471 1.3500 1.3636 1.3769 1.3970 1.4044 1.4063 1.4201 1.4304 1.4835 1.4933 1.5192 1.5302 1.5418 1.5485 1.5663 1.5824 1.6021 1.6124 1.6403 1.6814 1.6929 1.6989 1.7110 1.7236 1.7549 1.7796 1.7953 1.8019 1.8179 1.8318 1.8451 1.8587 1.8649 1.8935 1.9140 1.9364 1.9487 1.9794 1.9891 1.9905 2.0032 2.0251 2.0469 2.0514 2.0644 2.0894 2.0972 2.1151 2.1192 2.1331 2.1602 2.1676 2.1811 2.1840 2.1861 2.1972 2.2003 2.2068 2.2225 2.2410 2.2775 2.3012 2.3316 2.3340 2.3409 2.3459 2.3589 2.3730 2.3803 2.3869 2.3968 2.4036 2.4126 2.4224 2.4270 2.4348 2.4497 2.4663 2.4978 2.5016 2.5146 2.5359 2.5521 2.5606 2.5620 2.5720 2.5755 2.5877 2.5911 2.6164 2.6186 2.6548 2.6558 2.6643 2.6787 2.7226 2.7771 2.8016 2.8054 2.8523 2.8981 2.9086 2.9202 2.9286 2.9351 3.0216 3.0415 3.0529 3.1078 3.1470 3.2561 3.4393 3.7999 3.8395 3.9616 4.0732 4.1188 4.1490 4.3198 4.5799 4.9591 5.0018 5.0447 5.3476 5.3632 5.4324 5.4483 5.5489 5.6424 5.7646 6.0255 6.2008 6.3190 6.3408 6.8370 6.8605 6.9364 6.9977 7.1436 7.2594 7.3464 7.3941 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5893 -13.5343 -7.3393 -7.0674 -6.0208 -5.8583 -4.9580 -4.8883 -4.8737 -4.0449 -4.0312 -3.9831 -3.6737 -3.2889 -2.9507 -2.8826 -2.5553 -2.3786 -2.2028 -2.1141 -2.1059 -1.7199 -1.7022 -1.7001 -1.6917 -1.6789 -1.6343 -1.6181 -1.6159 -1.5849 -1.5816 -1.5224 -1.5018 -1.4712 -1.2209 -1.2082 -1.2026 -1.1923 -1.1771 -1.1715 -1.0911 -1.0685 -1.0510 -1.0253 -1.0158 -1.0085 -0.9912 -0.9809 -0.9609 -0.9525 -0.9363 -0.9187 -0.8474 -0.8460 -0.8160 -0.7984 -0.7799 -0.7618 -0.7519 -0.6889 -0.6487 -0.6369 -0.6327 -0.6152 -0.5906 -0.5803 -0.5299 -0.5077 -0.4553 -0.4344 -0.3203 -0.3194 -0.2958 -0.2768 -0.2754 -0.2339 -0.2309 -0.2124 -0.1771 -0.1510 -0.1146 -0.0832 -0.0788 -0.0615 -0.0181 -0.0060 0.0658 0.0714 0.1266 0.1376 0.1588 0.1604 0.2069 0.2075 0.2964 0.3261 0.3518 0.3647 0.3663 0.3860 0.3960 0.3998 0.4187 0.4280 0.4432 0.5008 0.5033 0.5096 0.5164 0.5305 0.5379 0.5449 0.5536 0.5571 0.5904 0.6040 0.6477 0.7205 0.7375 0.7456 0.7554 0.7833 0.7881 0.7995 0.8204 0.8227 0.8253 0.8300 0.8480 0.8778 0.9082 0.9275 0.9388 0.9455 0.9595 0.9709 0.9776 0.9806 0.9860 1.0065 1.0161 1.0626 1.1006 1.1129 1.1142 1.1257 1.1382 1.1403 1.1560 1.1575 1.1617 1.1852 1.1936 1.2280 1.2418 1.2463 1.2586 1.2807 1.3532 1.3793 1.3905 1.4038 1.4171 1.4441 1.4490 1.4582 1.4626 1.4668 1.4974 1.4987 1.5141 1.5462 1.5639 1.5699 1.5818 1.5977 1.6137 1.6401 1.6485 1.6558 1.6646 1.7032 1.7128 1.7237 1.7252 1.7418 1.7466 1.8068 1.8518 1.8546 1.8703 1.8739 1.8800 1.8988 1.9132 1.9153 1.9293 1.9327 1.9484 1.9615 1.9671 2.0090 2.0282 2.0433 2.0508 2.0844 2.0871 2.1025 2.1210 2.1391 2.1453 2.1473 2.1526 2.1591 2.1704 2.1944 2.2043 2.2089 2.2203 2.2344 2.2523 2.2885 2.2956 2.3155 2.3673 2.3763 2.3949 2.4117 2.4458 2.4652 2.4709 2.4829 2.4936 2.4990 2.5081 2.5204 2.5238 2.5255 2.5290 2.5385 2.5609 2.6068 2.6103 2.6219 2.6309 2.6388 2.6483 2.6516 2.6567 2.6670 2.6696 2.6798 2.6914 2.7028 2.7047 2.7237 2.7334 2.7768 2.7860 2.7926 3.0087 3.0355 3.1396 3.1430 3.1596 3.4069 3.7111 3.7332 4.1666 4.1709 4.2106 4.3527 4.4306 4.4420 4.5815 4.6297 4.6587 4.6727 4.6856 4.8006 4.8602 4.8835 5.3437 5.6885 5.7787 5.8902 5.8960 5.9117 5.9691 6.1421 6.2915 6.3420 6.3504 6.4978 6.5596 6.6815 6.7942 6.8078 7.1358 7.1551 the Fermi energy is 2.4558 ev ! total energy = -4875.91941950 Ry Harris-Foulkes estimate = -4875.91941950 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70551.31738931 Ry hartree contribution = 35815.02707761 Ry xc contribution = -2022.03062886 Ry ewald contribution = 31884.70806730 Ry Dispersion Correction = -2.24489990 Ry smearing contrib. (-TS) = -0.06164634 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell convergence has been achieved in 73 iterations negative rho (up, down): 6.352E-04 4.974E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003544 0.00043569 0.00774571 atom 2 type 1 force = -0.00031354 -0.00000594 0.00781567 atom 3 type 1 force = -0.00021233 0.00014573 0.00613026 atom 4 type 1 force = 0.00002763 0.00007865 0.00737346 atom 5 type 1 force = -0.00159985 0.00359990 -0.01300309 atom 6 type 1 force = -0.00266928 0.00137431 -0.01309521 atom 7 type 1 force = 0.00367781 0.00224357 -0.00102897 atom 8 type 1 force = 0.00139896 -0.00061848 0.00217941 atom 9 type 1 force = 0.00156016 -0.00029528 0.00250819 atom 10 type 1 force = 0.00191887 -0.00431520 0.00033824 atom 11 type 1 force = -0.00140938 0.00376936 -0.00184075 atom 12 type 1 force = 0.00253378 -0.00043157 -0.00014456 atom 13 type 1 force = -0.00003019 -0.00022902 0.00786987 atom 14 type 1 force = 0.00028036 -0.00002635 0.00787550 atom 15 type 1 force = -0.00014049 0.00003469 0.00639199 atom 16 type 1 force = 0.00003027 0.00008437 0.00630497 atom 17 type 1 force = -0.00164869 0.00198076 -0.01360889 atom 18 type 1 force = -0.00069671 0.00242528 -0.01240065 atom 19 type 1 force = -0.00078116 0.00205639 -0.00231508 atom 20 type 1 force = 0.00004338 -0.00411432 -0.00069149 atom 21 type 1 force = -0.00263400 -0.00008464 0.00214965 atom 22 type 1 force = -0.00321210 0.00082183 0.00142967 atom 23 type 1 force = 0.00296417 -0.00030767 -0.00190433 atom 24 type 1 force = 0.00312679 -0.00596862 0.00218780 atom 25 type 1 force = -0.00006582 -0.00015003 0.00783757 atom 26 type 1 force = 0.00033682 0.00001027 0.00778130 atom 27 type 1 force = 0.00008131 0.00026702 0.00620097 atom 28 type 1 force = -0.00008838 0.00008175 0.00637906 atom 29 type 1 force = -0.00129621 0.00215258 -0.01352602 atom 30 type 1 force = -0.00050048 0.00186631 -0.01315471 atom 31 type 1 force = -0.00214498 0.00158860 0.00122214 atom 32 type 1 force = -0.00044620 -0.00260013 -0.00218907 atom 33 type 1 force = 0.00278837 -0.00152405 0.00185249 atom 34 type 1 force = 0.00291087 -0.00153775 -0.00043527 atom 35 type 1 force = 0.00379168 0.00279007 -0.00629614 atom 36 type 1 force = 0.00036692 -0.00102126 -0.00012331 atom 37 type 1 force = -0.00004591 0.00032559 0.00783267 atom 38 type 1 force = -0.00023589 -0.00004839 0.00778898 atom 39 type 1 force = 0.00000071 0.00001872 0.00626770 atom 40 type 1 force = -0.00013996 0.00005751 0.00640365 atom 41 type 1 force = -0.00034283 0.00329205 -0.01209636 atom 42 type 1 force = -0.00128849 0.00199577 -0.01315671 atom 43 type 1 force = -0.00018346 0.00403631 -0.00191185 atom 44 type 1 force = 0.00096420 -0.00186329 -0.00171973 atom 45 type 1 force = 0.00163951 0.00224357 0.00363396 atom 46 type 1 force = -0.00179035 -0.00150553 0.00465362 atom 47 type 1 force = -0.00045119 -0.00177018 -0.00229897 atom 48 type 1 force = -0.00195894 -0.00002319 -0.00400971 atom 49 type 2 force = -0.00446169 -0.00598655 -0.00784319 atom 50 type 2 force = -0.00614522 -0.01174308 0.00248206 atom 51 type 3 force = -0.00209094 -0.00213087 0.00812484 atom 52 type 3 force = -0.00034492 0.00462944 0.00031203 atom 53 type 3 force = -0.00216286 -0.00233941 -0.00873612 atom 54 type 3 force = 0.01112531 0.00623469 0.00045673 Total force = 0.032494 Total SCF correction = 0.000092 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.352E-04 4.974E-04 total stress (Ry/bohr**3) (kbar) P= -29.32 -0.00025747 0.00000114 0.00000560 -37.88 0.17 0.82 0.00000114 -0.00025787 -0.00002345 0.17 -37.93 -3.45 0.00000560 -0.00002345 -0.00008267 0.82 -3.45 -12.16 number of scf cycles = 35 number of bfgs steps = 34 energy old = -4875.9177723948 Ry energy new = -4875.9194194953 Ry CASE: energy _new < energy _old new trust radius = 0.1750608709 bohr new conv_thr = 0.0000000012 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.741366569 3.532179045 5.207761688 Ni 3.502266005 1.783016720 5.210954565 Ni 3.486380348 3.550941629 6.930026720 Ni 1.753682786 1.803892763 6.944175477 Ni 1.714429986 3.567839701 8.602657978 Ni 3.467599731 1.807193966 8.759310955 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.751589266 7.055948267 5.216051443 Ni 3.503981974 5.305827203 5.206669163 Ni 3.499379220 7.102684554 6.943147221 Ni 1.747622450 5.317630232 6.910631022 Ni 1.696994105 7.073697612 8.616434458 Ni 3.481795526 5.356122166 8.592317085 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.267522752 3.534226134 5.208562274 Ni 7.020497678 1.783925222 5.212419740 Ni 7.015994308 3.557740187 6.907230493 Ni 5.232605603 1.795486383 6.939593019 Ni 5.271465328 3.596219823 8.555066680 Ni 7.001321421 1.815500050 8.612107681 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.257798512 7.055918175 5.205326880 Ni 7.020173774 5.304521918 5.202754083 Ni 7.008185026 7.071456697 6.909938340 Ni 5.252743659 5.323425188 6.900840537 Ni 5.272956960 7.071391749 8.618079858 Ni 7.018590444 5.316207663 8.613746757 N 3.748379093 2.225412045 10.750339337 N 2.712242151 3.026867322 11.392676791 H 4.618032860 2.787986896 10.768617314 H 3.948063592 1.343798142 11.242753959 H 2.837138545 3.012092818 12.417253767 H 1.821921876 2.550377365 11.168624136 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001059 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001059 negative rho (up, down): 6.786E-04 5.406E-04 total cpu time spent up to now is 20217.5 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 1.407E-03 1.275E-03 total cpu time spent up to now is 20240.1 secs total energy = -4875.91996992 Ry Harris-Foulkes estimate = -4875.92081900 Ry estimated scf accuracy < 0.00457183 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 7.3 negative rho (up, down): 1.235E-03 1.110E-03 total cpu time spent up to now is 20253.9 secs total energy = -4875.90989571 Ry Harris-Foulkes estimate = -4875.93079517 Ry estimated scf accuracy < 2.28656873 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 8.8 negative rho (up, down): 1.135E-03 1.006E-03 total cpu time spent up to now is 20270.0 secs total energy = -4875.91922256 Ry Harris-Foulkes estimate = -4875.92178326 Ry estimated scf accuracy < 0.11773976 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 1.0 negative rho (up, down): 1.079E-03 9.485E-04 total cpu time spent up to now is 20277.4 secs total energy = -4875.92008956 Ry Harris-Foulkes estimate = -4875.92102204 Ry estimated scf accuracy < 0.03463500 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 1.0 negative rho (up, down): 9.455E-04 8.125E-04 total cpu time spent up to now is 20284.5 secs total energy = -4875.92049698 Ry Harris-Foulkes estimate = -4875.92072395 Ry estimated scf accuracy < 0.00489079 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 1.5 negative rho (up, down): 8.000E-04 6.665E-04 total cpu time spent up to now is 20292.0 secs total energy = -4875.92038261 Ry Harris-Foulkes estimate = -4875.92099774 Ry estimated scf accuracy < 0.01196057 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 2.0 negative rho (up, down): 7.553E-04 6.203E-04 total cpu time spent up to now is 20300.0 secs total energy = -4875.92067283 Ry Harris-Foulkes estimate = -4875.92083859 Ry estimated scf accuracy < 0.00282400 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 1.0 negative rho (up, down): 7.217E-04 5.858E-04 total cpu time spent up to now is 20307.1 secs total energy = -4875.92076960 Ry Harris-Foulkes estimate = -4875.92079105 Ry estimated scf accuracy < 0.00044713 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-08, avg # of iterations = 1.0 negative rho (up, down): 6.964E-04 5.603E-04 total cpu time spent up to now is 20314.3 secs total energy = -4875.92077742 Ry Harris-Foulkes estimate = -4875.92082272 Ry estimated scf accuracy < 0.00098563 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-08, avg # of iterations = 1.0 negative rho (up, down): 6.799E-04 5.430E-04 total cpu time spent up to now is 20321.4 secs total energy = -4875.92079751 Ry Harris-Foulkes estimate = -4875.92081502 Ry estimated scf accuracy < 0.00022643 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.58E-08, avg # of iterations = 1.0 negative rho (up, down): 6.666E-04 5.303E-04 total cpu time spent up to now is 20328.7 secs total energy = -4875.92080956 Ry Harris-Foulkes estimate = -4875.92081552 Ry estimated scf accuracy < 0.00016250 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 1.9 negative rho (up, down): 6.576E-04 5.208E-04 total cpu time spent up to now is 20336.5 secs total energy = -4875.92079411 Ry Harris-Foulkes estimate = -4875.92083121 Ry estimated scf accuracy < 0.00255082 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 1.0 negative rho (up, down): 6.521E-04 5.160E-04 total cpu time spent up to now is 20343.6 secs total energy = -4875.92080108 Ry Harris-Foulkes estimate = -4875.92083391 Ry estimated scf accuracy < 0.00305213 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 1.0 negative rho (up, down): 6.470E-04 5.104E-04 total cpu time spent up to now is 20350.8 secs total energy = -4875.92081614 Ry Harris-Foulkes estimate = -4875.92082168 Ry estimated scf accuracy < 0.00009533 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 1.0 negative rho (up, down): 6.442E-04 5.078E-04 total cpu time spent up to now is 20358.0 secs total energy = -4875.92081308 Ry Harris-Foulkes estimate = -4875.92082850 Ry estimated scf accuracy < 0.00072927 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 1.0 negative rho (up, down): 6.415E-04 5.048E-04 total cpu time spent up to now is 20365.3 secs total energy = -4875.92081995 Ry Harris-Foulkes estimate = -4875.92082280 Ry estimated scf accuracy < 0.00004453 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.399E-04 5.031E-04 total cpu time spent up to now is 20372.4 secs total energy = -4875.92082093 Ry Harris-Foulkes estimate = -4875.92082210 Ry estimated scf accuracy < 0.00001934 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 1.0 negative rho (up, down): 6.386E-04 5.017E-04 total cpu time spent up to now is 20379.5 secs total energy = -4875.92082159 Ry Harris-Foulkes estimate = -4875.92082189 Ry estimated scf accuracy < 0.00000563 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 5.008E-04 total cpu time spent up to now is 20386.7 secs total energy = -4875.92082168 Ry Harris-Foulkes estimate = -4875.92082210 Ry estimated scf accuracy < 0.00000828 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.0 negative rho (up, down): 6.371E-04 5.001E-04 total cpu time spent up to now is 20394.6 secs total energy = -4875.92082185 Ry Harris-Foulkes estimate = -4875.92082206 Ry estimated scf accuracy < 0.00000394 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.98E-10, avg # of iterations = 1.0 negative rho (up, down): 6.365E-04 4.993E-04 total cpu time spent up to now is 20401.7 secs total energy = -4875.92082196 Ry Harris-Foulkes estimate = -4875.92082205 Ry estimated scf accuracy < 0.00000153 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 1.3 negative rho (up, down): 6.361E-04 4.990E-04 total cpu time spent up to now is 20409.1 secs total energy = -4875.92082193 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000423 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.358E-04 4.986E-04 total cpu time spent up to now is 20416.4 secs total energy = -4875.92082201 Ry Harris-Foulkes estimate = -4875.92082209 Ry estimated scf accuracy < 0.00000419 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.356E-04 4.983E-04 total cpu time spent up to now is 20423.5 secs total energy = -4875.92082196 Ry Harris-Foulkes estimate = -4875.92082217 Ry estimated scf accuracy < 0.00002026 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.981E-04 total cpu time spent up to now is 20430.6 secs total energy = -4875.92082206 Ry Harris-Foulkes estimate = -4875.92082210 Ry estimated scf accuracy < 0.00000133 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.979E-04 total cpu time spent up to now is 20437.8 secs total energy = -4875.92082206 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000303 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.978E-04 total cpu time spent up to now is 20445.0 secs total energy = -4875.92082208 Ry Harris-Foulkes estimate = -4875.92082211 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 negative rho (up, down): 6.351E-04 4.976E-04 total cpu time spent up to now is 20452.1 secs total energy = -4875.92082210 Ry Harris-Foulkes estimate = -4875.92082211 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.351E-04 4.975E-04 total cpu time spent up to now is 20459.3 secs total energy = -4875.92082211 Ry Harris-Foulkes estimate = -4875.92082211 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.350E-04 4.974E-04 total cpu time spent up to now is 20466.4 secs total energy = -4875.92082211 Ry Harris-Foulkes estimate = -4875.92082212 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.25E-11, avg # of iterations = 1.0 negative rho (up, down): 6.350E-04 4.974E-04 total cpu time spent up to now is 20473.5 secs total energy = -4875.92082212 Ry Harris-Foulkes estimate = -4875.92082212 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 1.0 negative rho (up, down): 6.350E-04 4.973E-04 total cpu time spent up to now is 20480.7 secs total energy = -4875.92082212 Ry Harris-Foulkes estimate = -4875.92082212 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 1.0 negative rho (up, down): 6.350E-04 4.973E-04 total cpu time spent up to now is 20487.7 secs total energy = -4875.92082212 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 1.0 negative rho (up, down): 6.350E-04 4.973E-04 total cpu time spent up to now is 20494.8 secs total energy = -4875.92082212 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20502.2 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20509.3 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.36E-12, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20516.4 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.36E-12, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20523.6 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20530.7 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20537.9 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20545.0 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20552.2 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 4.7E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.50E-13, avg # of iterations = 2.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20560.1 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 7.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20567.2 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20574.4 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.349E-04 4.972E-04 total cpu time spent up to now is 20581.5 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.350E-04 4.972E-04 total cpu time spent up to now is 20588.6 secs total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.350E-04 4.972E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7155 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6516 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6544 constr: 0.0000 atom: 5 charge: 7.3420 magn: 0.6129 constr: 0.0000 atom: 6 charge: 7.3420 magn: 0.6216 constr: 0.0000 atom: 7 charge: 7.3296 magn: 0.6088 constr: 0.0000 atom: 8 charge: 7.3310 magn: 0.6187 constr: 0.0000 atom: 9 charge: 7.2737 magn: 0.6382 constr: 0.0000 atom: 10 charge: 7.2902 magn: 0.6279 constr: 0.0000 atom: 11 charge: 7.0622 magn: 0.6838 constr: 0.0000 atom: 12 charge: 7.1959 magn: 0.5885 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7164 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6512 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6452 constr: 0.0000 atom: 17 charge: 7.3423 magn: 0.6186 constr: 0.0000 atom: 18 charge: 7.3422 magn: 0.6092 constr: 0.0000 atom: 19 charge: 7.3337 magn: 0.6151 constr: 0.0000 atom: 20 charge: 7.3269 magn: 0.6181 constr: 0.0000 atom: 21 charge: 7.3000 magn: 0.6272 constr: 0.0000 atom: 22 charge: 7.2730 magn: 0.6267 constr: 0.0000 atom: 23 charge: 7.2643 magn: 0.7051 constr: 0.0000 atom: 24 charge: 7.2251 magn: 0.6877 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7209 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7175 constr: 0.0000 atom: 27 charge: 7.3375 magn: 0.6512 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6461 constr: 0.0000 atom: 29 charge: 7.3425 magn: 0.6132 constr: 0.0000 atom: 30 charge: 7.3419 magn: 0.6221 constr: 0.0000 atom: 31 charge: 7.3319 magn: 0.6067 constr: 0.0000 atom: 32 charge: 7.3310 magn: 0.6225 constr: 0.0000 atom: 33 charge: 7.2881 magn: 0.6344 constr: 0.0000 atom: 34 charge: 7.3131 magn: 0.6403 constr: 0.0000 atom: 35 charge: 7.2470 magn: 0.6709 constr: 0.0000 atom: 36 charge: 7.2896 magn: 0.6850 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7186 constr: 0.0000 atom: 39 charge: 7.3375 magn: 0.6504 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6446 constr: 0.0000 atom: 41 charge: 7.3421 magn: 0.6146 constr: 0.0000 atom: 42 charge: 7.3424 magn: 0.6119 constr: 0.0000 atom: 43 charge: 7.3314 magn: 0.6102 constr: 0.0000 atom: 44 charge: 7.3282 magn: 0.6208 constr: 0.0000 atom: 45 charge: 7.3019 magn: 0.6325 constr: 0.0000 atom: 46 charge: 7.2954 magn: 0.6311 constr: 0.0000 atom: 47 charge: 7.2750 magn: 0.6998 constr: 0.0000 atom: 48 charge: 7.2840 magn: 0.7026 constr: 0.0000 atom: 49 charge: 0.3153 magn: -0.0003 constr: 0.0000 atom: 50 charge: 0.4101 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.0233 magn: -0.0009 constr: 0.0000 atom: 52 charge: 0.0781 magn: 0.0002 constr: 0.0000 atom: 53 charge: 0.1351 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.5458 magn: -0.0008 constr: 0.0000 total cpu time spent up to now is 20595.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6069 -13.5596 -7.3040 -7.0980 -6.5305 -5.9118 -5.5373 -4.2278 -3.6988 -3.6927 -3.6838 -3.6743 -3.0403 -2.9328 -2.9289 -2.9205 -2.8557 -2.6257 -2.4388 -2.4335 -2.4177 -2.4136 -2.2365 -2.2180 -2.2140 -2.1580 -2.1572 -2.1535 -2.1149 -2.1147 -2.0283 -2.0249 -2.0177 -1.9472 -1.7697 -1.7618 -1.7535 -1.7185 -1.7185 -1.5302 -1.4913 -1.4908 -1.4883 -1.4152 -1.3758 -1.3713 -1.3628 -1.3472 -1.3451 -1.3409 -1.2311 -1.2292 -1.2176 -1.2088 -1.2005 -1.1891 -1.0224 -0.9367 -0.9323 -0.9297 -0.9280 -0.9257 -0.9166 -0.9140 -0.9105 -0.7946 -0.7880 -0.7854 -0.7800 -0.7778 -0.7719 -0.7680 -0.7656 -0.7576 -0.7523 -0.7022 -0.7004 -0.6968 -0.6915 -0.6781 -0.6714 -0.6571 -0.6325 -0.6194 -0.5817 -0.5815 -0.5794 -0.5778 -0.4984 -0.4113 -0.4054 -0.3961 -0.3811 -0.3523 -0.3463 -0.3384 -0.3352 -0.2221 -0.2137 -0.2129 -0.2017 -0.1853 -0.1555 -0.1419 -0.1345 -0.1273 -0.0685 -0.0611 -0.0582 -0.0524 -0.0498 -0.0435 -0.0326 -0.0317 0.0108 0.0245 0.0386 0.0424 0.0529 0.0697 0.0824 0.0918 0.0968 0.1620 0.1740 0.1823 0.1845 0.1889 0.1966 0.2069 0.2265 0.3329 0.3351 0.3404 0.3603 0.3757 0.3782 0.5072 0.5265 0.5350 0.5521 0.5555 0.6102 0.6289 0.6297 0.6304 0.6308 0.6499 0.6719 0.6877 0.6894 0.7035 0.7165 0.7204 0.7245 0.7289 0.7438 0.7575 0.8005 0.8094 0.8261 0.8429 0.8443 0.8550 0.8821 0.9060 0.9113 0.9145 0.9223 0.9347 0.9388 0.9411 0.9472 0.9515 0.9774 0.9889 1.0039 1.0190 1.0299 1.0343 1.0349 1.0457 1.0499 1.0565 1.0975 1.1166 1.1242 1.1297 1.1476 1.1498 1.1567 1.1608 1.1729 1.1972 1.2007 1.2042 1.2128 1.2556 1.3069 1.3113 1.3177 1.3533 1.3601 1.3710 1.3733 1.3758 1.3799 1.3833 1.3861 1.3880 1.3963 1.4878 1.5343 1.5417 1.5431 1.5557 1.5689 1.5745 1.5818 1.5974 1.6335 1.6485 1.6834 1.6871 1.7108 1.7190 1.7216 1.7237 1.7374 1.7397 1.7437 1.7764 1.7781 1.7962 1.8080 1.8160 1.8679 1.8741 1.8775 1.8865 1.8915 1.8946 1.8986 1.9042 1.9064 1.9115 1.9262 1.9961 1.9997 2.0107 2.0117 2.0172 2.0195 2.0236 2.0256 2.0481 2.0495 2.0900 2.2854 2.2878 2.6178 2.6263 2.6350 2.6466 2.6656 2.6979 2.7202 2.7751 3.2255 3.2604 3.2668 3.2804 3.3490 3.4111 3.4343 3.4399 3.4480 3.7434 3.7554 3.7777 3.9526 4.3484 4.9878 5.3139 5.3229 5.3261 5.3447 5.3922 5.6082 5.9755 6.5177 6.5657 6.6807 6.8826 6.8931 6.9693 6.9937 7.0126 7.0127 7.0595 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6069 -13.5597 -7.3059 -7.0972 -6.1817 -5.8880 -5.2206 -5.1469 -4.2716 -3.9249 -3.4383 -3.4346 -3.1137 -2.8862 -2.8130 -2.8031 -2.7916 -2.6963 -2.5483 -2.5389 -2.4973 -2.4661 -2.2548 -2.2432 -2.1992 -2.1175 -2.0922 -2.0362 -2.0280 -1.9303 -1.9121 -1.8997 -1.8803 -1.8497 -1.7045 -1.6564 -1.6367 -1.6157 -1.6051 -1.5783 -1.5617 -1.5554 -1.5361 -1.4467 -1.4224 -1.3614 -1.3330 -1.3279 -1.3198 -1.3132 -1.3034 -1.2832 -1.2646 -1.2243 -1.2172 -1.2041 -1.1784 -1.1683 -1.1402 -1.1261 -1.1234 -1.1105 -1.0595 -1.0446 -1.0325 -0.9561 -0.8748 -0.8693 -0.8030 -0.7961 -0.7634 -0.7503 -0.7474 -0.7439 -0.7370 -0.7332 -0.7293 -0.7190 -0.6734 -0.6419 -0.5616 -0.5465 -0.5184 -0.5090 -0.4883 -0.4709 -0.4488 -0.4417 -0.3842 -0.3751 -0.3538 -0.3482 -0.3435 -0.3390 -0.3143 -0.3101 -0.2916 -0.2772 -0.2389 -0.2034 -0.1988 -0.1386 -0.0967 -0.0935 -0.0691 -0.0667 -0.0617 -0.0540 -0.0473 -0.0394 -0.0280 -0.0172 0.0187 0.0270 0.0598 0.0729 0.0807 0.0997 0.1050 0.1279 0.1466 0.1566 0.1615 0.1706 0.1736 0.1790 0.2087 0.2202 0.2695 0.2821 0.2957 0.3028 0.3094 0.3158 0.3229 0.3312 0.3518 0.3638 0.3815 0.4679 0.4771 0.4935 0.5019 0.5204 0.5264 0.5301 0.5362 0.5426 0.5517 0.5673 0.5727 0.5794 0.6127 0.6157 0.6758 0.7327 0.7375 0.7564 0.7665 0.7677 0.7820 0.7832 0.7931 0.7959 0.8010 0.8091 0.8215 0.8435 0.9202 0.9310 0.9403 0.9442 0.9801 0.9911 0.9987 1.0103 1.0525 1.0686 1.0779 1.0808 1.0920 1.1159 1.1459 1.1601 1.1640 1.1841 1.1899 1.2111 1.2482 1.2574 1.2822 1.2877 1.2970 1.3074 1.3203 1.3245 1.3353 1.3469 1.3536 1.3603 1.3788 1.3912 1.4153 1.4202 1.4227 1.4327 1.4363 1.4453 1.4599 1.5133 1.5190 1.5313 1.5359 1.5456 1.5488 1.5548 1.5594 1.5903 1.6078 1.6105 1.6361 1.6402 1.6434 1.6505 1.6836 1.7050 1.7100 1.7144 1.7176 1.7208 1.7352 1.7393 1.7450 1.7568 1.7637 1.7675 1.7763 1.7965 1.8025 1.8169 1.8216 1.8290 1.8327 1.8372 1.8453 1.8648 1.8660 1.8963 1.9026 1.9108 1.9134 1.9287 1.9466 1.9978 2.0203 2.0273 2.0477 2.0613 2.1233 2.2998 2.3050 2.3470 2.3516 2.4991 2.5055 2.5507 2.5773 2.5892 2.7578 2.9824 3.5256 3.5734 3.7288 3.7617 3.8001 3.8690 4.0523 4.2026 4.7448 4.8313 4.9289 5.1062 5.1146 5.1492 5.2892 5.3657 5.4323 5.6536 5.7816 6.1467 6.2166 6.3273 6.6858 6.8085 6.8551 6.9392 7.0370 7.1462 7.2823 7.3674 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6068 -13.5603 -7.3065 -7.0997 -5.9124 -5.7931 -4.9063 -4.8396 -4.8334 -4.0176 -4.0079 -3.9662 -3.6572 -3.3316 -3.0170 -2.9300 -2.7055 -2.5457 -2.3339 -2.2802 -2.2709 -2.0396 -2.0161 -2.0107 -2.0028 -1.9603 -1.9334 -1.9077 -1.8690 -1.8563 -1.8410 -1.8272 -1.7973 -1.7553 -1.6196 -1.6173 -1.5926 -1.5847 -1.5553 -1.5529 -1.5343 -1.4658 -1.4605 -1.4552 -1.4428 -1.4382 -1.4148 -1.4026 -1.3828 -1.3793 -1.3699 -1.3525 -1.3216 -1.3203 -1.3145 -1.3085 -1.2649 -1.2378 -1.2311 -1.2066 -1.1588 -1.1539 -1.0219 -1.0203 -0.9940 -0.9807 -0.9679 -0.8995 -0.8931 -0.8563 -0.8430 -0.8309 -0.7849 -0.7755 -0.7659 -0.7460 -0.7177 -0.7024 -0.6380 -0.5678 -0.5543 -0.5498 -0.5461 -0.5392 -0.5293 -0.5147 -0.4666 -0.4579 -0.4431 -0.4410 -0.4370 -0.3836 -0.3615 -0.3610 -0.2608 -0.2312 -0.2282 -0.1686 -0.1467 -0.1384 -0.1284 -0.0976 -0.0918 -0.0863 -0.0667 -0.0593 -0.0523 -0.0299 -0.0152 0.0031 0.0083 0.0123 0.0149 0.0211 0.0914 0.0987 0.1189 0.1269 0.1362 0.1518 0.1589 0.1638 0.1785 0.1853 0.1911 0.2166 0.2215 0.2328 0.2406 0.2570 0.2785 0.2868 0.2936 0.3014 0.3076 0.3416 0.3475 0.3521 0.3585 0.3641 0.4346 0.4583 0.4767 0.4919 0.4958 0.5181 0.5195 0.5451 0.5646 0.5766 0.5875 0.5885 0.5936 0.5995 0.6070 0.6227 0.6405 0.6851 0.7334 0.7444 0.7875 0.7916 0.7959 0.8115 0.8221 0.8265 0.8296 0.8357 0.8441 0.8496 0.8542 0.8962 0.9248 0.9343 0.9509 0.9572 0.9952 1.0079 1.0153 1.0176 1.0264 1.0930 1.0968 1.0996 1.1139 1.1320 1.1503 1.1824 1.1919 1.1945 1.2281 1.2383 1.2403 1.2438 1.2564 1.2606 1.2637 1.2657 1.2942 1.3107 1.3217 1.3526 1.3648 1.4120 1.4164 1.4247 1.4313 1.4353 1.4380 1.4705 1.4792 1.4904 1.4937 1.4962 1.5138 1.5244 1.5311 1.5442 1.5599 1.5653 1.5988 1.6196 1.6449 1.6590 1.6758 1.6795 1.7234 1.7436 1.7493 1.7632 1.7710 1.7828 1.7849 1.7901 1.8049 1.8146 1.8160 1.8217 1.8269 1.8346 1.8505 1.8690 1.8836 1.8864 1.8956 1.9023 1.9047 1.9059 1.9149 1.9193 1.9228 1.9252 1.9337 1.9362 1.9416 1.9699 2.0028 2.0071 2.0191 2.0673 2.5018 2.5617 2.6145 2.6172 2.7236 3.0585 3.2806 3.3022 3.7127 3.7291 3.9303 4.0268 4.0450 4.0609 4.3072 4.3316 4.4069 4.4202 4.4511 4.5971 4.6011 4.6480 5.2742 5.4734 5.6165 5.6522 5.6743 5.6845 5.7585 6.0315 6.0867 6.0910 6.2383 6.4447 6.5121 6.5945 6.6477 6.6945 6.9412 6.9743 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6068 -13.5604 -7.3048 -7.1005 -6.1800 -5.8768 -5.2222 -5.1486 -4.2749 -3.9276 -3.4375 -3.4332 -3.1252 -2.8700 -2.8151 -2.8007 -2.7901 -2.7013 -2.5478 -2.5387 -2.4994 -2.4579 -2.2545 -2.2441 -2.1976 -2.1158 -2.0951 -2.0380 -2.0322 -1.9320 -1.9096 -1.8993 -1.8844 -1.8417 -1.7026 -1.6569 -1.6367 -1.6156 -1.6046 -1.5768 -1.5675 -1.5556 -1.5344 -1.4454 -1.4262 -1.3619 -1.3287 -1.3270 -1.3213 -1.3160 -1.3009 -1.2825 -1.2648 -1.2253 -1.2177 -1.2042 -1.1793 -1.1661 -1.1416 -1.1295 -1.1231 -1.1119 -1.0611 -1.0445 -1.0319 -0.9563 -0.8770 -0.8668 -0.7999 -0.7966 -0.7686 -0.7542 -0.7486 -0.7442 -0.7369 -0.7318 -0.7276 -0.7176 -0.6781 -0.6304 -0.5609 -0.5470 -0.5199 -0.5106 -0.4880 -0.4713 -0.4478 -0.4426 -0.3844 -0.3747 -0.3507 -0.3483 -0.3451 -0.3379 -0.3176 -0.3090 -0.2926 -0.2778 -0.2408 -0.2039 -0.1980 -0.1368 -0.0943 -0.0901 -0.0689 -0.0676 -0.0630 -0.0565 -0.0521 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1.9278 1.9452 2.0006 2.0198 2.0245 2.0489 2.0625 2.1236 2.2976 2.3078 2.3463 2.3514 2.4953 2.5082 2.5328 2.5853 2.5970 2.7578 2.9831 3.5372 3.5643 3.7339 3.7579 3.7949 3.8447 4.0522 4.2144 4.7634 4.8145 4.9364 5.1061 5.1144 5.1454 5.2237 5.3761 5.4702 5.6079 5.8029 6.1320 6.2176 6.3207 6.6666 6.8356 6.8664 6.8947 7.0404 7.1694 7.2965 7.3524 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6068 -13.5603 -7.3064 -7.0997 -5.9122 -5.7935 -4.9071 -4.8432 -4.8292 -4.0190 -4.0049 -3.9667 -3.6586 -3.3326 -3.0153 -2.9274 -2.7096 -2.5454 -2.3343 -2.2792 -2.2721 -2.0365 -2.0151 -2.0117 -2.0050 -1.9612 -1.9313 -1.9082 -1.8687 -1.8593 -1.8380 -1.8274 -1.7974 -1.7552 -1.6193 -1.6173 -1.5978 -1.5765 -1.5576 -1.5532 -1.5336 -1.4694 -1.4623 -1.4456 -1.4424 -1.4393 -1.4198 -1.3990 -1.3845 -1.3818 -1.3700 -1.3469 -1.3222 -1.3205 -1.3147 -1.3082 -1.2648 -1.2399 -1.2312 -1.2075 -1.1598 -1.1551 -1.0240 -1.0198 -0.9945 -0.9808 -0.9685 -0.9038 -0.8878 -0.8571 -0.8416 -0.8312 -0.7893 -0.7731 -0.7646 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1.4985 1.5048 1.5246 1.5322 1.5433 1.5475 1.5633 1.5982 1.6227 1.6497 1.6607 1.6744 1.6841 1.7231 1.7411 1.7479 1.7599 1.7710 1.7815 1.7871 1.7911 1.8070 1.8136 1.8157 1.8203 1.8283 1.8332 1.8483 1.8706 1.8841 1.8874 1.8953 1.9017 1.9048 1.9056 1.9138 1.9166 1.9224 1.9257 1.9353 1.9373 1.9420 1.9673 2.0048 2.0127 2.0187 2.0577 2.4964 2.5698 2.6089 2.6170 2.7323 3.0431 3.2771 3.2992 3.7196 3.7244 3.9245 4.0376 4.0580 4.0841 4.3036 4.3245 4.3852 4.4395 4.4539 4.5737 4.5994 4.6351 5.2704 5.5493 5.6220 5.6618 5.6740 5.6852 5.7764 6.0274 6.0876 6.0941 6.1980 6.4182 6.5108 6.5945 6.6036 6.6819 6.9589 6.9699 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5975 -13.5546 -7.2994 -7.0916 -6.5810 -5.9175 -5.5803 -4.2606 -3.7052 -3.7013 -3.6926 -3.6836 -3.0027 -2.9114 -2.9077 -2.8996 -2.8121 -2.5236 -2.1011 -2.0959 -2.0698 -2.0655 -1.9614 -1.9177 -1.9157 -1.9088 -1.9048 -1.9025 -1.8904 -1.8628 -1.8591 -1.8482 -1.8473 -1.8038 -1.3796 -1.3648 -1.2348 -1.2024 -1.1735 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1.6327 1.6461 1.6480 1.6543 1.6618 1.6872 1.7023 1.7111 1.7131 1.7472 1.7491 1.7588 1.7700 1.7737 1.7872 1.7918 1.7998 1.8130 1.8342 1.8470 1.8508 1.8565 1.8632 1.9066 1.9163 1.9475 1.9700 1.9715 1.9961 1.9998 2.0518 2.0866 2.1001 2.1094 2.1150 2.1179 2.1213 2.1244 2.1268 2.1331 2.1388 2.1600 2.1962 2.1995 2.2122 2.2538 2.2868 2.3234 2.4030 2.4456 2.4462 2.4686 2.4942 2.4982 2.4991 2.5114 2.5174 2.5224 2.5279 2.5303 2.5339 2.5409 2.5529 2.5548 2.5789 2.5797 2.6344 2.6445 2.6506 2.6565 2.6610 2.6614 2.6679 2.7597 2.7790 2.7794 2.7814 2.7996 2.8043 2.8111 2.8121 2.8136 2.8241 2.9411 2.9834 2.9963 3.0140 3.1041 3.1219 3.1911 3.1985 3.2074 3.2289 3.4260 3.6673 3.6774 3.6847 3.7437 3.9019 3.9104 3.9161 3.9270 4.1744 4.1863 4.2063 4.2930 4.3968 4.9911 5.3462 5.3520 5.5596 5.5885 5.6391 5.8250 5.9819 6.4946 6.6715 6.7744 6.9683 6.9770 7.0273 7.0899 7.1322 7.2062 7.2105 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5975 -13.5547 -7.3014 -7.0907 -6.2303 -5.8906 -5.2659 -5.1910 -4.3050 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1.1284 1.1365 1.1424 1.1495 1.1543 1.1695 1.1766 1.1904 1.1945 1.2118 1.2251 1.2460 1.2565 1.2696 1.3356 1.3403 1.3541 1.3599 1.3661 1.3821 1.4083 1.4109 1.4146 1.4281 1.4412 1.5015 1.5041 1.5139 1.5373 1.5484 1.5544 1.5763 1.5794 1.6121 1.6188 1.6419 1.6933 1.7037 1.7089 1.7146 1.7337 1.7671 1.7862 1.8029 1.8100 1.8317 1.8381 1.8470 1.8670 1.8725 1.9027 1.9195 1.9483 1.9567 1.9934 1.9972 1.9982 2.0093 2.0337 2.0551 2.0572 2.0729 2.0990 2.1053 2.1235 2.1268 2.1395 2.1668 2.1713 2.1890 2.1922 2.1992 2.2051 2.2090 2.2105 2.2267 2.2490 2.2890 2.3064 2.3380 2.3437 2.3488 2.3541 2.3666 2.3816 2.3886 2.3978 2.4026 2.4131 2.4171 2.4310 2.4349 2.4424 2.4565 2.4733 2.5055 2.5101 2.5222 2.5431 2.5563 2.5682 2.5700 2.5798 2.5822 2.5948 2.5992 2.6246 2.6247 2.6627 2.6662 2.6697 2.6871 2.7287 2.7828 2.8090 2.8148 2.8589 2.9081 2.9146 2.9272 2.9384 2.9426 3.0369 3.0507 3.0604 3.1080 3.1501 3.2612 3.4464 3.7966 3.8551 3.9740 4.1017 4.1192 4.1553 4.3214 4.5802 4.9363 5.0083 5.0625 5.3615 5.4167 5.4419 5.4508 5.5486 5.5948 5.8239 6.0189 6.2014 6.3225 6.3408 6.8312 6.8993 6.9173 7.0050 7.1545 7.2499 7.3376 7.3735 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5974 -13.5554 -7.3021 -7.0933 -5.9292 -5.8239 -4.9474 -4.8780 -4.8717 -4.0343 -4.0256 -3.9765 -3.6693 -3.2809 -2.9647 -2.8804 -2.5983 -2.3794 -2.2057 -2.1101 -2.1000 -1.7170 -1.6967 -1.6944 -1.6856 -1.6719 -1.6275 -1.6087 -1.6071 -1.5799 -1.5704 -1.5151 -1.4958 -1.4644 -1.2086 -1.2043 -1.1952 -1.1856 -1.1696 -1.1647 -1.0787 -1.0717 -1.0451 -1.0138 -1.0053 -1.0036 -0.9829 -0.9734 -0.9546 -0.9422 -0.9302 -0.9080 -0.8402 -0.8375 -0.8068 -0.7866 -0.7722 -0.7535 -0.7459 -0.6782 -0.6369 -0.6299 -0.6230 -0.6153 -0.5817 -0.5788 -0.5278 -0.5001 -0.4407 -0.4268 -0.3115 -0.3050 -0.2902 -0.2734 -0.2669 -0.2268 -0.2209 -0.2169 -0.1702 -0.1419 -0.1116 -0.0745 -0.0718 -0.0565 -0.0014 0.0060 0.0759 0.0767 0.1404 0.1441 0.1650 0.1709 0.2144 0.2147 0.3007 0.3355 0.3643 0.3702 0.3742 0.3939 0.4028 0.4044 0.4266 0.4303 0.4500 0.5103 0.5147 0.5195 0.5267 0.5373 0.5451 0.5523 0.5533 0.5648 0.5896 0.6201 0.6500 0.7303 0.7470 0.7519 0.7598 0.7809 0.7988 0.8078 0.8182 0.8291 0.8398 0.8464 0.8617 0.8751 0.9170 0.9236 0.9533 0.9564 0.9600 0.9766 0.9858 0.9874 0.9904 1.0060 1.0343 1.0796 1.1074 1.1204 1.1307 1.1337 1.1425 1.1512 1.1591 1.1641 1.1662 1.1926 1.2018 1.2401 1.2482 1.2572 1.2587 1.2889 1.3678 1.3824 1.4071 1.4129 1.4431 1.4452 1.4528 1.4620 1.4667 1.4750 1.4962 1.5054 1.5070 1.5642 1.5705 1.5831 1.5874 1.6030 1.6197 1.6519 1.6594 1.6618 1.6643 1.7066 1.7206 1.7242 1.7409 1.7525 1.7548 1.8211 1.8591 1.8671 1.8702 1.8825 1.8917 1.9142 1.9199 1.9215 1.9340 1.9402 1.9475 1.9684 1.9782 2.0160 2.0357 2.0509 2.0560 2.0827 2.0950 2.1038 2.1332 2.1482 2.1542 2.1575 2.1637 2.1720 2.1890 2.1982 2.2062 2.2127 2.2338 2.2422 2.2605 2.2994 2.3019 2.3220 2.3693 2.3850 2.4024 2.4250 2.4516 2.4751 2.4776 2.4880 2.4996 2.5058 2.5155 2.5296 2.5311 2.5328 2.5391 2.5466 2.5691 2.6099 2.6186 2.6304 2.6398 2.6490 2.6558 2.6582 2.6658 2.6731 2.6767 2.6882 2.6963 2.7069 2.7157 2.7296 2.7402 2.7824 2.7932 2.8090 3.0198 3.0378 3.1400 3.1533 3.1633 3.4303 3.7226 3.7435 4.1657 4.1856 4.2228 4.3171 4.4353 4.4491 4.5884 4.6487 4.6635 4.6729 4.7025 4.8383 4.8645 4.8777 5.3398 5.6078 5.7685 5.8856 5.9114 5.9230 5.9620 6.1385 6.3220 6.3529 6.3582 6.4813 6.6369 6.6760 6.8011 6.8498 7.1249 7.1566 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5974 -13.5554 -7.3002 -7.0941 -6.2288 -5.8782 -5.2677 -5.1929 -4.3084 -3.9541 -3.4300 -3.4251 -3.1148 -2.8028 -2.7349 -2.7206 -2.7166 -2.6248 -2.4169 -2.3287 -2.3255 -2.2917 -1.9356 -1.9329 -1.9077 -1.8890 -1.8702 -1.7693 -1.7069 -1.6715 -1.6670 -1.6509 -1.5135 -1.4970 -1.3380 -1.2241 -1.2149 -1.2069 -1.2014 -1.1827 -1.0975 -1.0705 -1.0640 -1.0593 -1.0388 -1.0311 -0.9912 -0.8726 -0.8581 -0.8102 -0.7988 -0.7837 -0.7654 -0.7613 -0.7582 -0.7466 -0.7407 -0.7095 -0.6871 -0.6812 -0.6674 -0.6522 -0.5975 -0.5693 -0.4829 -0.4585 -0.3650 -0.3428 -0.3351 -0.3266 -0.3090 -0.2735 -0.2679 -0.2500 -0.2329 -0.2242 -0.2185 -0.2126 -0.1755 -0.1043 -0.0010 0.0224 0.0267 0.0503 0.0547 0.0565 0.0769 0.0937 0.1298 0.1413 0.1450 0.1594 0.1800 0.1822 0.1884 0.1911 0.2767 0.2839 0.3127 0.3426 0.4317 0.4463 0.4619 0.4653 0.4743 0.4839 0.4972 0.5074 0.5166 0.5201 0.5349 0.5383 0.5788 0.6036 0.6349 0.6414 0.6472 0.6498 0.6961 0.7030 0.7320 0.7374 0.7393 0.7467 0.7754 0.7921 0.7997 0.8218 0.8271 0.8474 0.9188 0.9354 0.9409 0.9637 0.9649 0.9774 0.9937 1.0146 1.0853 1.0907 1.0984 1.1254 1.1301 1.1416 1.1479 1.1533 1.1764 1.1799 1.1852 1.1983 1.2075 1.2361 1.2461 1.2596 1.2672 1.3375 1.3418 1.3553 1.3577 1.3699 1.3831 1.4059 1.4110 1.4126 1.4272 1.4387 1.4911 1.5017 1.5251 1.5360 1.5484 1.5546 1.5734 1.5887 1.6096 1.6205 1.6455 1.6896 1.7005 1.7074 1.7173 1.7309 1.7614 1.7893 1.8029 1.8100 1.8234 1.8400 1.8512 1.8665 1.8712 1.9014 1.9221 1.9451 1.9565 1.9874 1.9968 1.9984 2.0112 2.0325 2.0549 2.0599 2.0719 2.0986 2.1049 2.1231 2.1277 2.1408 2.1674 2.1751 2.1880 2.1915 2.1942 2.2043 2.2085 2.2127 2.2316 2.2488 2.2868 2.3091 2.3401 2.3416 2.3493 2.3540 2.3664 2.3809 2.3881 2.3945 2.4044 2.4114 2.4205 2.4300 2.4345 2.4424 2.4572 2.4738 2.5066 2.5094 2.5220 2.5438 2.5600 2.5674 2.5694 2.5793 2.5825 2.5952 2.5971 2.6242 2.6247 2.6629 2.6639 2.6722 2.6869 2.7285 2.7846 2.8089 2.8124 2.8602 2.9057 2.9165 2.9277 2.9361 2.9424 3.0289 3.0493 3.0598 3.1150 3.1537 3.2616 3.4468 3.8075 3.8476 3.9684 4.0777 4.1255 4.1566 4.3232 4.5854 4.9622 5.0021 5.0491 5.3519 5.3662 5.4397 5.4544 5.5508 5.6503 5.7660 6.0299 6.1955 6.3180 6.3413 6.8341 6.8624 6.9363 6.9983 7.1434 7.2586 7.3440 7.3932 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5974 -13.5553 -7.3019 -7.0933 -5.9289 -5.8243 -4.9484 -4.8811 -4.8680 -4.0355 -4.0228 -3.9770 -3.6708 -3.2820 -2.9635 -2.8778 -2.6000 -2.3803 -2.2070 -2.1090 -2.1014 -1.7140 -1.6954 -1.6936 -1.6853 -1.6718 -1.6291 -1.6112 -1.6065 -1.5769 -1.5742 -1.5156 -1.4957 -1.4646 -1.2127 -1.2006 -1.1943 -1.1850 -1.1707 -1.1649 -1.0809 -1.0603 -1.0404 -1.0171 -1.0082 -1.0013 -0.9831 -0.9734 -0.9542 -0.9441 -0.9267 -0.9110 -0.8405 -0.8392 -0.8087 -0.7907 -0.7721 -0.7545 -0.7446 -0.6795 -0.6424 -0.6310 -0.6260 -0.6101 -0.5820 -0.5720 -0.5220 -0.5009 -0.4465 -0.4248 -0.3130 -0.3102 -0.2901 -0.2702 -0.2686 -0.2265 -0.2224 -0.2059 -0.1706 -0.1413 -0.1072 -0.0777 -0.0734 -0.0551 -0.0093 0.0027 0.0729 0.0789 0.1377 0.1457 0.1664 0.1689 0.2134 0.2139 0.3048 0.3339 0.3594 0.3727 0.3741 0.3935 0.4037 0.4067 0.4260 0.4343 0.4501 0.5077 0.5111 0.5172 0.5229 0.5394 0.5466 0.5526 0.5602 0.5649 0.5983 0.6101 0.6533 0.7278 0.7456 0.7530 0.7612 0.7920 0.7966 0.8072 0.8281 0.8303 0.8326 0.8369 0.8551 0.8832 0.9147 0.9346 0.9462 0.9531 0.9666 0.9780 0.9854 0.9893 0.9939 1.0159 1.0236 1.0713 1.1083 1.1209 1.1227 1.1344 1.1455 1.1475 1.1632 1.1649 1.1687 1.1912 1.2026 1.2367 1.2493 1.2546 1.2664 1.2885 1.3632 1.3875 1.3979 1.4099 1.4245 1.4522 1.4584 1.4654 1.4697 1.4739 1.5051 1.5062 1.5212 1.5546 1.5704 1.5774 1.5900 1.6052 1.6204 1.6468 1.6564 1.6624 1.6711 1.7121 1.7207 1.7296 1.7318 1.7480 1.7520 1.8145 1.8604 1.8633 1.8778 1.8807 1.8882 1.9076 1.9206 1.9233 1.9373 1.9399 1.9544 1.9694 1.9747 2.0166 2.0357 2.0511 2.0586 2.0927 2.0956 2.1105 2.1297 2.1493 2.1528 2.1561 2.1596 2.1658 2.1790 2.2026 2.2118 2.2155 2.2281 2.2424 2.2599 2.2953 2.3039 2.3234 2.3755 2.3843 2.4026 2.4208 2.4537 2.4734 2.4782 2.4895 2.5005 2.5059 2.5163 2.5289 2.5315 2.5332 2.5357 2.5461 2.5690 2.6144 2.6183 2.6290 2.6379 2.6460 2.6552 2.6583 2.6644 2.6744 2.6769 2.6872 2.6988 2.7104 2.7124 2.7297 2.7400 2.7843 2.7937 2.7999 3.0161 3.0423 3.1471 3.1510 3.1655 3.4153 3.7194 3.7409 4.1746 4.1782 4.2191 4.3585 4.4379 4.4496 4.5833 4.6343 4.6653 4.6813 4.6924 4.8053 4.8671 4.8867 5.3352 5.6842 5.7802 5.8985 5.9052 5.9205 5.9758 6.1424 6.2918 6.3492 6.3569 6.4886 6.5539 6.6765 6.8024 6.8153 7.1392 7.1609 the Fermi energy is 2.4633 ev ! total energy = -4875.92082213 Ry Harris-Foulkes estimate = -4875.92082213 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70542.43878190 Ry hartree contribution = 35810.71470876 Ry xc contribution = -2022.02622772 Ry ewald contribution = 31880.13656669 Ry Dispersion Correction = -2.24531086 Ry smearing contrib. (-TS) = -0.06177711 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell convergence has been achieved in 48 iterations negative rho (up, down): 6.350E-04 4.972E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004499 0.00044358 0.00778380 atom 2 type 1 force = -0.00035792 -0.00002759 0.00783164 atom 3 type 1 force = -0.00024060 0.00013975 0.00609300 atom 4 type 1 force = 0.00000465 0.00006358 0.00741050 atom 5 type 1 force = -0.00172419 0.00276915 -0.01310887 atom 6 type 1 force = -0.00227473 0.00149371 -0.01346663 atom 7 type 1 force = 0.00348034 0.00216687 0.00036696 atom 8 type 1 force = 0.00130252 0.00005796 0.00055877 atom 9 type 1 force = 0.00216145 -0.00143783 0.00081290 atom 10 type 1 force = 0.00125773 -0.00332786 -0.00124326 atom 11 type 1 force = -0.00094035 0.00543374 -0.00186981 atom 12 type 1 force = 0.00301753 -0.00123552 0.00121269 atom 13 type 1 force = -0.00005185 -0.00025923 0.00787986 atom 14 type 1 force = 0.00024104 -0.00000601 0.00784692 atom 15 type 1 force = -0.00016545 0.00004468 0.00633652 atom 16 type 1 force = 0.00000379 0.00009131 0.00623524 atom 17 type 1 force = -0.00251357 0.00247804 -0.01438678 atom 18 type 1 force = -0.00124390 0.00211657 -0.01337817 atom 19 type 1 force = 0.00007466 0.00255993 -0.00067121 atom 20 type 1 force = 0.00074014 -0.00376506 0.00093434 atom 21 type 1 force = -0.00164099 0.00108104 0.00191069 atom 22 type 1 force = -0.00213284 -0.00065504 0.00227557 atom 23 type 1 force = 0.00289874 0.00001643 -0.00282787 atom 24 type 1 force = 0.00384856 -0.00661387 0.00263562 atom 25 type 1 force = -0.00005358 -0.00014394 0.00783624 atom 26 type 1 force = 0.00037172 -0.00000803 0.00780914 atom 27 type 1 force = 0.00007660 0.00024798 0.00617124 atom 28 type 1 force = -0.00008804 0.00007798 0.00630195 atom 29 type 1 force = -0.00182785 0.00217893 -0.01432753 atom 30 type 1 force = -0.00163445 0.00252994 -0.01378914 atom 31 type 1 force = -0.00243770 0.00071562 0.00135734 atom 32 type 1 force = 0.00035220 -0.00293875 0.00016506 atom 33 type 1 force = 0.00256431 -0.00211015 0.00141301 atom 34 type 1 force = 0.00167557 -0.00039571 -0.00048874 atom 35 type 1 force = 0.00239353 0.00185753 -0.00346977 atom 36 type 1 force = -0.00007595 -0.00141332 -0.00136154 atom 37 type 1 force = -0.00004891 0.00032363 0.00780416 atom 38 type 1 force = -0.00022605 -0.00001923 0.00777748 atom 39 type 1 force = 0.00000044 0.00002033 0.00618578 atom 40 type 1 force = -0.00014688 0.00006752 0.00631096 atom 41 type 1 force = -0.00095776 0.00353570 -0.01339060 atom 42 type 1 force = -0.00225285 0.00161429 -0.01422541 atom 43 type 1 force = 0.00110876 0.00276681 0.00122893 atom 44 type 1 force = 0.00188646 -0.00220468 0.00101003 atom 45 type 1 force = 0.00129201 0.00166204 0.00443706 atom 46 type 1 force = -0.00109647 0.00060226 0.00457951 atom 47 type 1 force = -0.00000939 -0.00172986 -0.00408099 atom 48 type 1 force = -0.00257127 0.00042944 -0.00473050 atom 49 type 2 force = 0.00608285 0.00396687 -0.00145479 atom 50 type 2 force = -0.00991411 -0.01289382 -0.00208728 atom 51 type 3 force = -0.00663166 -0.00479319 0.00135128 atom 52 type 3 force = -0.00246981 -0.00124685 0.00078329 atom 53 type 3 force = 0.00074043 -0.00307890 -0.00612209 atom 54 type 3 force = 0.00819810 0.00675122 -0.00016651 Total force = 0.030717 Total SCF correction = 0.000051 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.350E-04 4.972E-04 total stress (Ry/bohr**3) (kbar) P= -29.36 -0.00025735 0.00000037 0.00000722 -37.86 0.05 1.06 0.00000037 -0.00025788 -0.00002401 0.05 -37.93 -3.53 0.00000722 -0.00002401 -0.00008353 1.06 -3.53 -12.29 number of scf cycles = 36 number of bfgs steps = 35 energy old = -4875.9194194953 Ry energy new = -4875.9208221316 Ry CASE: energy _new < energy _old new trust radius = 0.1771676343 bohr new conv_thr = 0.0000000013 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.740094783 3.534503057 5.207403046 Ni 3.499215816 1.783992456 5.214871993 Ni 3.480376184 3.554203910 6.933727598 Ni 1.747746443 1.801321037 6.945557173 Ni 1.704510385 3.572017821 8.599851551 Ni 3.459521335 1.814358582 8.763278689 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.746292915 7.059108505 5.213657068 Ni 3.499510985 5.303673036 5.205568557 Ni 3.490573195 7.103633482 6.945779493 Ni 1.736649019 5.322001578 6.910441300 Ni 1.689434873 7.075999125 8.617607767 Ni 3.473119931 5.355509217 8.594437232 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.261551524 3.536291118 5.210297839 Ni 7.015897605 1.784060900 5.210417353 Ni 7.010966822 3.559464923 6.908777533 Ni 5.228384109 1.795768730 6.942105919 Ni 5.265669328 3.600400373 8.553607132 Ni 6.993891231 1.818488476 8.615968906 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.252457786 7.060614642 5.203261870 Ni 7.015476355 5.304943857 5.200128535 Ni 7.001100556 7.076076342 6.912807041 Ni 5.244854676 5.324538563 6.905230783 Ni 5.264436158 7.072584084 8.619942271 Ni 7.010865917 5.318814276 8.612615354 N 3.701807226 2.190687286 10.768773055 N 2.669107450 2.996887919 11.414315732 H 4.580624930 2.734405077 10.831621838 H 3.874329677 1.297794714 11.258431430 H 2.775498092 2.947087346 12.444901268 H 1.774982910 2.550010715 11.157431419 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001059 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001062 negative rho (up, down): 6.490E-04 5.097E-04 total cpu time spent up to now is 20627.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.810E-04 5.240E-04 total cpu time spent up to now is 20650.1 secs total energy = -4875.92160922 Ry Harris-Foulkes estimate = -4875.92213753 Ry estimated scf accuracy < 0.00594174 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 2.2 negative rho (up, down): 7.055E-04 5.509E-04 total cpu time spent up to now is 20658.5 secs total energy = -4875.92024294 Ry Harris-Foulkes estimate = -4875.92267112 Ry estimated scf accuracy < 0.12663840 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.0 negative rho (up, down): 7.613E-04 6.110E-04 total cpu time spent up to now is 20665.7 secs total energy = -4875.92043097 Ry Harris-Foulkes estimate = -4875.92258507 Ry estimated scf accuracy < 0.19351993 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.0 negative rho (up, down): 7.759E-04 6.281E-04 total cpu time spent up to now is 20672.8 secs total energy = -4875.92086080 Ry Harris-Foulkes estimate = -4875.92223144 Ry estimated scf accuracy < 0.06248475 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.0 negative rho (up, down): 6.502E-04 5.036E-04 total cpu time spent up to now is 20679.9 secs total energy = -4875.92092625 Ry Harris-Foulkes estimate = -4875.92230734 Ry estimated scf accuracy < 0.03249773 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 2.0 negative rho (up, down): 6.468E-04 5.043E-04 total cpu time spent up to now is 20687.9 secs total energy = -4875.92125260 Ry Harris-Foulkes estimate = -4875.92228488 Ry estimated scf accuracy < 0.01848847 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.0 negative rho (up, down): 6.436E-04 5.010E-04 total cpu time spent up to now is 20695.0 secs total energy = -4875.92177637 Ry Harris-Foulkes estimate = -4875.92183456 Ry estimated scf accuracy < 0.00078621 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 2.0 negative rho (up, down): 6.434E-04 5.032E-04 total cpu time spent up to now is 20702.9 secs total energy = -4875.92180935 Ry Harris-Foulkes estimate = -4875.92186021 Ry estimated scf accuracy < 0.00104726 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 1.3 negative rho (up, down): 6.433E-04 5.044E-04 total cpu time spent up to now is 20710.3 secs total energy = -4875.92180200 Ry Harris-Foulkes estimate = -4875.92190417 Ry estimated scf accuracy < 0.00193620 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 1.4 negative rho (up, down): 6.400E-04 5.000E-04 total cpu time spent up to now is 20717.7 secs total energy = -4875.92184141 Ry Harris-Foulkes estimate = -4875.92186709 Ry estimated scf accuracy < 0.00021891 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-08, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 4.998E-04 total cpu time spent up to now is 20724.8 secs total energy = -4875.92183530 Ry Harris-Foulkes estimate = -4875.92188662 Ry estimated scf accuracy < 0.00080558 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-08, avg # of iterations = 2.0 negative rho (up, down): 6.396E-04 5.011E-04 total cpu time spent up to now is 20732.6 secs total energy = -4875.92185160 Ry Harris-Foulkes estimate = -4875.92188125 Ry estimated scf accuracy < 0.00167926 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-08, avg # of iterations = 1.0 negative rho (up, down): 6.391E-04 5.008E-04 total cpu time spent up to now is 20739.7 secs total energy = -4875.92186719 Ry Harris-Foulkes estimate = -4875.92187430 Ry estimated scf accuracy < 0.00074488 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-08, avg # of iterations = 1.0 negative rho (up, down): 6.386E-04 5.003E-04 total cpu time spent up to now is 20746.8 secs total energy = -4875.92187131 Ry Harris-Foulkes estimate = -4875.92187315 Ry estimated scf accuracy < 0.00006312 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.382E-04 4.997E-04 total cpu time spent up to now is 20753.9 secs total energy = -4875.92187092 Ry Harris-Foulkes estimate = -4875.92187417 Ry estimated scf accuracy < 0.00007333 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.996E-04 total cpu time spent up to now is 20761.2 secs total energy = -4875.92187122 Ry Harris-Foulkes estimate = -4875.92187448 Ry estimated scf accuracy < 0.00013089 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.998E-04 total cpu time spent up to now is 20768.3 secs total energy = -4875.92187246 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00006372 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 4.997E-04 total cpu time spent up to now is 20775.5 secs total energy = -4875.92187370 Ry Harris-Foulkes estimate = -4875.92187420 Ry estimated scf accuracy < 0.00000907 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 1.5 negative rho (up, down): 6.378E-04 4.998E-04 total cpu time spent up to now is 20782.9 secs total energy = -4875.92187394 Ry Harris-Foulkes estimate = -4875.92187457 Ry estimated scf accuracy < 0.00001443 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.0 negative rho (up, down): 6.377E-04 4.997E-04 total cpu time spent up to now is 20790.8 secs total energy = -4875.92187433 Ry Harris-Foulkes estimate = -4875.92187443 Ry estimated scf accuracy < 0.00000183 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.2 negative rho (up, down): 6.376E-04 4.996E-04 total cpu time spent up to now is 20798.1 secs total energy = -4875.92187435 Ry Harris-Foulkes estimate = -4875.92187449 Ry estimated scf accuracy < 0.00000251 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.994E-04 total cpu time spent up to now is 20805.3 secs total energy = -4875.92187434 Ry Harris-Foulkes estimate = -4875.92187448 Ry estimated scf accuracy < 0.00000199 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.994E-04 total cpu time spent up to now is 20812.5 secs total energy = -4875.92187418 Ry Harris-Foulkes estimate = -4875.92187468 Ry estimated scf accuracy < 0.00003292 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 4.994E-04 total cpu time spent up to now is 20819.6 secs total energy = -4875.92187444 Ry Harris-Foulkes estimate = -4875.92187447 Ry estimated scf accuracy < 0.00000314 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.994E-04 total cpu time spent up to now is 20826.8 secs total energy = -4875.92187446 Ry Harris-Foulkes estimate = -4875.92187448 Ry estimated scf accuracy < 0.00000096 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.993E-04 total cpu time spent up to now is 20834.0 secs total energy = -4875.92187446 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000084 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.993E-04 total cpu time spent up to now is 20841.2 secs total energy = -4875.92187447 Ry Harris-Foulkes estimate = -4875.92187449 Ry estimated scf accuracy < 0.00000066 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.993E-04 total cpu time spent up to now is 20848.4 secs total energy = -4875.92187449 Ry Harris-Foulkes estimate = -4875.92187449 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20855.6 secs total energy = -4875.92187449 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20862.9 secs total energy = -4875.92187449 Ry Harris-Foulkes estimate = -4875.92187449 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20870.1 secs total energy = -4875.92187449 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20877.2 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20884.3 secs total energy = -4875.92187449 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20891.5 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20898.7 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20905.8 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.36E-12, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20913.0 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.36E-12, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20920.3 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.19E-12, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20927.7 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20934.9 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20942.0 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 9.2E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20949.1 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-12, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20956.2 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-12, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20963.4 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-12, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20970.6 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.95E-13, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20977.9 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20985.0 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 total cpu time spent up to now is 20992.2 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.991E-04 total cpu time spent up to now is 20999.3 secs total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 4.992E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7155 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6516 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6543 constr: 0.0000 atom: 5 charge: 7.3420 magn: 0.6131 constr: 0.0000 atom: 6 charge: 7.3420 magn: 0.6215 constr: 0.0000 atom: 7 charge: 7.3288 magn: 0.6084 constr: 0.0000 atom: 8 charge: 7.3320 magn: 0.6193 constr: 0.0000 atom: 9 charge: 7.2752 magn: 0.6379 constr: 0.0000 atom: 10 charge: 7.2908 magn: 0.6285 constr: 0.0000 atom: 11 charge: 7.0571 magn: 0.6832 constr: 0.0000 atom: 12 charge: 7.1844 magn: 0.5890 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7164 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6511 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6451 constr: 0.0000 atom: 17 charge: 7.3423 magn: 0.6185 constr: 0.0000 atom: 18 charge: 7.3423 magn: 0.6094 constr: 0.0000 atom: 19 charge: 7.3317 magn: 0.6143 constr: 0.0000 atom: 20 charge: 7.3263 magn: 0.6179 constr: 0.0000 atom: 21 charge: 7.3002 magn: 0.6288 constr: 0.0000 atom: 22 charge: 7.2690 magn: 0.6264 constr: 0.0000 atom: 23 charge: 7.2621 magn: 0.7048 constr: 0.0000 atom: 24 charge: 7.2240 magn: 0.6877 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7206 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7174 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6513 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6459 constr: 0.0000 atom: 29 charge: 7.3424 magn: 0.6131 constr: 0.0000 atom: 30 charge: 7.3420 magn: 0.6221 constr: 0.0000 atom: 31 charge: 7.3318 magn: 0.6068 constr: 0.0000 atom: 32 charge: 7.3295 magn: 0.6219 constr: 0.0000 atom: 33 charge: 7.2876 magn: 0.6341 constr: 0.0000 atom: 34 charge: 7.3136 magn: 0.6401 constr: 0.0000 atom: 35 charge: 7.2404 magn: 0.6759 constr: 0.0000 atom: 36 charge: 7.2907 magn: 0.6847 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7183 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 39 charge: 7.3375 magn: 0.6504 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6445 constr: 0.0000 atom: 41 charge: 7.3422 magn: 0.6146 constr: 0.0000 atom: 42 charge: 7.3424 magn: 0.6118 constr: 0.0000 atom: 43 charge: 7.3289 magn: 0.6096 constr: 0.0000 atom: 44 charge: 7.3260 magn: 0.6202 constr: 0.0000 atom: 45 charge: 7.3008 magn: 0.6327 constr: 0.0000 atom: 46 charge: 7.2974 magn: 0.6317 constr: 0.0000 atom: 47 charge: 7.2745 magn: 0.7002 constr: 0.0000 atom: 48 charge: 7.2828 magn: 0.7031 constr: 0.0000 atom: 49 charge: 0.2685 magn: -0.0003 constr: 0.0000 atom: 50 charge: 0.3501 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.0187 magn: -0.0009 constr: 0.0000 atom: 52 charge: 0.0721 magn: 0.0001 constr: 0.0000 atom: 53 charge: 0.1137 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.5788 magn: -0.0009 constr: 0.0000 total cpu time spent up to now is 21006.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5853 -13.5277 -7.2455 -7.0675 -6.5293 -5.8820 -5.5378 -4.2315 -3.6977 -3.6903 -3.6844 -3.6763 -3.0452 -2.9328 -2.9313 -2.9216 -2.8585 -2.6321 -2.4392 -2.4324 -2.4184 -2.4126 -2.2382 -2.2171 -2.2141 -2.1591 -2.1582 -2.1553 -2.1158 -2.1157 -2.0293 -2.0269 -2.0213 -1.9501 -1.7712 -1.7625 -1.7532 -1.7186 -1.7185 -1.5310 -1.4934 -1.4923 -1.4917 -1.4168 -1.3744 -1.3717 -1.3646 -1.3480 -1.3460 -1.3412 -1.2323 -1.2303 -1.2178 -1.2126 -1.2023 -1.1900 -1.0259 -0.9354 -0.9328 -0.9302 -0.9276 -0.9250 -0.9175 -0.9171 -0.9115 -0.7944 -0.7887 -0.7838 -0.7810 -0.7803 -0.7733 -0.7671 -0.7657 -0.7574 -0.7548 -0.7012 -0.6996 -0.6977 -0.6942 -0.6771 -0.6714 -0.6602 -0.6228 -0.6121 -0.5833 -0.5830 -0.5811 -0.5794 -0.4986 -0.4121 -0.4074 -0.3989 -0.3827 -0.3551 -0.3483 -0.3422 -0.3376 -0.2236 -0.2140 -0.2132 -0.1999 -0.1867 -0.1574 -0.1432 -0.1371 -0.1286 -0.0697 -0.0636 -0.0615 -0.0564 -0.0520 -0.0449 -0.0351 -0.0319 0.0088 0.0240 0.0398 0.0421 0.0554 0.0689 0.0816 0.0904 0.0987 0.1608 0.1719 0.1811 0.1831 0.1878 0.1953 0.2061 0.2243 0.3305 0.3336 0.3389 0.3601 0.3745 0.3768 0.5044 0.5255 0.5316 0.5478 0.5565 0.6054 0.6276 0.6284 0.6289 0.6294 0.6496 0.6710 0.6844 0.6879 0.7001 0.7125 0.7168 0.7220 0.7262 0.7388 0.7557 0.7978 0.8065 0.8251 0.8412 0.8427 0.8531 0.8776 0.9055 0.9106 0.9132 0.9216 0.9332 0.9381 0.9412 0.9454 0.9482 0.9768 0.9869 1.0031 1.0182 1.0284 1.0323 1.0335 1.0423 1.0470 1.0530 1.0960 1.1160 1.1223 1.1270 1.1459 1.1479 1.1569 1.1592 1.1713 1.1955 1.1997 1.2031 1.2115 1.2558 1.3053 1.3101 1.3156 1.3517 1.3585 1.3704 1.3726 1.3751 1.3780 1.3819 1.3857 1.3880 1.3948 1.4853 1.5323 1.5395 1.5409 1.5538 1.5679 1.5730 1.5796 1.5957 1.6311 1.6468 1.6818 1.6849 1.7092 1.7177 1.7203 1.7221 1.7359 1.7386 1.7426 1.7751 1.7765 1.7947 1.8063 1.8129 1.8661 1.8730 1.8761 1.8851 1.8889 1.8929 1.8969 1.9017 1.9038 1.9111 1.9242 1.9945 1.9974 2.0105 2.0109 2.0157 2.0182 2.0220 2.0245 2.0461 2.0479 2.0852 2.2840 2.2844 2.6162 2.6250 2.6325 2.6420 2.6664 2.6946 2.7224 2.7706 3.2260 3.2584 3.2658 3.2792 3.3486 3.4098 3.4313 3.4388 3.4454 3.7425 3.7542 3.7749 3.9482 4.3439 4.9831 5.3131 5.3231 5.3252 5.3440 5.3892 5.6049 5.9745 6.5155 6.5656 6.6769 6.8821 6.8889 6.9694 6.9804 7.0112 7.0112 7.0628 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5853 -13.5278 -7.2474 -7.0665 -6.1793 -5.8583 -5.2220 -5.1470 -4.2729 -3.9284 -3.4377 -3.4348 -3.1176 -2.8913 -2.8127 -2.8023 -2.7927 -2.7011 -2.5492 -2.5398 -2.4995 -2.4666 -2.2553 -2.2441 -2.1990 -2.1187 -2.0935 -2.0362 -2.0295 -1.9321 -1.9132 -1.9007 -1.8822 -1.8502 -1.7055 -1.6570 -1.6365 -1.6157 -1.6050 -1.5793 -1.5631 -1.5562 -1.5374 -1.4479 -1.4253 -1.3632 -1.3342 -1.3285 -1.3206 -1.3148 -1.3042 -1.2831 -1.2654 -1.2260 -1.2183 -1.2051 -1.1786 -1.1683 -1.1422 -1.1276 -1.1249 -1.1126 -1.0620 -1.0459 -1.0340 -0.9589 -0.8776 -0.8711 -0.8041 -0.7979 -0.7624 -0.7500 -0.7468 -0.7451 -0.7381 -0.7351 -0.7300 -0.7206 -0.6743 -0.6210 -0.5614 -0.5460 -0.5211 -0.5102 -0.4889 -0.4724 -0.4487 -0.4418 -0.3865 -0.3773 -0.3550 -0.3488 -0.3456 -0.3407 -0.3164 -0.3110 -0.2940 -0.2781 -0.2404 -0.2047 -0.1988 -0.1409 -0.0971 -0.0939 -0.0704 -0.0687 -0.0626 -0.0556 -0.0500 -0.0416 -0.0287 -0.0173 0.0176 0.0253 0.0571 0.0727 0.0806 0.0982 0.1042 0.1245 0.1474 0.1555 0.1604 0.1697 0.1723 0.1775 0.2069 0.2190 0.2667 0.2806 0.2943 0.3021 0.3076 0.3140 0.3206 0.3305 0.3522 0.3639 0.3803 0.4658 0.4758 0.4914 0.5004 0.5187 0.5255 0.5286 0.5336 0.5406 0.5498 0.5657 0.5710 0.5781 0.6108 0.6138 0.6745 0.7322 0.7365 0.7543 0.7638 0.7650 0.7804 0.7812 0.7908 0.7934 0.7982 0.8072 0.8176 0.8428 0.9189 0.9308 0.9389 0.9423 0.9786 0.9895 0.9957 1.0085 1.0506 1.0673 1.0758 1.0795 1.0907 1.1152 1.1431 1.1580 1.1622 1.1827 1.1870 1.2087 1.2471 1.2551 1.2801 1.2855 1.2961 1.3064 1.3191 1.3231 1.3339 1.3461 1.3527 1.3582 1.3773 1.3888 1.4131 1.4184 1.4211 1.4316 1.4349 1.4431 1.4576 1.5117 1.5168 1.5291 1.5343 1.5436 1.5470 1.5535 1.5578 1.5888 1.6068 1.6089 1.6349 1.6388 1.6425 1.6490 1.6825 1.7021 1.7081 1.7132 1.7161 1.7195 1.7335 1.7379 1.7433 1.7549 1.7618 1.7659 1.7742 1.7946 1.8015 1.8152 1.8203 1.8274 1.8308 1.8360 1.8442 1.8633 1.8642 1.8945 1.9009 1.9094 1.9118 1.9272 1.9455 1.9958 2.0187 2.0260 2.0432 2.0597 2.1213 2.2981 2.3036 2.3454 2.3503 2.4972 2.5044 2.5478 2.5758 2.5865 2.7546 2.9794 3.5247 3.5725 3.7284 3.7594 3.7992 3.8664 4.0500 4.1981 4.7437 4.8297 4.9217 5.1051 5.1143 5.1463 5.2875 5.3663 5.4270 5.6524 5.7792 6.1404 6.2160 6.3257 6.6831 6.8085 6.8510 6.9412 7.0366 7.1393 7.2781 7.3653 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5852 -13.5285 -7.2483 -7.0687 -5.8884 -5.7849 -4.9076 -4.8391 -4.8340 -4.0195 -4.0088 -3.9659 -3.6601 -3.3326 -3.0233 -2.9318 -2.7110 -2.5493 -2.3363 -2.2797 -2.2710 -2.0391 -2.0153 -2.0113 -2.0026 -1.9615 -1.9337 -1.9096 -1.8693 -1.8582 -1.8413 -1.8282 -1.7989 -1.7572 -1.6205 -1.6176 -1.5931 -1.5855 -1.5557 -1.5536 -1.5342 -1.4675 -1.4627 -1.4554 -1.4442 -1.4391 -1.4156 -1.4018 -1.3843 -1.3806 -1.3712 -1.3535 -1.3231 -1.3219 -1.3150 -1.3095 -1.2664 -1.2374 -1.2310 -1.2074 -1.1595 -1.1554 -1.0229 -1.0218 -0.9942 -0.9840 -0.9696 -0.8999 -0.8947 -0.8590 -0.8440 -0.8336 -0.7860 -0.7780 -0.7684 -0.7476 -0.7159 -0.7042 -0.6200 -0.5690 -0.5568 -0.5517 -0.5483 -0.5418 -0.5310 -0.5124 -0.4687 -0.4587 -0.4431 -0.4409 -0.4383 -0.3845 -0.3626 -0.3621 -0.2629 -0.2324 -0.2289 -0.1694 -0.1461 -0.1389 -0.1295 -0.0983 -0.0930 -0.0890 -0.0683 -0.0621 -0.0550 -0.0319 -0.0155 0.0024 0.0071 0.0111 0.0128 0.0192 0.0885 0.0947 0.1196 0.1256 0.1342 0.1495 0.1572 0.1619 0.1766 0.1834 0.1896 0.2149 0.2204 0.2355 0.2407 0.2566 0.2772 0.2857 0.2928 0.3008 0.3049 0.3411 0.3472 0.3519 0.3570 0.3634 0.4337 0.4558 0.4753 0.4902 0.4951 0.5168 0.5178 0.5433 0.5618 0.5747 0.5862 0.5869 0.5928 0.5979 0.6060 0.6211 0.6380 0.6826 0.7307 0.7430 0.7864 0.7894 0.7944 0.8087 0.8202 0.8250 0.8294 0.8343 0.8423 0.8479 0.8517 0.8939 0.9234 0.9323 0.9489 0.9565 0.9931 1.0066 1.0127 1.0157 1.0239 1.0912 1.0952 1.0975 1.1122 1.1324 1.1485 1.1804 1.1897 1.1923 1.2266 1.2362 1.2392 1.2428 1.2545 1.2589 1.2618 1.2644 1.2918 1.3090 1.3176 1.3514 1.3632 1.4108 1.4145 1.4238 1.4297 1.4339 1.4360 1.4692 1.4776 1.4893 1.4926 1.4951 1.5121 1.5229 1.5297 1.5423 1.5580 1.5626 1.5972 1.6175 1.6437 1.6581 1.6737 1.6780 1.7218 1.7417 1.7480 1.7613 1.7692 1.7809 1.7831 1.7885 1.8035 1.8133 1.8146 1.8200 1.8254 1.8327 1.8484 1.8675 1.8825 1.8846 1.8941 1.9008 1.9033 1.9045 1.9132 1.9171 1.9208 1.9235 1.9322 1.9346 1.9399 1.9683 2.0004 2.0044 2.0178 2.0633 2.4990 2.5611 2.6134 2.6152 2.7211 3.0574 3.2790 3.2987 3.7100 3.7296 3.9270 4.0270 4.0438 4.0591 4.3045 4.3289 4.4044 4.4183 4.4518 4.5958 4.6004 4.6427 5.2649 5.4690 5.6188 5.6509 5.6714 5.6841 5.7547 6.0286 6.0861 6.0893 6.2297 6.4442 6.5099 6.5930 6.6429 6.6907 6.9382 6.9722 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5853 -13.5285 -7.2464 -7.0695 -6.1779 -5.8466 -5.2237 -5.1486 -4.2762 -3.9310 -3.4355 -3.4348 -3.1289 -2.8749 -2.8143 -2.8010 -2.7910 -2.7060 -2.5488 -2.5395 -2.5010 -2.4592 -2.2551 -2.2448 -2.1976 -2.1172 -2.0963 -2.0383 -2.0330 -1.9338 -1.9106 -1.9003 -1.8858 -1.8429 -1.7039 -1.6573 -1.6367 -1.6156 -1.6046 -1.5779 -1.5685 -1.5562 -1.5358 -1.4468 -1.4289 -1.3638 -1.3301 -1.3273 -1.3223 -1.3172 -1.3023 -1.2824 -1.2658 -1.2265 -1.2181 -1.2053 -1.1794 -1.1664 -1.1438 -1.1308 -1.1246 -1.1139 -1.0636 -1.0457 -1.0332 -0.9592 -0.8783 -0.8702 -0.8020 -0.7981 -0.7646 -0.7540 -0.7484 -0.7460 -0.7375 -0.7336 -0.7289 -0.7194 -0.6771 -0.6121 -0.5608 -0.5468 -0.5219 -0.5127 -0.4889 -0.4727 -0.4469 -0.4433 -0.3866 -0.3772 -0.3524 -0.3487 -0.3471 -0.3396 -0.3192 -0.3101 -0.2947 -0.2786 -0.2423 -0.2050 -0.1987 -0.1398 -0.0947 -0.0910 -0.0695 -0.0682 -0.0654 -0.0577 -0.0540 -0.0446 -0.0267 -0.0180 0.0122 0.0281 0.0583 0.0702 0.0798 0.1010 0.1049 0.1177 0.1502 0.1581 0.1654 0.1697 0.1725 0.1789 0.2062 0.2161 0.2650 0.2805 0.2964 0.3015 0.3034 0.3125 0.3230 0.3314 0.3493 0.3588 0.3804 0.4643 0.4792 0.4907 0.4996 0.5146 0.5208 0.5338 0.5389 0.5438 0.5467 0.5656 0.5737 0.5785 0.6079 0.6167 0.6780 0.7300 0.7436 0.7522 0.7615 0.7677 0.7807 0.7838 0.7899 0.7931 0.7985 0.8080 0.8136 0.8414 0.9184 0.9317 0.9391 0.9431 0.9773 0.9897 0.9943 1.0131 1.0533 1.0661 1.0752 1.0795 1.0898 1.1140 1.1424 1.1606 1.1611 1.1774 1.1907 1.2068 1.2463 1.2566 1.2787 1.2855 1.2963 1.3056 1.3213 1.3231 1.3353 1.3446 1.3528 1.3601 1.3702 1.3881 1.4131 1.4178 1.4212 1.4294 1.4348 1.4459 1.4572 1.5106 1.5178 1.5279 1.5345 1.5423 1.5480 1.5513 1.5573 1.5917 1.6073 1.6136 1.6349 1.6382 1.6425 1.6478 1.6817 1.7008 1.7069 1.7136 1.7150 1.7206 1.7341 1.7383 1.7451 1.7532 1.7613 1.7665 1.7775 1.7929 1.8018 1.8165 1.8199 1.8271 1.8306 1.8355 1.8443 1.8579 1.8642 1.8962 1.9037 1.9104 1.9115 1.9262 1.9448 1.9987 2.0183 2.0228 2.0445 2.0608 2.1216 2.2959 2.3062 2.3449 2.3499 2.4932 2.5071 2.5311 2.5836 2.5946 2.7539 2.9802 3.5359 3.5634 3.7331 3.7556 3.7945 3.8436 4.0486 4.2105 4.7616 4.8132 4.9302 5.1057 5.1128 5.1436 5.2212 5.3735 5.4673 5.6054 5.7987 6.1263 6.2167 6.3188 6.6646 6.8360 6.8625 6.8948 7.0403 7.1642 7.2923 7.3487 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5852 -13.5284 -7.2481 -7.0687 -5.8878 -5.7857 -4.9086 -4.8412 -4.8310 -4.0191 -4.0070 -3.9665 -3.6620 -3.3339 -3.0190 -2.9303 -2.7172 -2.5479 -2.3364 -2.2784 -2.2724 -2.0357 -2.0144 -2.0122 -2.0056 -1.9622 -1.9324 -1.9094 -1.8691 -1.8607 -1.8391 -1.8281 -1.7990 -1.7572 -1.6200 -1.6175 -1.5964 -1.5780 -1.5579 -1.5547 -1.5333 -1.4705 -1.4633 -1.4463 -1.4450 -1.4407 -1.4195 -1.3999 -1.3857 -1.3827 -1.3712 -1.3480 -1.3238 -1.3221 -1.3153 -1.3093 -1.2661 -1.2395 -1.2316 -1.2084 -1.1599 -1.1570 -1.0241 -1.0216 -0.9947 -0.9836 -0.9704 -0.9051 -0.8890 -0.8596 -0.8450 -0.8325 -0.7885 -0.7750 -0.7679 -0.7477 -0.7143 -0.7005 -0.6162 -0.5661 -0.5587 -0.5531 -0.5485 -0.5442 -0.5301 -0.5193 -0.4725 -0.4540 -0.4458 -0.4421 -0.4383 -0.3833 -0.3637 -0.3628 -0.2592 -0.2337 -0.2297 -0.1678 -0.1501 -0.1406 -0.1297 -0.0982 -0.0900 -0.0864 -0.0738 -0.0637 -0.0558 -0.0289 -0.0192 0.0020 0.0073 0.0125 0.0173 0.0184 0.0983 0.1030 0.1083 0.1206 0.1337 0.1526 0.1599 0.1702 0.1795 0.1857 0.1970 0.2101 0.2183 0.2211 0.2327 0.2546 0.2747 0.2858 0.2878 0.2969 0.3253 0.3424 0.3447 0.3557 0.3571 0.3662 0.4314 0.4597 0.4730 0.4898 0.4931 0.5132 0.5227 0.5480 0.5608 0.5824 0.5859 0.5884 0.5923 0.5955 0.6056 0.6191 0.6345 0.6774 0.7257 0.7485 0.7725 0.7832 0.7873 0.8127 0.8204 0.8220 0.8345 0.8431 0.8466 0.8513 0.8704 0.8960 0.9235 0.9282 0.9372 0.9657 0.9907 1.0038 1.0093 1.0150 1.0347 1.0862 1.1023 1.1091 1.1100 1.1168 1.1453 1.1821 1.1862 1.1941 1.2231 1.2382 1.2389 1.2428 1.2515 1.2588 1.2616 1.2664 1.2941 1.3086 1.3109 1.3529 1.3605 1.4120 1.4158 1.4244 1.4290 1.4381 1.4418 1.4685 1.4852 1.4887 1.4921 1.4970 1.5035 1.5233 1.5309 1.5420 1.5454 1.5616 1.5965 1.6204 1.6480 1.6591 1.6733 1.6816 1.7215 1.7401 1.7462 1.7580 1.7690 1.7802 1.7852 1.7894 1.8053 1.8122 1.8147 1.8189 1.8266 1.8309 1.8464 1.8686 1.8831 1.8857 1.8939 1.8997 1.9029 1.9044 1.9119 1.9147 1.9207 1.9235 1.9336 1.9356 1.9413 1.9652 2.0035 2.0098 2.0173 2.0542 2.4946 2.5676 2.6082 2.6153 2.7288 3.0429 3.2759 3.2961 3.7185 3.7231 3.9241 4.0371 4.0558 4.0811 4.3021 4.3216 4.3856 4.4379 4.4512 4.5719 4.5989 4.6270 5.2608 5.5440 5.6220 5.6594 5.6727 5.6847 5.7746 6.0231 6.0865 6.0933 6.1959 6.4093 6.5115 6.5934 6.6019 6.6821 6.9576 6.9653 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5760 -13.5229 -7.2406 -7.0609 -6.5798 -5.8882 -5.5802 -4.2644 -3.7042 -3.6989 -3.6932 -3.6856 -3.0070 -2.9115 -2.9100 -2.9007 -2.8153 -2.5315 -2.1014 -2.0942 -2.0704 -2.0642 -1.9627 -1.9190 -1.9179 -1.9112 -1.9060 -1.9034 -1.8919 -1.8620 -1.8591 -1.8495 -1.8486 -1.8073 -1.3809 -1.3654 -1.2333 -1.2012 -1.1746 -1.1730 -1.1723 -1.1586 -1.1586 -1.0598 -1.0582 -1.0520 -1.0120 -0.8640 -0.8634 -0.8560 -0.8495 -0.8252 -0.7826 -0.7805 -0.7516 -0.7130 -0.6012 -0.5511 -0.5493 -0.5258 -0.5202 -0.4260 -0.3420 -0.3405 -0.3348 -0.3277 -0.2561 -0.2501 -0.2421 -0.2390 -0.2234 -0.2196 -0.2171 -0.2122 -0.2037 -0.1951 -0.1482 -0.1386 -0.1308 -0.1131 -0.1009 -0.0982 -0.0947 -0.0559 -0.0319 -0.0318 -0.0316 -0.0304 0.0959 0.1002 0.1105 0.1235 0.1263 0.1352 0.1390 0.1423 0.1445 0.3053 0.3120 0.3356 0.3412 0.3844 0.4082 0.4232 0.4305 0.4614 0.4715 0.4822 0.5037 0.5159 0.5250 0.5307 0.5409 0.5544 0.6113 0.6330 0.6379 0.6461 0.6508 0.6612 0.7006 0.7414 0.7465 0.7490 0.7553 0.7648 0.7726 0.8055 0.8077 0.8169 0.8347 0.9209 0.9436 0.9555 0.9746 0.9770 0.9840 0.9847 0.9978 1.0841 1.0857 1.1565 1.2101 1.2851 1.2905 1.3053 1.3170 1.3347 1.3429 1.3436 1.3437 1.3446 1.3455 1.3600 1.3874 1.3929 1.4063 1.4083 1.4102 1.4223 1.4264 1.4393 1.4642 1.5034 1.5083 1.5145 1.5172 1.5267 1.5310 1.5371 1.5723 1.5911 1.6047 1.6243 1.6293 1.6307 1.6451 1.6479 1.6525 1.6585 1.6858 1.7020 1.7094 1.7113 1.7453 1.7478 1.7557 1.7689 1.7717 1.7862 1.7899 1.7984 1.8111 1.8323 1.8457 1.8497 1.8550 1.8621 1.9054 1.9150 1.9487 1.9675 1.9702 1.9935 1.9974 2.0525 2.0853 2.0979 2.1064 2.1145 2.1160 2.1211 2.1235 2.1265 2.1332 2.1378 2.1576 2.1951 2.1980 2.2099 2.2520 2.2852 2.3218 2.4015 2.4436 2.4436 2.4666 2.4930 2.4968 2.4979 2.5099 2.5157 2.5208 2.5264 2.5279 2.5333 2.5402 2.5515 2.5532 2.5777 2.5784 2.6330 2.6425 2.6493 2.6545 2.6582 2.6599 2.6658 2.7588 2.7773 2.7793 2.7796 2.7984 2.8030 2.8096 2.8105 2.8125 2.8218 2.9390 2.9827 2.9939 3.0158 3.1012 3.1204 3.1891 3.1977 3.2058 3.2260 3.4232 3.6668 3.6752 3.6834 3.7415 3.8999 3.9085 3.9152 3.9267 4.1738 4.1847 4.2038 4.2905 4.3918 4.9862 5.3463 5.3508 5.5589 5.5881 5.6363 5.8217 5.9811 6.4930 6.6677 6.7702 6.9677 6.9729 7.0297 7.0768 7.1308 7.2078 7.2107 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5759 -13.5230 -7.2427 -7.0598 -6.2283 -5.8604 -5.2673 -5.1911 -4.3064 -3.9547 -3.4297 -3.4274 -3.1067 -2.8262 -2.7337 -2.7207 -2.7194 -2.6224 -2.4240 -2.3296 -2.3251 -2.2976 -1.9361 -1.9335 -1.9117 -1.8860 -1.8664 -1.7676 -1.7075 -1.6724 -1.6674 -1.6611 -1.5146 -1.4969 -1.3405 -1.2259 -1.2168 -1.2064 -1.1992 -1.1802 -1.0972 -1.0685 -1.0655 -1.0602 -1.0410 -1.0325 -0.9925 -0.8715 -0.8582 -0.8095 -0.7982 -0.7851 -0.7662 -0.7632 -0.7578 -0.7462 -0.7425 -0.6955 -0.6901 -0.6772 -0.6683 -0.6507 -0.5940 -0.5644 -0.4843 -0.4609 -0.3678 -0.3455 -0.3366 -0.3284 -0.3084 -0.2764 -0.2707 -0.2496 -0.2342 -0.2237 -0.2181 -0.2151 -0.1803 -0.1085 -0.0023 0.0197 0.0255 0.0503 0.0550 0.0588 0.0738 0.0909 0.1275 0.1400 0.1442 0.1584 0.1803 0.1816 0.1867 0.1886 0.2757 0.2818 0.3124 0.3420 0.4258 0.4458 0.4628 0.4644 0.4735 0.4850 0.4986 0.5003 0.5178 0.5218 0.5337 0.5385 0.5817 0.6003 0.6273 0.6403 0.6438 0.6492 0.6990 0.7024 0.7330 0.7370 0.7379 0.7468 0.7713 0.7918 0.7997 0.8185 0.8266 0.8452 0.9216 0.9327 0.9394 0.9627 0.9676 0.9747 0.9961 1.0132 1.0851 1.0898 1.0932 1.1257 1.1343 1.1408 1.1483 1.1523 1.1678 1.1759 1.1890 1.1924 1.2099 1.2244 1.2454 1.2547 1.2677 1.3353 1.3390 1.3531 1.3586 1.3643 1.3811 1.4064 1.4097 1.4125 1.4253 1.4393 1.5008 1.5013 1.5135 1.5349 1.5467 1.5526 1.5738 1.5769 1.6095 1.6179 1.6398 1.6922 1.7027 1.7084 1.7126 1.7318 1.7649 1.7860 1.8013 1.8074 1.8292 1.8341 1.8450 1.8647 1.8712 1.9020 1.9186 1.9467 1.9557 1.9925 1.9956 1.9970 2.0070 2.0323 2.0540 2.0562 2.0710 2.0980 2.1029 2.1227 2.1252 2.1374 2.1649 2.1700 2.1871 2.1905 2.1974 2.2038 2.2073 2.2085 2.2264 2.2473 2.2886 2.3044 2.3371 2.3424 2.3479 2.3527 2.3656 2.3800 2.3869 2.3962 2.4015 2.4118 2.4157 2.4288 2.4331 2.4407 2.4550 2.4719 2.5041 2.5079 2.5204 2.5416 2.5557 2.5667 2.5685 2.5781 2.5810 2.5938 2.5980 2.6227 2.6230 2.6617 2.6653 2.6676 2.6866 2.7254 2.7805 2.8075 2.8136 2.8576 2.9067 2.9134 2.9257 2.9369 2.9412 3.0357 3.0495 3.0586 3.1055 3.1484 3.2587 3.4434 3.7957 3.8544 3.9723 4.1007 4.1178 4.1526 4.3186 4.5766 4.9335 5.0038 5.0607 5.3593 5.4148 5.4412 5.4493 5.5473 5.5919 5.8220 6.0174 6.1962 6.3214 6.3392 6.8300 6.8969 6.9123 7.0069 7.1548 7.2399 7.3363 7.3736 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5758 -13.5236 -7.2436 -7.0620 -5.9120 -5.8087 -4.9487 -4.8774 -4.8724 -4.0361 -4.0266 -3.9763 -3.6724 -3.2819 -2.9710 -2.8824 -2.6053 -2.3822 -2.2092 -2.1094 -2.1001 -1.7172 -1.6968 -1.6952 -1.6848 -1.6722 -1.6281 -1.6102 -1.6068 -1.5802 -1.5716 -1.5162 -1.4976 -1.4663 -1.2084 -1.2044 -1.1961 -1.1864 -1.1701 -1.1662 -1.0782 -1.0726 -1.0436 -1.0152 -1.0061 -1.0046 -0.9841 -0.9749 -0.9551 -0.9421 -0.9299 -0.9078 -0.8413 -0.8390 -0.8080 -0.7878 -0.7734 -0.7519 -0.7448 -0.6781 -0.6340 -0.6306 -0.6228 -0.5976 -0.5821 -0.5787 -0.5295 -0.5017 -0.4413 -0.4283 -0.3132 -0.3085 -0.2930 -0.2756 -0.2687 -0.2291 -0.2232 -0.2192 -0.1720 -0.1432 -0.1132 -0.0768 -0.0743 -0.0582 -0.0036 0.0025 0.0742 0.0748 0.1415 0.1428 0.1646 0.1698 0.2131 0.2133 0.2989 0.3347 0.3631 0.3711 0.3734 0.3929 0.4021 0.4037 0.4263 0.4288 0.4483 0.5087 0.5129 0.5180 0.5265 0.5355 0.5440 0.5504 0.5513 0.5628 0.5867 0.6216 0.6451 0.7275 0.7458 0.7501 0.7567 0.7817 0.7970 0.8056 0.8168 0.8269 0.8394 0.8492 0.8620 0.8746 0.9160 0.9214 0.9525 0.9570 0.9580 0.9763 0.9849 0.9871 0.9899 1.0041 1.0351 1.0763 1.1051 1.1196 1.1304 1.1330 1.1417 1.1500 1.1576 1.1628 1.1643 1.1917 1.2000 1.2382 1.2468 1.2552 1.2567 1.2878 1.3657 1.3816 1.4062 1.4109 1.4420 1.4445 1.4523 1.4605 1.4646 1.4725 1.4937 1.5038 1.5055 1.5624 1.5684 1.5821 1.5869 1.6015 1.6185 1.6503 1.6569 1.6600 1.6623 1.7030 1.7196 1.7234 1.7410 1.7505 1.7534 1.8195 1.8577 1.8665 1.8685 1.8803 1.8903 1.9129 1.9180 1.9192 1.9320 1.9383 1.9460 1.9673 1.9750 2.0143 2.0344 2.0503 2.0541 2.0823 2.0939 2.1025 2.1314 2.1473 2.1524 2.1562 2.1628 2.1701 2.1876 2.1955 2.2048 2.2114 2.2313 2.2409 2.2588 2.2978 2.3005 2.3205 2.3689 2.3840 2.4008 2.4234 2.4500 2.4740 2.4761 2.4861 2.4978 2.5042 2.5138 2.5274 2.5297 2.5318 2.5372 2.5458 2.5678 2.6089 2.6176 2.6285 2.6380 2.6474 2.6539 2.6573 2.6638 2.6714 2.6749 2.6868 2.6945 2.7055 2.7146 2.7269 2.7385 2.7806 2.7915 2.8067 3.0176 3.0360 3.1403 3.1523 3.1603 3.4290 3.7211 3.7403 4.1628 4.1866 4.2196 4.3179 4.4343 4.4465 4.5860 4.6473 4.6606 4.6702 4.7036 4.8332 4.8637 4.8753 5.3315 5.6021 5.7713 5.8841 5.9082 5.9226 5.9587 6.1354 6.3129 6.3523 6.3570 6.4809 6.6352 6.6741 6.7999 6.8452 7.1209 7.1510 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5759 -13.5236 -7.2417 -7.0630 -6.2270 -5.8476 -5.2692 -5.1929 -4.3098 -3.9576 -3.4281 -3.4266 -3.1183 -2.8081 -2.7351 -2.7202 -2.7173 -2.6297 -2.4204 -2.3295 -2.3253 -2.2936 -1.9362 -1.9342 -1.9094 -1.8889 -1.8708 -1.7706 -1.7079 -1.6712 -1.6684 -1.6529 -1.5142 -1.4980 -1.3391 -1.2243 -1.2154 -1.2069 -1.2026 -1.1839 -1.0970 -1.0707 -1.0649 -1.0593 -1.0406 -1.0319 -0.9925 -0.8713 -0.8598 -0.8103 -0.7989 -0.7835 -0.7661 -0.7624 -0.7580 -0.7458 -0.7409 -0.7047 -0.6880 -0.6819 -0.6675 -0.6534 -0.5969 -0.5567 -0.4840 -0.4594 -0.3687 -0.3437 -0.3375 -0.3285 -0.3096 -0.2753 -0.2695 -0.2514 -0.2350 -0.2240 -0.2181 -0.2147 -0.1786 -0.1070 -0.0028 0.0200 0.0256 0.0501 0.0549 0.0565 0.0748 0.0926 0.1275 0.1400 0.1443 0.1581 0.1792 0.1805 0.1858 0.1888 0.2755 0.2822 0.3112 0.3419 0.4286 0.4455 0.4615 0.4644 0.4741 0.4826 0.4967 0.5053 0.5153 0.5190 0.5345 0.5369 0.5769 0.6028 0.6342 0.6394 0.6457 0.6496 0.6959 0.7023 0.7316 0.7364 0.7380 0.7453 0.7731 0.7905 0.7987 0.8204 0.8255 0.8469 0.9169 0.9338 0.9404 0.9631 0.9651 0.9767 0.9928 1.0131 1.0840 1.0896 1.0971 1.1227 1.1283 1.1400 1.1461 1.1520 1.1743 1.1786 1.1839 1.1964 1.2056 1.2363 1.2448 1.2583 1.2649 1.3372 1.3412 1.3546 1.3565 1.3675 1.3823 1.4046 1.4086 1.4108 1.4252 1.4362 1.4896 1.5012 1.5234 1.5335 1.5467 1.5529 1.5712 1.5858 1.6075 1.6194 1.6424 1.6891 1.6998 1.7074 1.7149 1.7293 1.7598 1.7880 1.8013 1.8079 1.8210 1.8368 1.8486 1.8649 1.8694 1.9011 1.9212 1.9440 1.9553 1.9861 1.9958 1.9970 2.0090 2.0308 2.0531 2.0590 2.0703 2.0976 2.1029 2.1224 2.1257 2.1388 2.1655 2.1733 2.1862 2.1900 2.1931 2.2029 2.2072 2.2099 2.2315 2.2471 2.2867 2.3069 2.3391 2.3400 2.3484 2.3530 2.3651 2.3793 2.3865 2.3931 2.4029 2.4098 2.4189 2.4285 2.4325 2.4405 2.4555 2.4724 2.5053 2.5078 2.5201 2.5424 2.5590 2.5657 2.5682 2.5776 2.5811 2.5942 2.5959 2.6225 2.6228 2.6621 2.6628 2.6704 2.6868 2.7258 2.7822 2.8074 2.8109 2.8587 2.9040 2.9153 2.9260 2.9347 2.9410 3.0279 3.0481 3.0582 3.1131 3.1519 3.2580 3.4441 3.8060 3.8466 3.9677 4.0768 4.1244 4.1547 4.3189 4.5822 4.9591 4.9982 5.0472 5.3493 5.3633 5.4394 5.4527 5.5481 5.6476 5.7627 6.0263 6.1918 6.3176 6.3392 6.8312 6.8628 6.9331 6.9974 7.1434 7.2535 7.3394 7.3911 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5758 -13.5236 -7.2435 -7.0620 -5.9114 -5.8095 -4.9499 -4.8791 -4.8698 -4.0356 -4.0250 -3.9769 -3.6743 -3.2834 -2.9672 -2.8809 -2.6098 -2.3818 -2.2097 -2.1082 -2.1016 -1.7152 -1.6963 -1.6929 -1.6846 -1.6718 -1.6303 -1.6121 -1.6061 -1.5784 -1.5742 -1.5167 -1.4975 -1.4666 -1.2109 -1.2013 -1.1953 -1.1860 -1.1711 -1.1665 -1.0799 -1.0630 -1.0403 -1.0186 -1.0086 -1.0027 -0.9836 -0.9749 -0.9539 -0.9447 -0.9277 -0.9091 -0.8413 -0.8406 -0.8090 -0.7907 -0.7733 -0.7535 -0.7445 -0.6788 -0.6385 -0.6307 -0.6253 -0.5999 -0.5826 -0.5687 -0.5227 -0.5026 -0.4476 -0.4258 -0.3162 -0.3116 -0.2929 -0.2724 -0.2702 -0.2285 -0.2238 -0.2102 -0.1723 -0.1423 -0.1097 -0.0798 -0.0757 -0.0575 -0.0112 0.0006 0.0713 0.0772 0.1396 0.1442 0.1652 0.1683 0.2118 0.2122 0.3028 0.3324 0.3592 0.3722 0.3734 0.3930 0.4026 0.4059 0.4265 0.4328 0.4485 0.5056 0.5095 0.5146 0.5223 0.5384 0.5462 0.5516 0.5574 0.5628 0.5982 0.6087 0.6498 0.7262 0.7453 0.7510 0.7586 0.7921 0.7991 0.8071 0.8272 0.8292 0.8315 0.8361 0.8533 0.8793 0.9131 0.9323 0.9442 0.9520 0.9666 0.9758 0.9841 0.9895 0.9942 1.0151 1.0232 1.0686 1.1063 1.1204 1.1217 1.1338 1.1447 1.1469 1.1611 1.1633 1.1664 1.1902 1.2013 1.2358 1.2472 1.2533 1.2640 1.2869 1.3625 1.3859 1.3964 1.4053 1.4240 1.4527 1.4600 1.4635 1.4673 1.4718 1.5036 1.5047 1.5180 1.5535 1.5686 1.5767 1.5895 1.6030 1.6186 1.6455 1.6559 1.6601 1.6683 1.7119 1.7199 1.7272 1.7297 1.7464 1.7497 1.8130 1.8595 1.8626 1.8753 1.8783 1.8873 1.9071 1.9185 1.9218 1.9357 1.9376 1.9517 1.9678 1.9725 2.0148 2.0343 2.0504 2.0565 2.0915 2.0944 2.1086 2.1287 2.1485 2.1510 2.1552 2.1582 2.1641 2.1773 2.2015 2.2097 2.2131 2.2271 2.2408 2.2583 2.2942 2.3024 2.3217 2.3743 2.3832 2.4010 2.4201 2.4518 2.4721 2.4771 2.4874 2.4990 2.5039 2.5146 2.5276 2.5303 2.5322 2.5333 2.5446 2.5678 2.6127 2.6173 2.6280 2.6359 2.6440 2.6535 2.6568 2.6632 2.6729 2.6752 2.6853 2.6977 2.7084 2.7114 2.7269 2.7379 2.7832 2.7921 2.7981 3.0147 3.0400 3.1457 3.1502 3.1625 3.4152 3.7182 3.7380 4.1732 4.1776 4.2185 4.3570 4.4367 4.4479 4.5806 4.6335 4.6633 4.6806 4.6898 4.8005 4.8666 4.8809 5.3264 5.6775 5.7801 5.8965 5.9056 5.9191 5.9739 6.1375 6.2891 6.3491 6.3556 6.4785 6.5582 6.6755 6.8018 6.8140 7.1386 7.1583 the Fermi energy is 2.4618 ev ! total energy = -4875.92187450 Ry Harris-Foulkes estimate = -4875.92187450 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70509.31062753 Ry hartree contribution = 35794.13509405 Ry xc contribution = -2022.01426960 Ry ewald contribution = 31863.57453239 Ry Dispersion Correction = -2.24480106 Ry smearing contrib. (-TS) = -0.06180275 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.374E-04 4.992E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004425 0.00045041 0.00780667 atom 2 type 1 force = -0.00038053 -0.00002256 0.00782152 atom 3 type 1 force = -0.00024748 0.00013841 0.00604755 atom 4 type 1 force = -0.00001096 0.00007766 0.00740474 atom 5 type 1 force = -0.00201403 0.00243411 -0.01330498 atom 6 type 1 force = -0.00232479 0.00195317 -0.01348230 atom 7 type 1 force = 0.00262164 0.00119630 0.00124125 atom 8 type 1 force = 0.00110150 0.00029308 -0.00033554 atom 9 type 1 force = 0.00165821 -0.00237107 0.00002245 atom 10 type 1 force = 0.00092937 -0.00139909 -0.00160971 atom 11 type 1 force = -0.00022419 0.00484225 -0.00123119 atom 12 type 1 force = 0.00325453 -0.00129599 0.00220160 atom 13 type 1 force = -0.00005829 -0.00027844 0.00786463 atom 14 type 1 force = 0.00022567 0.00000528 0.00781296 atom 15 type 1 force = -0.00017134 0.00004984 0.00628863 atom 16 type 1 force = -0.00002330 0.00009183 0.00619147 atom 17 type 1 force = -0.00310417 0.00268873 -0.01432912 atom 18 type 1 force = -0.00171655 0.00230841 -0.01367584 atom 19 type 1 force = 0.00072250 0.00152122 0.00030289 atom 20 type 1 force = 0.00108525 -0.00209976 0.00199954 atom 21 type 1 force = -0.00050805 0.00060609 0.00131565 atom 22 type 1 force = -0.00044918 -0.00092438 0.00181872 atom 23 type 1 force = 0.00311493 -0.00019944 -0.00234704 atom 24 type 1 force = 0.00348257 -0.00604140 0.00240707 atom 25 type 1 force = -0.00005480 -0.00014395 0.00781605 atom 26 type 1 force = 0.00037693 -0.00000083 0.00781309 atom 27 type 1 force = 0.00004676 0.00023704 0.00614147 atom 28 type 1 force = -0.00009277 0.00010759 0.00626387 atom 29 type 1 force = -0.00236891 0.00221374 -0.01418115 atom 30 type 1 force = -0.00238142 0.00315736 -0.01403835 atom 31 type 1 force = -0.00139681 0.00018589 0.00128529 atom 32 type 1 force = 0.00092616 -0.00195615 0.00123516 atom 33 type 1 force = 0.00231447 -0.00260191 -0.00020376 atom 34 type 1 force = 0.00082021 0.00014269 -0.00052829 atom 35 type 1 force = 0.00126634 -0.00013562 0.00000947 atom 36 type 1 force = 0.00022105 -0.00145285 -0.00166168 atom 37 type 1 force = -0.00005641 0.00031614 0.00776369 atom 38 type 1 force = -0.00023618 -0.00000380 0.00775774 atom 39 type 1 force = -0.00002906 0.00002472 0.00614283 atom 40 type 1 force = -0.00016104 0.00006782 0.00626706 atom 41 type 1 force = -0.00157813 0.00361387 -0.01384285 atom 42 type 1 force = -0.00288490 0.00174830 -0.01426789 atom 43 type 1 force = 0.00153909 0.00069482 0.00300470 atom 44 type 1 force = 0.00159571 -0.00177660 0.00265000 atom 45 type 1 force = 0.00101211 0.00074568 0.00319158 atom 46 type 1 force = -0.00047109 0.00201866 0.00214300 atom 47 type 1 force = -0.00013752 -0.00144041 -0.00392463 atom 48 type 1 force = -0.00233164 0.00072995 -0.00407754 atom 49 type 2 force = 0.00942309 0.00031360 0.00424107 atom 50 type 2 force = -0.00573051 -0.00966870 0.00421231 atom 51 type 3 force = -0.00721851 -0.00443762 -0.00171605 atom 52 type 3 force = -0.00361099 0.00181514 -0.00380566 atom 53 type 3 force = -0.00090271 -0.00285190 -0.01368689 atom 54 type 3 force = 0.00518242 0.00431266 -0.00023529 Total force = 0.029483 Total SCF correction = 0.000092 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.374E-04 4.992E-04 total stress (Ry/bohr**3) (kbar) P= -29.54 -0.00025714 0.00000053 0.00000981 -37.83 0.08 1.44 0.00000053 -0.00025814 -0.00002410 0.08 -37.97 -3.54 0.00000981 -0.00002410 -0.00008707 1.44 -3.54 -12.81 number of scf cycles = 37 number of bfgs steps = 36 energy old = -4875.9208221316 Ry energy new = -4875.9218744985 Ry CASE: energy _new < energy _old new trust radius = 0.0955339638 bohr new conv_thr = 0.0000000011 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.744986891 3.538752316 5.208319089 Ni 3.500006891 1.785173622 5.219295120 Ni 3.479833052 3.554794062 6.939717487 Ni 1.746741340 1.797129510 6.946463414 Ni 1.697773547 3.584536812 8.598657250 Ni 3.455935218 1.815159623 8.768456183 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.743762153 7.063837238 5.211277277 Ni 3.498143697 5.298860951 5.206778724 Ni 3.483845514 7.104460296 6.950637896 Ni 1.729439337 5.325973024 6.914192327 Ni 1.690162567 7.076051163 8.617463070 Ni 3.476147612 5.346288146 8.602185835 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.256528104 3.539718662 5.214021376 Ni 7.014232761 1.782309830 5.208886010 Ni 7.014021496 3.558554840 6.910448789 Ni 5.229153299 1.796054186 6.944004441 Ni 5.268348100 3.604823618 8.548038272 Ni 6.991493776 1.820481751 8.618713790 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.250863368 7.066906876 5.203926065 Ni 7.014987858 5.303788527 5.200628732 Ni 6.999796811 7.082737260 6.920064195 Ni 5.239466684 5.328288142 6.912529573 Ni 5.259140098 7.074125608 8.617901201 Ni 7.002160121 5.323178360 8.607199810 N 3.674473915 2.166655043 10.774142935 N 2.647076314 2.971146435 11.425971279 H 4.548371087 2.701159266 10.851874079 H 3.837214217 1.280261446 11.267868794 H 2.747983386 2.907237747 12.448940567 H 1.750653155 2.558814436 11.152312594 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001062 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001065 negative rho (up, down): 6.643E-04 5.787E-04 total cpu time spent up to now is 21039.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 2.387E-03 2.315E-03 total cpu time spent up to now is 21060.7 secs total energy = -4875.92221096 Ry Harris-Foulkes estimate = -4875.92301973 Ry estimated scf accuracy < 0.00374370 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 6.8 negative rho (up, down): 1.984E-03 1.914E-03 total cpu time spent up to now is 21074.6 secs total energy = -4875.91555114 Ry Harris-Foulkes estimate = -4875.92913599 Ry estimated scf accuracy < 1.21234087 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 7.1 negative rho (up, down): 1.713E-03 1.641E-03 total cpu time spent up to now is 21089.0 secs total energy = -4875.92088494 Ry Harris-Foulkes estimate = -4875.92430135 Ry estimated scf accuracy < 0.27306510 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 1.1 negative rho (up, down): 1.521E-03 1.446E-03 total cpu time spent up to now is 21096.4 secs total energy = -4875.92237924 Ry Harris-Foulkes estimate = -4875.92297009 Ry estimated scf accuracy < 0.01741583 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 1.0 negative rho (up, down): 1.253E-03 1.164E-03 total cpu time spent up to now is 21103.6 secs total energy = -4875.92256710 Ry Harris-Foulkes estimate = -4875.92281975 Ry estimated scf accuracy < 0.00374829 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 2.0 negative rho (up, down): 1.045E-03 9.431E-04 total cpu time spent up to now is 21111.5 secs total energy = -4875.92243117 Ry Harris-Foulkes estimate = -4875.92301055 Ry estimated scf accuracy < 0.01011546 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 2.0 negative rho (up, down): 9.415E-04 8.328E-04 total cpu time spent up to now is 21119.5 secs total energy = -4875.92270133 Ry Harris-Foulkes estimate = -4875.92279450 Ry estimated scf accuracy < 0.00146177 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 1.0 negative rho (up, down): 8.556E-04 7.400E-04 total cpu time spent up to now is 21126.6 secs total energy = -4875.92276006 Ry Harris-Foulkes estimate = -4875.92277541 Ry estimated scf accuracy < 0.00036009 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.29E-08, avg # of iterations = 1.2 negative rho (up, down): 7.919E-04 6.705E-04 total cpu time spent up to now is 21134.0 secs total energy = -4875.92275836 Ry Harris-Foulkes estimate = -4875.92280973 Ry estimated scf accuracy < 0.00106526 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.29E-08, avg # of iterations = 1.0 negative rho (up, down): 7.536E-04 6.290E-04 total cpu time spent up to now is 21141.1 secs total energy = -4875.92278075 Ry Harris-Foulkes estimate = -4875.92279722 Ry estimated scf accuracy < 0.00019643 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 1.0 negative rho (up, down): 7.193E-04 5.910E-04 total cpu time spent up to now is 21148.3 secs total energy = -4875.92278966 Ry Harris-Foulkes estimate = -4875.92279963 Ry estimated scf accuracy < 0.00022460 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 1.0 negative rho (up, down): 6.967E-04 5.659E-04 total cpu time spent up to now is 21155.5 secs total energy = -4875.92277713 Ry Harris-Foulkes estimate = -4875.92281420 Ry estimated scf accuracy < 0.00220445 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 1.0 negative rho (up, down): 6.806E-04 5.479E-04 total cpu time spent up to now is 21162.6 secs total energy = -4875.92278450 Ry Harris-Foulkes estimate = -4875.92281636 Ry estimated scf accuracy < 0.00314897 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 1.0 negative rho (up, down): 6.686E-04 5.346E-04 total cpu time spent up to now is 21169.7 secs total energy = -4875.92280089 Ry Harris-Foulkes estimate = -4875.92280410 Ry estimated scf accuracy < 0.00009420 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 1.0 negative rho (up, down): 6.609E-04 5.258E-04 total cpu time spent up to now is 21176.7 secs total energy = -4875.92280227 Ry Harris-Foulkes estimate = -4875.92280518 Ry estimated scf accuracy < 0.00005920 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 negative rho (up, down): 6.556E-04 5.196E-04 total cpu time spent up to now is 21183.9 secs total energy = -4875.92280331 Ry Harris-Foulkes estimate = -4875.92280517 Ry estimated scf accuracy < 0.00004923 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.97E-09, avg # of iterations = 1.0 negative rho (up, down): 6.510E-04 5.144E-04 total cpu time spent up to now is 21191.0 secs total energy = -4875.92280401 Ry Harris-Foulkes estimate = -4875.92280479 Ry estimated scf accuracy < 0.00002308 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.67E-09, avg # of iterations = 1.0 negative rho (up, down): 6.481E-04 5.110E-04 total cpu time spent up to now is 21198.2 secs total energy = -4875.92280441 Ry Harris-Foulkes estimate = -4875.92280485 Ry estimated scf accuracy < 0.00000928 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 1.0 negative rho (up, down): 6.468E-04 5.094E-04 total cpu time spent up to now is 21205.3 secs total energy = -4875.92280452 Ry Harris-Foulkes estimate = -4875.92280499 Ry estimated scf accuracy < 0.00000886 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 1.7 negative rho (up, down): 6.453E-04 5.077E-04 total cpu time spent up to now is 21212.9 secs total energy = -4875.92280471 Ry Harris-Foulkes estimate = -4875.92280492 Ry estimated scf accuracy < 0.00000404 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 1.0 negative rho (up, down): 6.441E-04 5.063E-04 total cpu time spent up to now is 21220.1 secs total energy = -4875.92280484 Ry Harris-Foulkes estimate = -4875.92280491 Ry estimated scf accuracy < 0.00000153 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 1.5 negative rho (up, down): 6.431E-04 5.051E-04 total cpu time spent up to now is 21227.6 secs total energy = -4875.92280488 Ry Harris-Foulkes estimate = -4875.92280496 Ry estimated scf accuracy < 0.00000201 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.042E-04 total cpu time spent up to now is 21234.8 secs total energy = -4875.92280488 Ry Harris-Foulkes estimate = -4875.92280501 Ry estimated scf accuracy < 0.00001399 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.418E-04 5.035E-04 total cpu time spent up to now is 21241.9 secs total energy = -4875.92280496 Ry Harris-Foulkes estimate = -4875.92280498 Ry estimated scf accuracy < 0.00000138 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 1.0 negative rho (up, down): 6.411E-04 5.028E-04 total cpu time spent up to now is 21249.1 secs total energy = -4875.92280498 Ry Harris-Foulkes estimate = -4875.92280500 Ry estimated scf accuracy < 0.00000077 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.410E-04 5.025E-04 total cpu time spent up to now is 21256.3 secs total energy = -4875.92280498 Ry Harris-Foulkes estimate = -4875.92280502 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.407E-04 5.023E-04 total cpu time spent up to now is 21263.5 secs total energy = -4875.92280500 Ry Harris-Foulkes estimate = -4875.92280501 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.020E-04 total cpu time spent up to now is 21270.7 secs total energy = -4875.92280501 Ry Harris-Foulkes estimate = -4875.92280502 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.403E-04 5.017E-04 total cpu time spent up to now is 21277.8 secs total energy = -4875.92280502 Ry Harris-Foulkes estimate = -4875.92280503 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.402E-04 5.015E-04 total cpu time spent up to now is 21284.9 secs total energy = -4875.92280502 Ry Harris-Foulkes estimate = -4875.92280503 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.401E-04 5.014E-04 total cpu time spent up to now is 21292.1 secs total energy = -4875.92280503 Ry Harris-Foulkes estimate = -4875.92280503 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.399E-04 5.013E-04 total cpu time spent up to now is 21299.3 secs total energy = -4875.92280503 Ry Harris-Foulkes estimate = -4875.92280503 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.399E-04 5.012E-04 total cpu time spent up to now is 21306.5 secs total energy = -4875.92280503 Ry Harris-Foulkes estimate = -4875.92280504 Ry estimated scf accuracy < 0.00000068 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.398E-04 5.011E-04 total cpu time spent up to now is 21313.6 secs total energy = -4875.92280503 Ry Harris-Foulkes estimate = -4875.92280504 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.398E-04 5.011E-04 total cpu time spent up to now is 21320.8 secs total energy = -4875.92280504 Ry Harris-Foulkes estimate = -4875.92280504 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.73E-12, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21327.9 secs total energy = -4875.92280504 Ry Harris-Foulkes estimate = -4875.92280504 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.73E-12, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21335.0 secs total energy = -4875.92280504 Ry Harris-Foulkes estimate = -4875.92280505 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.73E-12, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21342.2 secs total energy = -4875.92280504 Ry Harris-Foulkes estimate = -4875.92280504 Ry estimated scf accuracy < 6.8E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21349.4 secs total energy = -4875.92280504 Ry Harris-Foulkes estimate = -4875.92280504 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21356.6 secs total energy = -4875.92280504 Ry Harris-Foulkes estimate = -4875.92280505 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21363.8 secs total energy = -4875.92280505 Ry Harris-Foulkes estimate = -4875.92280505 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21370.9 secs total energy = -4875.92280505 Ry Harris-Foulkes estimate = -4875.92280505 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.95E-13, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21378.0 secs total energy = -4875.92280505 Ry Harris-Foulkes estimate = -4875.92280505 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21385.1 secs total energy = -4875.92280505 Ry Harris-Foulkes estimate = -4875.92280505 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 total cpu time spent up to now is 21392.2 secs total energy = -4875.92280505 Ry Harris-Foulkes estimate = -4875.92280505 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 5.010E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7157 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7169 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6518 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6543 constr: 0.0000 atom: 5 charge: 7.3420 magn: 0.6140 constr: 0.0000 atom: 6 charge: 7.3419 magn: 0.6213 constr: 0.0000 atom: 7 charge: 7.3291 magn: 0.6081 constr: 0.0000 atom: 8 charge: 7.3334 magn: 0.6199 constr: 0.0000 atom: 9 charge: 7.2803 magn: 0.6386 constr: 0.0000 atom: 10 charge: 7.2920 magn: 0.6290 constr: 0.0000 atom: 11 charge: 7.0553 magn: 0.6822 constr: 0.0000 atom: 12 charge: 7.1849 magn: 0.5864 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7164 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6512 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6452 constr: 0.0000 atom: 17 charge: 7.3420 magn: 0.6186 constr: 0.0000 atom: 18 charge: 7.3422 magn: 0.6095 constr: 0.0000 atom: 19 charge: 7.3295 magn: 0.6134 constr: 0.0000 atom: 20 charge: 7.3273 magn: 0.6182 constr: 0.0000 atom: 21 charge: 7.3016 magn: 0.6299 constr: 0.0000 atom: 22 charge: 7.2687 magn: 0.6269 constr: 0.0000 atom: 23 charge: 7.2623 magn: 0.7049 constr: 0.0000 atom: 24 charge: 7.2391 magn: 0.6892 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7203 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7174 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6518 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6458 constr: 0.0000 atom: 29 charge: 7.3421 magn: 0.6131 constr: 0.0000 atom: 30 charge: 7.3420 magn: 0.6223 constr: 0.0000 atom: 31 charge: 7.3320 magn: 0.6071 constr: 0.0000 atom: 32 charge: 7.3288 magn: 0.6212 constr: 0.0000 atom: 33 charge: 7.2907 magn: 0.6338 constr: 0.0000 atom: 34 charge: 7.3148 magn: 0.6398 constr: 0.0000 atom: 35 charge: 7.2318 magn: 0.6777 constr: 0.0000 atom: 36 charge: 7.2915 magn: 0.6840 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7182 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7185 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6508 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6447 constr: 0.0000 atom: 41 charge: 7.3422 magn: 0.6144 constr: 0.0000 atom: 42 charge: 7.3422 magn: 0.6120 constr: 0.0000 atom: 43 charge: 7.3272 magn: 0.6091 constr: 0.0000 atom: 44 charge: 7.3258 magn: 0.6202 constr: 0.0000 atom: 45 charge: 7.3033 magn: 0.6333 constr: 0.0000 atom: 46 charge: 7.3009 magn: 0.6324 constr: 0.0000 atom: 47 charge: 7.2707 magn: 0.7004 constr: 0.0000 atom: 48 charge: 7.2766 magn: 0.7032 constr: 0.0000 atom: 49 charge: 0.2458 magn: -0.0003 constr: 0.0000 atom: 50 charge: 0.3176 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.0162 magn: -0.0009 constr: 0.0000 atom: 52 charge: 0.0690 magn: 0.0001 constr: 0.0000 atom: 53 charge: 0.1014 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6084 magn: -0.0009 constr: 0.0000 total cpu time spent up to now is 21399.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6434 -13.5842 -7.2662 -7.1178 -6.5265 -5.9403 -5.5467 -4.2347 -3.6944 -3.6858 -3.6828 -3.6744 -3.0619 -2.9345 -2.9324 -2.9219 -2.8618 -2.6497 -2.4360 -2.4280 -2.4168 -2.4097 -2.2399 -2.2129 -2.2121 -2.1591 -2.1584 -2.1559 -2.1148 -2.1148 -2.0289 -2.0274 -2.0233 -1.9530 -1.7724 -1.7620 -1.7503 -1.7160 -1.7158 -1.5347 -1.5001 -1.4917 -1.4915 -1.4190 -1.3711 -1.3688 -1.3639 -1.3483 -1.3466 -1.3383 -1.2341 -1.2296 -1.2187 -1.2153 -1.2019 -1.1888 -1.0288 -0.9361 -0.9326 -0.9290 -0.9233 -0.9211 -0.9174 -0.9152 -0.9114 -0.7923 -0.7906 -0.7855 -0.7795 -0.7766 -0.7730 -0.7652 -0.7624 -0.7573 -0.7550 -0.7023 -0.6966 -0.6943 -0.6930 -0.6795 -0.6709 -0.6645 -0.6289 -0.5841 -0.5829 -0.5817 -0.5810 -0.5789 -0.4965 -0.4119 -0.4064 -0.4010 -0.3822 -0.3557 -0.3484 -0.3443 -0.3378 -0.2222 -0.2124 -0.2106 -0.1974 -0.1870 -0.1593 -0.1420 -0.1383 -0.1304 -0.0702 -0.0643 -0.0627 -0.0576 -0.0547 -0.0463 -0.0369 -0.0316 0.0111 0.0264 0.0404 0.0463 0.0587 0.0703 0.0821 0.0910 0.1017 0.1619 0.1704 0.1815 0.1834 0.1899 0.1973 0.2071 0.2244 0.3277 0.3325 0.3377 0.3607 0.3737 0.3759 0.5039 0.5254 0.5297 0.5448 0.5580 0.5990 0.6282 0.6289 0.6293 0.6296 0.6542 0.6746 0.6811 0.6850 0.6963 0.7115 0.7138 0.7214 0.7242 0.7376 0.7560 0.7956 0.8047 0.8259 0.8423 0.8435 0.8537 0.8744 0.9067 0.9102 0.9137 0.9220 0.9335 0.9393 0.9432 0.9450 0.9462 0.9787 0.9881 1.0039 1.0200 1.0278 1.0318 1.0348 1.0398 1.0473 1.0516 1.0965 1.1177 1.1214 1.1278 1.1449 1.1476 1.1593 1.1601 1.1713 1.1960 1.2005 1.2035 1.2120 1.2590 1.3045 1.3106 1.3147 1.3512 1.3586 1.3715 1.3728 1.3762 1.3772 1.3818 1.3881 1.3905 1.3952 1.4843 1.5313 1.5380 1.5403 1.5542 1.5686 1.5734 1.5788 1.5963 1.6303 1.6468 1.6818 1.6852 1.7095 1.7178 1.7211 1.7232 1.7361 1.7407 1.7442 1.7753 1.7769 1.7952 1.8062 1.8116 1.8660 1.8738 1.8763 1.8852 1.8889 1.8929 1.8966 1.9015 1.9036 1.9119 1.9245 1.9940 1.9961 2.0104 2.0138 2.0162 2.0181 2.0230 2.0250 2.0468 2.0480 2.0855 2.2819 2.2845 2.6159 2.6258 2.6332 2.6419 2.6681 2.6946 2.7241 2.7694 3.2301 3.2578 3.2663 3.2810 3.3515 3.4099 3.4309 3.4392 3.4455 3.7433 3.7545 3.7745 3.9486 4.3458 4.9879 5.3163 5.3247 5.3267 5.3466 5.3869 5.6084 5.9744 6.5156 6.5746 6.6939 6.8816 6.8862 6.9754 6.9799 7.0115 7.0115 7.0669 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6433 -13.5843 -7.2680 -7.1168 -6.1782 -5.9200 -5.2251 -5.1448 -4.2747 -3.9312 -3.4347 -3.4325 -3.1251 -2.9073 -2.8106 -2.7981 -2.7926 -2.7111 -2.5486 -2.5392 -2.5018 -2.4652 -2.2545 -2.2440 -2.1963 -2.1184 -2.0940 -2.0342 -2.0298 -1.9325 -1.9122 -1.9002 -1.8838 -1.8493 -1.7060 -1.6557 -1.6339 -1.6132 -1.6023 -1.5787 -1.5633 -1.5557 -1.5376 -1.4499 -1.4293 -1.3640 -1.3331 -1.3286 -1.3201 -1.3151 -1.3035 -1.2813 -1.2651 -1.2268 -1.2187 -1.2048 -1.1766 -1.1652 -1.1445 -1.1284 -1.1256 -1.1147 -1.0635 -1.0470 -1.0350 -0.9607 -0.8791 -0.8712 -0.8051 -0.7983 -0.7621 -0.7489 -0.7450 -0.7440 -0.7378 -0.7350 -0.7277 -0.7206 -0.6750 -0.5965 -0.5605 -0.5417 -0.5235 -0.5094 -0.4879 -0.4710 -0.4462 -0.4395 -0.3882 -0.3785 -0.3539 -0.3478 -0.3462 -0.3404 -0.3170 -0.3099 -0.2950 -0.2769 -0.2412 -0.2039 -0.1979 -0.1415 -0.0957 -0.0914 -0.0709 -0.0688 -0.0620 -0.0559 -0.0503 -0.0410 -0.0280 -0.0175 0.0142 0.0254 0.0562 0.0742 0.0827 0.0997 0.1061 0.1255 0.1495 0.1561 0.1610 0.1710 0.1726 0.1773 0.2072 0.2202 0.2656 0.2809 0.2954 0.3030 0.3072 0.3143 0.3202 0.3307 0.3552 0.3650 0.3794 0.4644 0.4755 0.4902 0.5008 0.5178 0.5249 0.5288 0.5334 0.5399 0.5489 0.5652 0.5705 0.5783 0.6094 0.6133 0.6735 0.7335 0.7377 0.7541 0.7626 0.7634 0.7798 0.7820 0.7907 0.7926 0.7974 0.8083 0.8157 0.8437 0.9204 0.9322 0.9398 0.9425 0.9785 0.9897 0.9938 1.0078 1.0515 1.0670 1.0741 1.0799 1.0924 1.1167 1.1406 1.1564 1.1620 1.1834 1.1852 1.2079 1.2475 1.2542 1.2790 1.2854 1.2973 1.3076 1.3199 1.3235 1.3340 1.3476 1.3532 1.3575 1.3781 1.3884 1.4117 1.4177 1.4214 1.4319 1.4352 1.4435 1.4571 1.5117 1.5163 1.5288 1.5344 1.5430 1.5475 1.5547 1.5578 1.5881 1.6077 1.6092 1.6358 1.6395 1.6435 1.6491 1.6828 1.7008 1.7077 1.7138 1.7166 1.7199 1.7335 1.7387 1.7436 1.7549 1.7617 1.7663 1.7746 1.7947 1.8032 1.8160 1.8211 1.8276 1.8304 1.8372 1.8450 1.8635 1.8648 1.8940 1.9014 1.9097 1.9114 1.9273 1.9478 1.9952 2.0186 2.0264 2.0437 2.0601 2.1210 2.2980 2.3040 2.3458 2.3511 2.4971 2.5056 2.5466 2.5764 2.5868 2.7553 2.9779 3.5263 3.5747 3.7293 3.7603 3.8002 3.8674 4.0536 4.1974 4.7444 4.8310 4.9253 5.1061 5.1163 5.1439 5.2920 5.3693 5.4273 5.6532 5.7821 6.1427 6.2179 6.3261 6.6821 6.8210 6.8536 6.9486 7.0383 7.1394 7.2782 7.3656 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6432 -13.5849 -7.2687 -7.1190 -5.9360 -5.8000 -4.9095 -4.8353 -4.8322 -4.0217 -4.0094 -3.9629 -3.6628 -3.3339 -3.0370 -2.9322 -2.7275 -2.5553 -2.3380 -2.2763 -2.2682 -2.0353 -2.0115 -2.0098 -2.0000 -1.9610 -1.9319 -1.9102 -1.8688 -1.8593 -1.8404 -1.8276 -1.7981 -1.7581 -1.6203 -1.6160 -1.5915 -1.5843 -1.5535 -1.5521 -1.5315 -1.4717 -1.4651 -1.4556 -1.4453 -1.4390 -1.4162 -1.4006 -1.3843 -1.3803 -1.3704 -1.3542 -1.3229 -1.3214 -1.3142 -1.3089 -1.2667 -1.2342 -1.2291 -1.2074 -1.1580 -1.1546 -1.0233 -1.0226 -0.9919 -0.9876 -0.9695 -0.8995 -0.8968 -0.8610 -0.8454 -0.8367 -0.7883 -0.7787 -0.7702 -0.7471 -0.7146 -0.7060 -0.5988 -0.5690 -0.5570 -0.5529 -0.5503 -0.5435 -0.5307 -0.5064 -0.4691 -0.4585 -0.4415 -0.4405 -0.4364 -0.3828 -0.3623 -0.3614 -0.2635 -0.2309 -0.2276 -0.1691 -0.1444 -0.1375 -0.1283 -0.0967 -0.0921 -0.0895 -0.0677 -0.0632 -0.0551 -0.0325 -0.0147 0.0030 0.0072 0.0115 0.0119 0.0186 0.0889 0.0931 0.1216 0.1270 0.1364 0.1498 0.1597 0.1620 0.1770 0.1839 0.1909 0.2139 0.2205 0.2383 0.2418 0.2573 0.2776 0.2853 0.2934 0.3018 0.3046 0.3419 0.3486 0.3523 0.3573 0.3668 0.4331 0.4556 0.4747 0.4888 0.4956 0.5171 0.5174 0.5429 0.5604 0.5722 0.5864 0.5867 0.5939 0.5976 0.6067 0.6210 0.6379 0.6819 0.7295 0.7420 0.7874 0.7888 0.7967 0.8065 0.8190 0.8256 0.8311 0.8334 0.8422 0.8475 0.8508 0.8930 0.9225 0.9318 0.9497 0.9576 0.9928 1.0084 1.0122 1.0160 1.0230 1.0914 1.0962 1.0985 1.1134 1.1334 1.1489 1.1799 1.1891 1.1906 1.2268 1.2354 1.2394 1.2425 1.2543 1.2592 1.2615 1.2652 1.2911 1.3092 1.3147 1.3522 1.3629 1.4112 1.4142 1.4259 1.4292 1.4339 1.4358 1.4696 1.4776 1.4903 1.4928 1.4960 1.5123 1.5231 1.5303 1.5419 1.5585 1.5614 1.5974 1.6178 1.6442 1.6590 1.6735 1.6786 1.7223 1.7423 1.7482 1.7613 1.7695 1.7816 1.7833 1.7882 1.8041 1.8139 1.8148 1.8202 1.8257 1.8321 1.8481 1.8675 1.8836 1.8850 1.8949 1.9008 1.9037 1.9053 1.9134 1.9168 1.9202 1.9237 1.9324 1.9350 1.9409 1.9686 2.0006 2.0043 2.0181 2.0630 2.4987 2.5623 2.6142 2.6156 2.7217 3.0596 3.2784 3.2972 3.7102 3.7312 3.9277 4.0299 4.0438 4.0587 4.3041 4.3292 4.4048 4.4204 4.4531 4.5969 4.6018 4.6447 5.2712 5.4756 5.6245 5.6499 5.6696 5.6856 5.7573 6.0305 6.0879 6.0902 6.2301 6.4514 6.5114 6.5927 6.6409 6.6897 6.9381 6.9714 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6433 -13.5849 -7.2670 -7.1198 -6.1765 -5.9096 -5.2269 -5.1460 -4.2777 -3.9338 -3.4357 -3.4292 -3.1362 -2.8897 -2.8118 -2.7980 -2.7906 -2.7166 -2.5484 -2.5388 -2.5024 -2.4596 -2.2544 -2.2446 -2.1950 -2.1175 -2.0971 -2.0373 -2.0312 -1.9339 -1.9103 -1.8999 -1.8861 -1.8432 -1.7043 -1.6559 -1.6343 -1.6129 -1.6022 -1.5774 -1.5680 -1.5554 -1.5366 -1.4488 -1.4325 -1.3649 -1.3290 -1.3270 -1.3215 -1.3176 -1.3024 -1.2803 -1.2657 -1.2273 -1.2172 -1.2054 -1.1771 -1.1645 -1.1459 -1.1317 -1.1253 -1.1153 -1.0650 -1.0465 -1.0343 -0.9612 -0.8798 -0.8702 -0.8036 -0.7985 -0.7627 -0.7521 -0.7482 -0.7433 -0.7365 -0.7340 -0.7283 -0.7194 -0.6767 -0.5903 -0.5598 -0.5420 -0.5224 -0.5142 -0.4882 -0.4714 -0.4455 -0.4393 -0.3884 -0.3790 -0.3518 -0.3478 -0.3462 -0.3400 -0.3188 -0.3101 -0.2962 -0.2771 -0.2433 -0.2042 -0.1982 -0.1401 -0.0955 -0.0869 -0.0705 -0.0670 -0.0657 -0.0572 -0.0536 -0.0434 -0.0260 -0.0175 0.0102 0.0258 0.0600 0.0715 0.0819 0.1020 0.1066 0.1185 0.1514 0.1584 0.1658 0.1702 0.1735 0.1786 0.2072 0.2181 0.2637 0.2800 0.2971 0.3017 0.3043 0.3125 0.3229 0.3315 0.3528 0.3615 0.3794 0.4630 0.4775 0.4903 0.5002 0.5147 0.5213 0.5324 0.5385 0.5425 0.5451 0.5652 0.5734 0.5771 0.6077 0.6156 0.6762 0.7318 0.7449 0.7524 0.7603 0.7660 0.7803 0.7835 0.7898 0.7925 0.7977 0.8076 0.8129 0.8422 0.9198 0.9333 0.9396 0.9435 0.9779 0.9879 0.9928 1.0129 1.0540 1.0664 1.0742 1.0798 1.0917 1.1155 1.1402 1.1591 1.1610 1.1775 1.1890 1.2059 1.2470 1.2559 1.2781 1.2861 1.2969 1.3065 1.3211 1.3247 1.3352 1.3455 1.3533 1.3595 1.3707 1.3877 1.4116 1.4177 1.4214 1.4302 1.4354 1.4455 1.4571 1.5103 1.5176 1.5274 1.5350 1.5426 1.5477 1.5529 1.5572 1.5915 1.6077 1.6144 1.6354 1.6390 1.6434 1.6478 1.6823 1.6999 1.7071 1.7137 1.7153 1.7208 1.7344 1.7391 1.7448 1.7532 1.7611 1.7667 1.7775 1.7929 1.8032 1.8169 1.8214 1.8273 1.8306 1.8360 1.8452 1.8590 1.8647 1.8957 1.9039 1.9100 1.9112 1.9261 1.9480 1.9976 2.0187 2.0236 2.0449 2.0609 2.1211 2.2961 2.3065 2.3456 2.3503 2.4931 2.5081 2.5307 2.5836 2.5946 2.7549 2.9792 3.5363 3.5656 3.7337 3.7560 3.7965 3.8459 4.0520 4.2104 4.7613 4.8151 4.9339 5.1066 5.1143 5.1429 5.2275 5.3749 5.4670 5.6077 5.7998 6.1278 6.2186 6.3183 6.6673 6.8440 6.8646 6.9024 7.0460 7.1658 7.2916 7.3500 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6432 -13.5849 -7.2686 -7.1190 -5.9353 -5.8009 -4.9107 -4.8358 -4.8307 -4.0198 -4.0091 -3.9636 -3.6649 -3.3355 -3.0311 -2.9316 -2.7348 -2.5530 -2.3380 -2.2751 -2.2696 -2.0317 -2.0110 -2.0100 -2.0036 -1.9614 -1.9311 -1.9096 -1.8686 -1.8609 -1.8390 -1.8276 -1.7981 -1.7581 -1.6193 -1.6156 -1.5931 -1.5785 -1.5551 -1.5539 -1.5306 -1.4728 -1.4657 -1.4503 -1.4444 -1.4411 -1.4187 -1.4009 -1.3855 -1.3825 -1.3705 -1.3485 -1.3236 -1.3216 -1.3144 -1.3090 -1.2663 -1.2367 -1.2296 -1.2089 -1.1571 -1.1570 -1.0235 -1.0227 -0.9929 -0.9864 -0.9702 -0.9056 -0.8901 -0.8620 -0.8486 -0.8336 -0.7894 -0.7756 -0.7711 -0.7472 -0.7153 -0.7012 -0.5934 -0.5682 -0.5585 -0.5546 -0.5487 -0.5446 -0.5295 -0.5139 -0.4725 -0.4535 -0.4427 -0.4417 -0.4384 -0.3814 -0.3633 -0.3624 -0.2605 -0.2329 -0.2278 -0.1675 -0.1478 -0.1389 -0.1294 -0.0967 -0.0905 -0.0858 -0.0726 -0.0651 -0.0561 -0.0295 -0.0179 0.0025 0.0070 0.0131 0.0161 0.0181 0.0997 0.1021 0.1097 0.1220 0.1352 0.1535 0.1617 0.1725 0.1825 0.1858 0.1983 0.2089 0.2191 0.2211 0.2332 0.2541 0.2751 0.2856 0.2879 0.2982 0.3247 0.3434 0.3462 0.3556 0.3574 0.3702 0.4307 0.4601 0.4727 0.4881 0.4931 0.5129 0.5213 0.5470 0.5588 0.5810 0.5867 0.5884 0.5923 0.5956 0.6061 0.6187 0.6329 0.6764 0.7258 0.7472 0.7740 0.7847 0.7856 0.8102 0.8213 0.8213 0.8366 0.8448 0.8467 0.8504 0.8677 0.8960 0.9221 0.9283 0.9399 0.9647 0.9908 1.0048 1.0101 1.0151 1.0332 1.0884 1.1022 1.1087 1.1122 1.1170 1.1454 1.1824 1.1847 1.1926 1.2223 1.2376 1.2388 1.2434 1.2523 1.2589 1.2619 1.2666 1.2933 1.3074 1.3100 1.3535 1.3604 1.4133 1.4155 1.4248 1.4291 1.4367 1.4418 1.4694 1.4859 1.4877 1.4927 1.4975 1.5045 1.5235 1.5312 1.5423 1.5452 1.5616 1.5966 1.6206 1.6488 1.6595 1.6744 1.6809 1.7219 1.7405 1.7462 1.7582 1.7692 1.7812 1.7853 1.7891 1.8054 1.8126 1.8159 1.8196 1.8265 1.8303 1.8462 1.8689 1.8843 1.8860 1.8949 1.8995 1.9028 1.9055 1.9121 1.9147 1.9205 1.9229 1.9344 1.9363 1.9420 1.9652 2.0035 2.0098 2.0174 2.0543 2.4946 2.5679 2.6097 2.6155 2.7294 3.0459 3.2756 3.2948 3.7203 3.7232 3.9257 4.0383 4.0549 4.0811 4.3032 4.3216 4.3896 4.4379 4.4520 4.5750 4.6005 4.6254 5.2664 5.5482 5.6263 5.6574 5.6715 5.6859 5.7784 6.0265 6.0876 6.0963 6.1979 6.4113 6.5167 6.5941 6.6012 6.6829 6.9575 6.9643 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6341 -13.5795 -7.2611 -7.1113 -6.5770 -5.9444 -5.5911 -4.2676 -3.7007 -3.6945 -3.6917 -3.6835 -3.0210 -2.9134 -2.9110 -2.9010 -2.8198 -2.5519 -2.0975 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1.3458 1.3628 1.3855 1.3918 1.4033 1.4079 1.4092 1.4228 1.4262 1.4408 1.4608 1.5032 1.5087 1.5130 1.5159 1.5247 1.5293 1.5383 1.5748 1.5927 1.6043 1.6245 1.6302 1.6320 1.6456 1.6491 1.6523 1.6572 1.6864 1.7040 1.7108 1.7113 1.7450 1.7491 1.7539 1.7677 1.7737 1.7844 1.7884 1.7987 1.8114 1.8323 1.8456 1.8506 1.8550 1.8618 1.9060 1.9154 1.9500 1.9648 1.9695 1.9925 1.9972 2.0538 2.0852 2.0981 2.1054 2.1136 2.1156 2.1228 2.1240 2.1278 2.1356 2.1387 2.1565 2.1958 2.1979 2.2091 2.2528 2.2853 2.3214 2.4015 2.4422 2.4439 2.4659 2.4939 2.4980 2.4987 2.5093 2.5160 2.5210 2.5270 2.5274 2.5357 2.5421 2.5516 2.5532 2.5786 2.5792 2.6332 2.6426 2.6496 2.6544 2.6585 2.6604 2.6660 2.7579 2.7770 2.7782 2.7833 2.7993 2.8036 2.8098 2.8114 2.8133 2.8225 2.9386 2.9853 2.9935 3.0211 3.0970 3.1207 3.1894 3.1993 3.2060 3.2270 3.4264 3.6680 3.6742 3.6840 3.7419 3.9005 3.9090 3.9148 3.9289 4.1749 4.1849 4.2037 4.2912 4.3939 4.9904 5.3487 5.3521 5.5621 5.5911 5.6338 5.8252 5.9813 6.4931 6.6757 6.7865 6.9654 6.9717 7.0356 7.0764 7.1350 7.2088 7.2210 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6341 -13.5796 -7.2631 -7.1102 -6.2266 -5.9222 -5.2707 -5.1890 -4.3081 -3.9577 -3.4264 -3.4252 -3.1126 -2.8429 -2.7338 -2.7176 -2.7164 -2.6321 -2.4294 -2.3293 -2.3223 -2.2990 -1.9352 -1.9334 -1.9117 -1.8841 -1.8657 -1.7679 -1.7085 -1.6704 -1.6661 -1.6613 -1.5134 -1.4961 -1.3408 -1.2246 -1.2153 -1.2057 -1.1982 -1.1802 -1.0939 -1.0688 -1.0629 -1.0582 -1.0429 -1.0348 -0.9929 -0.8697 -0.8585 -0.8078 -0.7962 -0.7813 -0.7675 -0.7639 -0.7545 -0.7434 -0.7413 -0.6952 -0.6915 -0.6766 -0.6665 -0.6526 -0.5930 -0.5405 -0.4850 -0.4612 -0.3705 -0.3463 -0.3383 -0.3281 -0.3086 -0.2759 -0.2696 -0.2504 -0.2348 -0.2251 -0.2141 -0.2128 -0.1820 -0.1100 -0.0036 0.0188 0.0241 0.0508 0.0561 0.0616 0.0726 0.0911 0.1274 0.1407 0.1446 0.1599 0.1786 0.1812 0.1867 0.1880 0.2760 0.2828 0.3108 0.3417 0.4255 0.4477 0.4631 0.4658 0.4751 0.4844 0.4978 0.5008 0.5180 0.5218 0.5353 0.5384 0.5797 0.5990 0.6272 0.6418 0.6459 0.6524 0.6998 0.7033 0.7346 0.7369 0.7398 0.7470 0.7727 0.7923 0.8004 0.8214 0.8260 0.8448 0.9207 0.9334 0.9406 0.9645 0.9712 0.9763 0.9951 1.0134 1.0840 1.0893 1.0925 1.1227 1.1334 1.1403 1.1482 1.1521 1.1674 1.1761 1.1888 1.1918 1.2081 1.2263 1.2453 1.2542 1.2663 1.3367 1.3402 1.3538 1.3580 1.3645 1.3829 1.4060 1.4097 1.4132 1.4233 1.4381 1.5004 1.5034 1.5136 1.5334 1.5471 1.5530 1.5717 1.5754 1.6077 1.6186 1.6405 1.6925 1.7024 1.7097 1.7127 1.7310 1.7617 1.7873 1.8017 1.8065 1.8267 1.8306 1.8446 1.8638 1.8724 1.9034 1.9198 1.9461 1.9567 1.9931 1.9958 1.9977 2.0055 2.0327 2.0542 2.0562 2.0697 2.0978 2.1021 2.1230 2.1257 2.1374 2.1648 2.1707 2.1868 2.1897 2.1966 2.2042 2.2067 2.2084 2.2283 2.2470 2.2894 2.3031 2.3381 2.3429 2.3486 2.3530 2.3668 2.3798 2.3866 2.3963 2.4029 2.4125 2.4161 2.4273 2.4335 2.4408 2.4547 2.4725 2.5037 2.5071 2.5202 2.5423 2.5578 2.5669 2.5690 2.5782 2.5823 2.5951 2.5995 2.6225 2.6233 2.6623 2.6661 2.6674 2.6887 2.7262 2.7795 2.8078 2.8143 2.8581 2.9067 2.9137 2.9257 2.9376 2.9424 3.0361 3.0502 3.0596 3.1049 3.1495 3.2596 3.4421 3.7972 3.8568 3.9729 4.1040 4.1188 4.1530 4.3210 4.5761 4.9365 5.0057 5.0617 5.3574 5.4191 5.4428 5.4507 5.5496 5.5931 5.8232 6.0195 6.1984 6.3224 6.3400 6.8317 6.8965 6.9216 7.0172 7.1579 7.2397 7.3369 7.3754 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6339 -13.5802 -7.2638 -7.1125 -5.9455 -5.8377 -4.9508 -4.8736 -4.8708 -4.0384 -4.0274 -3.9733 -3.6750 -3.2835 -2.9838 -2.8829 -2.6257 -2.3848 -2.2133 -2.1058 -2.0973 -1.7153 -1.6974 -1.6903 -1.6808 -1.6703 -1.6254 -1.6106 -1.6063 -1.5794 -1.5720 -1.5167 -1.4969 -1.4664 -1.2055 -1.2027 -1.1962 -1.1857 -1.1682 -1.1662 -1.0796 -1.0745 -1.0419 -1.0167 -1.0056 -1.0035 -0.9844 -0.9745 -0.9531 -0.9408 -0.9287 -0.9063 -0.8402 -0.8389 -0.8083 -0.7873 -0.7730 -0.7479 -0.7416 -0.6785 -0.6307 -0.6293 -0.6200 -0.5852 -0.5822 -0.5644 -0.5300 -0.5013 -0.4412 -0.4297 -0.3153 -0.3119 -0.2946 -0.2758 -0.2693 -0.2325 -0.2246 -0.2209 -0.1716 -0.1441 -0.1143 -0.0772 -0.0751 -0.0587 -0.0081 -0.0014 0.0737 0.0746 0.1421 0.1441 0.1660 0.1708 0.2138 0.2143 0.2973 0.3346 0.3638 0.3728 0.3749 0.3938 0.4037 0.4059 0.4281 0.4297 0.4486 0.5089 0.5131 0.5182 0.5269 0.5348 0.5445 0.5483 0.5513 0.5624 0.5880 0.6244 0.6422 0.7265 0.7459 0.7500 0.7583 0.7851 0.7985 0.8069 0.8173 0.8275 0.8412 0.8518 0.8620 0.8737 0.9170 0.9207 0.9529 0.9586 0.9588 0.9778 0.9854 0.9884 0.9912 1.0046 1.0356 1.0748 1.1043 1.1198 1.1307 1.1342 1.1424 1.1499 1.1581 1.1635 1.1641 1.1919 1.1994 1.2385 1.2469 1.2540 1.2558 1.2873 1.3645 1.3812 1.4071 1.4104 1.4435 1.4453 1.4535 1.4609 1.4637 1.4714 1.4888 1.5042 1.5058 1.5625 1.5675 1.5831 1.5877 1.6005 1.6190 1.6517 1.6554 1.6595 1.6625 1.7025 1.7208 1.7249 1.7415 1.7505 1.7543 1.8187 1.8579 1.8669 1.8685 1.8784 1.8900 1.9131 1.9161 1.9186 1.9312 1.9384 1.9457 1.9677 1.9727 2.0131 2.0349 2.0516 2.0533 2.0833 2.0942 2.1028 2.1313 2.1475 2.1521 2.1564 2.1638 2.1692 2.1870 2.1953 2.2051 2.2115 2.2311 2.2412 2.2591 2.2981 2.2998 2.3203 2.3697 2.3850 2.4011 2.4241 2.4496 2.4745 2.4768 2.4864 2.4981 2.5048 2.5134 2.5266 2.5303 2.5327 2.5365 2.5475 2.5683 2.6087 2.6191 2.6299 2.6375 2.6476 2.6541 2.6585 2.6637 2.6713 2.6754 2.6875 2.6946 2.7059 2.7154 2.7272 2.7391 2.7808 2.7917 2.8060 3.0176 3.0363 3.1416 3.1532 3.1608 3.4319 3.7206 3.7392 4.1626 4.1884 4.2205 4.3217 4.4347 4.4455 4.5892 4.6497 4.6589 4.6702 4.7051 4.8346 4.8649 4.8764 5.3371 5.6083 5.7785 5.8835 5.9073 5.9232 5.9601 6.1365 6.3134 6.3541 6.3584 6.4870 6.6356 6.6749 6.8000 6.8430 7.1212 7.1517 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6340 -13.5802 -7.2620 -7.1134 -6.2251 -5.9107 -5.2726 -5.1904 -4.3113 -3.9603 -3.4277 -3.4214 -3.1240 -2.8234 -2.7350 -2.7177 -2.7147 -2.6396 -2.4261 -2.3293 -2.3223 -2.2958 -1.9354 -1.9343 -1.9100 -1.8869 -1.8694 -1.7710 -1.7077 -1.6690 -1.6670 -1.6547 -1.5131 -1.4971 -1.3394 -1.2229 -1.2154 -1.2053 -1.2014 -1.1834 -1.0938 -1.0705 -1.0632 -1.0570 -1.0433 -1.0332 -0.9930 -0.8689 -0.8603 -0.8078 -0.7963 -0.7807 -0.7671 -0.7633 -0.7553 -0.7430 -0.7399 -0.7013 -0.6893 -0.6810 -0.6668 -0.6539 -0.5962 -0.5356 -0.4845 -0.4596 -0.3718 -0.3442 -0.3387 -0.3292 -0.3090 -0.2750 -0.2693 -0.2512 -0.2361 -0.2251 -0.2172 -0.2096 -0.1806 -0.1088 -0.0043 0.0185 0.0251 0.0492 0.0569 0.0605 0.0729 0.0929 0.1274 0.1411 0.1449 0.1596 0.1784 0.1802 0.1845 0.1880 0.2763 0.2824 0.3098 0.3410 0.4287 0.4474 0.4616 0.4645 0.4773 0.4823 0.4972 0.5044 0.5153 0.5199 0.5357 0.5370 0.5752 0.6007 0.6360 0.6404 0.6473 0.6518 0.6969 0.7041 0.7334 0.7368 0.7386 0.7472 0.7738 0.7911 0.7992 0.8206 0.8260 0.8478 0.9167 0.9341 0.9412 0.9643 0.9671 0.9796 0.9933 1.0133 1.0837 1.0884 1.0953 1.1200 1.1277 1.1402 1.1463 1.1511 1.1746 1.1787 1.1845 1.1954 1.2031 1.2350 1.2445 1.2586 1.2636 1.3381 1.3427 1.3555 1.3571 1.3658 1.3843 1.4049 1.4077 1.4109 1.4247 1.4345 1.4893 1.5022 1.5237 1.5327 1.5469 1.5534 1.5691 1.5839 1.6067 1.6197 1.6428 1.6900 1.7002 1.7082 1.7142 1.7287 1.7603 1.7868 1.8017 1.8063 1.8210 1.8332 1.8473 1.8651 1.8706 1.9024 1.9222 1.9439 1.9558 1.9863 1.9968 1.9972 2.0075 2.0308 2.0523 2.0584 2.0711 2.0974 2.1020 2.1237 2.1244 2.1380 2.1658 2.1732 2.1861 2.1898 2.1936 2.2035 2.2067 2.2093 2.2334 2.2475 2.2877 2.3064 2.3393 2.3402 2.3489 2.3538 2.3660 2.3793 2.3860 2.3938 2.4036 2.4096 2.4188 2.4287 2.4321 2.4405 2.4553 2.4730 2.5052 2.5070 2.5204 2.5426 2.5600 2.5658 2.5694 2.5777 2.5819 2.5950 2.5980 2.6224 2.6233 2.6629 2.6637 2.6701 2.6895 2.7263 2.7812 2.8077 2.8118 2.8588 2.9040 2.9158 2.9259 2.9356 2.9419 3.0290 3.0484 3.0592 3.1126 3.1529 3.2584 3.4435 3.8060 3.8487 3.9695 4.0795 4.1252 4.1562 4.3212 4.5823 4.9621 4.9987 5.0489 5.3519 5.3658 5.4409 5.4539 5.5507 5.6444 5.7663 6.0273 6.1940 6.3177 6.3399 6.8338 6.8679 6.9395 7.0038 7.1509 7.2557 7.3383 7.3918 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6339 -13.5802 -7.2637 -7.1124 -5.9446 -5.8389 -4.9520 -4.8737 -4.8697 -4.0363 -4.0271 -3.9740 -3.6772 -3.2851 -2.9781 -2.8824 -2.6316 -2.3835 -2.2134 -2.1049 -2.0986 -1.7141 -1.6970 -1.6877 -1.6804 -1.6699 -1.6280 -1.6116 -1.6056 -1.5791 -1.5733 -1.5172 -1.4968 -1.4666 -1.2065 -1.2001 -1.1956 -1.1855 -1.1692 -1.1665 -1.0792 -1.0679 -1.0408 -1.0209 -1.0069 -1.0022 -0.9829 -0.9745 -0.9503 -0.9437 -0.9289 -0.9061 -0.8405 -0.8398 -0.8085 -0.7897 -0.7731 -0.7502 -0.7415 -0.6792 -0.6346 -0.6291 -0.6215 -0.5891 -0.5827 -0.5583 -0.5197 -0.5022 -0.4481 -0.4268 -0.3198 -0.3135 -0.2943 -0.2729 -0.2707 -0.2300 -0.2239 -0.2156 -0.1717 -0.1431 -0.1121 -0.0802 -0.0758 -0.0584 -0.0142 -0.0026 0.0714 0.0768 0.1427 0.1438 0.1662 0.1693 0.2124 0.2129 0.3003 0.3321 0.3603 0.3734 0.3751 0.3951 0.4033 0.4077 0.4291 0.4333 0.4486 0.5063 0.5090 0.5138 0.5237 0.5382 0.5476 0.5511 0.5556 0.5613 0.6001 0.6106 0.6477 0.7257 0.7465 0.7506 0.7599 0.7940 0.8032 0.8097 0.8279 0.8302 0.8323 0.8379 0.8521 0.8780 0.9137 0.9317 0.9435 0.9538 0.9688 0.9757 0.9844 0.9902 0.9962 1.0150 1.0242 1.0657 1.1056 1.1204 1.1239 1.1336 1.1454 1.1478 1.1607 1.1636 1.1663 1.1915 1.2011 1.2353 1.2465 1.2531 1.2614 1.2864 1.3619 1.3848 1.3986 1.4023 1.4252 1.4553 1.4612 1.4641 1.4656 1.4707 1.5039 1.5047 1.5146 1.5543 1.5683 1.5783 1.5901 1.6011 1.6193 1.6462 1.6570 1.6598 1.6663 1.7133 1.7205 1.7278 1.7294 1.7471 1.7498 1.8124 1.8602 1.8625 1.8733 1.8772 1.8881 1.9083 1.9175 1.9207 1.9349 1.9369 1.9515 1.9674 1.9710 2.0141 2.0348 2.0517 2.0549 2.0918 2.0941 2.1084 2.1290 2.1482 2.1505 2.1559 2.1589 2.1642 2.1766 2.2019 2.2093 2.2128 2.2283 2.2408 2.2585 2.2955 2.3019 2.3212 2.3749 2.3838 2.4011 2.4207 2.4513 2.4721 2.4782 2.4875 2.4998 2.5036 2.5145 2.5280 2.5304 2.5328 2.5335 2.5458 2.5682 2.6134 2.6189 2.6289 2.6357 2.6435 2.6538 2.6575 2.6640 2.6732 2.6759 2.6853 2.6982 2.7083 2.7125 2.7263 2.7381 2.7837 2.7923 2.7980 3.0151 3.0396 3.1465 3.1515 3.1628 3.4191 3.7181 3.7371 4.1737 4.1790 4.2199 4.3591 4.4373 4.4475 4.5839 4.6371 4.6627 4.6814 4.6901 4.8015 4.8681 4.8795 5.3316 5.6816 5.7858 5.8958 5.9064 5.9186 5.9755 6.1414 6.2905 6.3513 6.3567 6.4793 6.5650 6.6759 6.8016 6.8141 7.1412 7.1575 the Fermi energy is 2.4621 ev ! total energy = -4875.92280505 Ry Harris-Foulkes estimate = -4875.92280505 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70486.38601406 Ry hartree contribution = 35782.67107047 Ry xc contribution = -2022.03750745 Ry ewald contribution = 31852.13545433 Ry Dispersion Correction = -2.24406093 Ry smearing contrib. (-TS) = -0.06174740 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell convergence has been achieved in 46 iterations negative rho (up, down): 6.397E-04 5.010E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004567 0.00045158 0.00785919 atom 2 type 1 force = -0.00039931 -0.00002873 0.00781897 atom 3 type 1 force = -0.00024767 0.00012638 0.00606881 atom 4 type 1 force = -0.00001643 0.00010040 0.00745648 atom 5 type 1 force = -0.00186683 0.00203656 -0.01357177 atom 6 type 1 force = -0.00204234 0.00265160 -0.01329775 atom 7 type 1 force = 0.00061218 -0.00068795 0.00166220 atom 8 type 1 force = 0.00048660 0.00025751 -0.00139354 atom 9 type 1 force = 0.00037387 -0.00298172 -0.00077664 atom 10 type 1 force = 0.00062244 0.00175555 -0.00113190 atom 11 type 1 force = 0.00095262 0.00169659 -0.00027793 atom 12 type 1 force = 0.00268784 -0.00079807 0.00085165 atom 13 type 1 force = -0.00007092 -0.00028610 0.00785972 atom 14 type 1 force = 0.00021270 0.00003229 0.00780136 atom 15 type 1 force = -0.00016641 0.00005008 0.00631405 atom 16 type 1 force = -0.00003276 0.00008890 0.00621641 atom 17 type 1 force = -0.00313174 0.00259516 -0.01362407 atom 18 type 1 force = -0.00184629 0.00265470 -0.01360695 atom 19 type 1 force = 0.00138090 -0.00067023 0.00146601 atom 20 type 1 force = 0.00111377 0.00096050 0.00258055 atom 21 type 1 force = 0.00112114 -0.00065635 0.00010535 atom 22 type 1 force = 0.00218995 -0.00067803 0.00024918 atom 23 type 1 force = 0.00287336 -0.00067203 -0.00074002 atom 24 type 1 force = 0.00183349 -0.00360293 0.00106889 atom 25 type 1 force = -0.00004228 -0.00015624 0.00780927 atom 26 type 1 force = 0.00039332 -0.00000110 0.00783249 atom 27 type 1 force = 0.00004253 0.00022170 0.00616413 atom 28 type 1 force = -0.00008959 0.00014765 0.00628844 atom 29 type 1 force = -0.00250882 0.00223804 -0.01328791 atom 30 type 1 force = -0.00272197 0.00384829 -0.01403841 atom 31 type 1 force = 0.00065727 -0.00060021 0.00082296 atom 32 type 1 force = 0.00143807 0.00005845 0.00189912 atom 33 type 1 force = 0.00114944 -0.00256846 -0.00262912 atom 34 type 1 force = -0.00026587 0.00061396 -0.00059860 atom 35 type 1 force = 0.00008763 -0.00296762 0.00398643 atom 36 type 1 force = 0.00096494 -0.00116292 -0.00139862 atom 37 type 1 force = -0.00005002 0.00030983 0.00774542 atom 38 type 1 force = -0.00023636 0.00002662 0.00776280 atom 39 type 1 force = -0.00004785 0.00002295 0.00617908 atom 40 type 1 force = -0.00016876 0.00006317 0.00631163 atom 41 type 1 force = -0.00200379 0.00330725 -0.01392447 atom 42 type 1 force = -0.00295701 0.00208982 -0.01357323 atom 43 type 1 force = 0.00149716 -0.00235920 0.00391546 atom 44 type 1 force = 0.00060452 -0.00059731 0.00358742 atom 45 type 1 force = 0.00052676 -0.00070306 0.00010790 atom 46 type 1 force = 0.00043728 0.00271201 -0.00230072 atom 47 type 1 force = -0.00043249 -0.00070026 -0.00229632 atom 48 type 1 force = -0.00115952 0.00096690 -0.00205921 atom 49 type 2 force = 0.00082731 0.00057337 0.00384488 atom 50 type 2 force = 0.00205306 -0.00018075 -0.00233404 atom 51 type 3 force = 0.00268611 0.00218294 -0.00273901 atom 52 type 3 force = -0.00234692 -0.00647196 -0.00263495 atom 53 type 3 force = -0.00088219 -0.00338983 -0.00427702 atom 54 type 3 force = -0.00404643 -0.00191971 -0.00312405 Total force = 0.018815 Total SCF correction = 0.000050 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.397E-04 5.010E-04 total stress (Ry/bohr**3) (kbar) P= -29.17 -0.00025395 0.00000170 0.00001152 -37.36 0.25 1.70 0.00000170 -0.00025544 -0.00002433 0.25 -37.58 -3.58 0.00001152 -0.00002433 -0.00008558 1.70 -3.58 -12.59 number of scf cycles = 38 number of bfgs steps = 37 energy old = -4875.9218744985 Ry energy new = -4875.9228050468 Ry CASE: energy _new < energy _old new trust radius = 0.1738313909 bohr new conv_thr = 0.0000000006 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.742601996 3.540916836 5.210857051 Ni 3.497438963 1.786464638 5.218642416 Ni 3.475630042 3.553238759 6.940580734 Ni 1.740121303 1.798726280 6.946008175 Ni 1.689510366 3.592265623 8.597897917 Ni 3.448043632 1.821419717 8.782175285 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.741444152 7.065785837 5.212752132 Ni 3.496650264 5.298687273 5.210162785 Ni 3.477294766 7.109969874 6.955589655 Ni 1.723313083 5.325865595 6.916607512 Ni 1.684291263 7.079393907 8.614486325 Ni 3.469920331 5.343425743 8.605188730 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.251767828 3.540886736 5.215411932 Ni 7.010568331 1.781158147 5.211636853 Ni 7.004711584 3.557460108 6.913624753 Ni 5.219631367 1.800142282 6.947924940 Ni 5.255808487 3.607141901 8.558498121 Ni 6.980733931 1.822290051 8.617872841 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.249211150 7.068664450 5.208960415 Ni 7.012888714 5.302650026 5.204281498 Ni 6.993715199 7.084446410 6.924822962 Ni 5.232832832 5.330926007 6.918340316 Ni 5.250587514 7.075470104 8.617284775 Ni 6.992570941 5.324247833 8.605632766 N 3.636557452 2.138109979 10.800402044 N 2.608010769 2.941827927 11.446420112 H 4.524825734 2.653468740 10.901261330 H 3.760907054 1.230391336 11.280194029 H 2.684165056 2.845905237 12.471090179 H 1.707883958 2.555551241 11.138847262 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001065 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001070 negative rho (up, down): 6.606E-04 5.172E-04 total cpu time spent up to now is 21431.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 7.444E-04 5.900E-04 total cpu time spent up to now is 21454.4 secs total energy = -4875.92238780 Ry Harris-Foulkes estimate = -4875.92351438 Ry estimated scf accuracy < 0.00724813 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 7.1 negative rho (up, down): 7.601E-04 6.203E-04 total cpu time spent up to now is 21470.5 secs total energy = -4875.91138821 Ry Harris-Foulkes estimate = -4875.93355443 Ry estimated scf accuracy < 2.11382501 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 8.0 negative rho (up, down): 8.150E-04 6.807E-04 total cpu time spent up to now is 21485.6 secs total energy = -4875.92050768 Ry Harris-Foulkes estimate = -4875.92529145 Ry estimated scf accuracy < 0.34428912 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 2.7 negative rho (up, down): 8.585E-04 7.282E-04 total cpu time spent up to now is 21495.3 secs total energy = -4875.92244666 Ry Harris-Foulkes estimate = -4875.92356027 Ry estimated scf accuracy < 0.03522781 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.0 negative rho (up, down): 7.016E-04 5.579E-04 total cpu time spent up to now is 21502.4 secs total energy = -4875.92279365 Ry Harris-Foulkes estimate = -4875.92330818 Ry estimated scf accuracy < 0.00922599 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 2.0 negative rho (up, down): 6.643E-04 5.249E-04 total cpu time spent up to now is 21510.3 secs total energy = -4875.92247002 Ry Harris-Foulkes estimate = -4875.92384824 Ry estimated scf accuracy < 0.02440318 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 2.0 negative rho (up, down): 6.574E-04 5.162E-04 total cpu time spent up to now is 21518.2 secs total energy = -4875.92313612 Ry Harris-Foulkes estimate = -4875.92331283 Ry estimated scf accuracy < 0.00294367 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 1.0 negative rho (up, down): 6.535E-04 5.120E-04 total cpu time spent up to now is 21525.4 secs total energy = -4875.92323475 Ry Harris-Foulkes estimate = -4875.92326369 Ry estimated scf accuracy < 0.00048815 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.88E-08, avg # of iterations = 1.5 negative rho (up, down): 6.517E-04 5.121E-04 total cpu time spent up to now is 21533.0 secs total energy = -4875.92323338 Ry Harris-Foulkes estimate = -4875.92329663 Ry estimated scf accuracy < 0.00124524 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.88E-08, avg # of iterations = 2.0 negative rho (up, down): 6.489E-04 5.075E-04 total cpu time spent up to now is 21540.9 secs total energy = -4875.92325269 Ry Harris-Foulkes estimate = -4875.92328430 Ry estimated scf accuracy < 0.00036359 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 1.0 negative rho (up, down): 6.474E-04 5.067E-04 total cpu time spent up to now is 21548.2 secs total energy = -4875.92326702 Ry Harris-Foulkes estimate = -4875.92328360 Ry estimated scf accuracy < 0.00027793 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.63E-08, avg # of iterations = 2.0 negative rho (up, down): 6.466E-04 5.055E-04 total cpu time spent up to now is 21556.0 secs total energy = -4875.92323026 Ry Harris-Foulkes estimate = -4875.92331409 Ry estimated scf accuracy < 0.00590330 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.63E-08, avg # of iterations = 1.0 negative rho (up, down): 6.459E-04 5.065E-04 total cpu time spent up to now is 21563.3 secs total energy = -4875.92324881 Ry Harris-Foulkes estimate = -4875.92331063 Ry estimated scf accuracy < 0.00583757 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.63E-08, avg # of iterations = 1.0 negative rho (up, down): 6.454E-04 5.063E-04 total cpu time spent up to now is 21570.3 secs total energy = -4875.92328126 Ry Harris-Foulkes estimate = -4875.92328684 Ry estimated scf accuracy < 0.00019122 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 1.0 negative rho (up, down): 6.450E-04 5.060E-04 total cpu time spent up to now is 21577.4 secs total energy = -4875.92328417 Ry Harris-Foulkes estimate = -4875.92328711 Ry estimated scf accuracy < 0.00005596 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.445E-04 5.053E-04 total cpu time spent up to now is 21584.6 secs total energy = -4875.92328504 Ry Harris-Foulkes estimate = -4875.92328748 Ry estimated scf accuracy < 0.00004159 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.442E-04 5.051E-04 total cpu time spent up to now is 21591.8 secs total energy = -4875.92328569 Ry Harris-Foulkes estimate = -4875.92328719 Ry estimated scf accuracy < 0.00002584 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.23E-09, avg # of iterations = 1.0 negative rho (up, down): 6.440E-04 5.048E-04 total cpu time spent up to now is 21599.0 secs total energy = -4875.92328641 Ry Harris-Foulkes estimate = -4875.92328701 Ry estimated scf accuracy < 0.00001107 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 1.0 negative rho (up, down): 6.438E-04 5.048E-04 total cpu time spent up to now is 21606.2 secs total energy = -4875.92328680 Ry Harris-Foulkes estimate = -4875.92328702 Ry estimated scf accuracy < 0.00000558 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 negative rho (up, down): 6.437E-04 5.047E-04 total cpu time spent up to now is 21614.0 secs total energy = -4875.92328690 Ry Harris-Foulkes estimate = -4875.92328713 Ry estimated scf accuracy < 0.00000435 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-10, avg # of iterations = 1.0 negative rho (up, down): 6.437E-04 5.046E-04 total cpu time spent up to now is 21621.2 secs total energy = -4875.92328703 Ry Harris-Foulkes estimate = -4875.92328714 Ry estimated scf accuracy < 0.00000214 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 1.0 negative rho (up, down): 6.436E-04 5.045E-04 total cpu time spent up to now is 21628.3 secs total energy = -4875.92328704 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 0.00000367 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 1.0 negative rho (up, down): 6.435E-04 5.044E-04 total cpu time spent up to now is 21635.4 secs total energy = -4875.92328700 Ry Harris-Foulkes estimate = -4875.92328726 Ry estimated scf accuracy < 0.00002969 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 1.0 negative rho (up, down): 6.435E-04 5.043E-04 total cpu time spent up to now is 21642.6 secs total energy = -4875.92328712 Ry Harris-Foulkes estimate = -4875.92328715 Ry estimated scf accuracy < 0.00000137 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.043E-04 total cpu time spent up to now is 21649.7 secs total energy = -4875.92328713 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 0.00000089 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.042E-04 total cpu time spent up to now is 21656.9 secs total energy = -4875.92328712 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 0.00000133 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.042E-04 total cpu time spent up to now is 21664.1 secs total energy = -4875.92328715 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.042E-04 total cpu time spent up to now is 21671.3 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 2.0 negative rho (up, down): 6.434E-04 5.042E-04 total cpu time spent up to now is 21679.1 secs total energy = -4875.92328715 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21686.4 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21693.6 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21700.7 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21707.8 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21714.9 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21722.0 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21729.2 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21736.3 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21743.5 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.53E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21750.6 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.53E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21757.7 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21764.8 secs total energy = -4875.92328717 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21772.0 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21779.2 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21786.3 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21793.5 secs total energy = -4875.92328717 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21800.6 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 5.8E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21807.7 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328717 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 total cpu time spent up to now is 21814.8 secs total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.434E-04 5.041E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7156 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6517 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6541 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6144 constr: 0.0000 atom: 6 charge: 7.3418 magn: 0.6209 constr: 0.0000 atom: 7 charge: 7.3293 magn: 0.6079 constr: 0.0000 atom: 8 charge: 7.3327 magn: 0.6197 constr: 0.0000 atom: 9 charge: 7.2807 magn: 0.6374 constr: 0.0000 atom: 10 charge: 7.2896 magn: 0.6289 constr: 0.0000 atom: 11 charge: 7.0530 magn: 0.6819 constr: 0.0000 atom: 12 charge: 7.1798 magn: 0.5861 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7166 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7166 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6512 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6452 constr: 0.0000 atom: 17 charge: 7.3418 magn: 0.6184 constr: 0.0000 atom: 18 charge: 7.3420 magn: 0.6095 constr: 0.0000 atom: 19 charge: 7.3291 magn: 0.6125 constr: 0.0000 atom: 20 charge: 7.3284 magn: 0.6180 constr: 0.0000 atom: 21 charge: 7.3010 magn: 0.6306 constr: 0.0000 atom: 22 charge: 7.2693 magn: 0.6267 constr: 0.0000 atom: 23 charge: 7.2557 magn: 0.7035 constr: 0.0000 atom: 24 charge: 7.2409 magn: 0.6894 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7201 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7172 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6518 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6456 constr: 0.0000 atom: 29 charge: 7.3419 magn: 0.6131 constr: 0.0000 atom: 30 charge: 7.3418 magn: 0.6222 constr: 0.0000 atom: 31 charge: 7.3317 magn: 0.6072 constr: 0.0000 atom: 32 charge: 7.3292 magn: 0.6205 constr: 0.0000 atom: 33 charge: 7.2904 magn: 0.6334 constr: 0.0000 atom: 34 charge: 7.3139 magn: 0.6389 constr: 0.0000 atom: 35 charge: 7.2383 magn: 0.6809 constr: 0.0000 atom: 36 charge: 7.2887 magn: 0.6832 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7181 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6508 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6447 constr: 0.0000 atom: 41 charge: 7.3420 magn: 0.6140 constr: 0.0000 atom: 42 charge: 7.3420 magn: 0.6120 constr: 0.0000 atom: 43 charge: 7.3283 magn: 0.6090 constr: 0.0000 atom: 44 charge: 7.3269 magn: 0.6200 constr: 0.0000 atom: 45 charge: 7.3040 magn: 0.6334 constr: 0.0000 atom: 46 charge: 7.3021 magn: 0.6330 constr: 0.0000 atom: 47 charge: 7.2670 magn: 0.7007 constr: 0.0000 atom: 48 charge: 7.2739 magn: 0.7032 constr: 0.0000 atom: 49 charge: 0.2080 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.2719 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0142 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0680 magn: 0.0001 constr: 0.0000 atom: 53 charge: 0.0862 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6377 magn: -0.0009 constr: 0.0000 total cpu time spent up to now is 21821.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6180 -13.5146 -7.2259 -7.0819 -6.5280 -5.9446 -5.5535 -4.2387 -3.6953 -3.6875 -3.6862 -3.6748 -3.0451 -2.9403 -2.9381 -2.9267 -2.8640 -2.6313 -2.4390 -2.4291 -2.4197 -2.4110 -2.2441 -2.2151 -2.2140 -2.1636 -2.1623 -2.1604 -2.1193 -2.1192 -2.0329 -2.0323 -2.0263 -1.9559 -1.7770 -1.7669 -1.7526 -1.7186 -1.7183 -1.5398 -1.5044 -1.4964 -1.4961 -1.4249 -1.3739 -1.3721 -1.3658 -1.3533 -1.3520 -1.3401 -1.2384 -1.2340 -1.2244 -1.2189 -1.2065 -1.1931 -1.0334 -0.9413 -0.9383 -0.9322 -0.9259 -0.9250 -0.9210 -0.9179 -0.9151 -0.7955 -0.7944 -0.7908 -0.7830 -0.7800 -0.7771 -0.7694 -0.7654 -0.7613 -0.7585 -0.7054 -0.7003 -0.6966 -0.6938 -0.6833 -0.6750 -0.6710 -0.6344 -0.5880 -0.5878 -0.5863 -0.5839 -0.5562 -0.5002 -0.4154 -0.4104 -0.4069 -0.3848 -0.3605 -0.3518 -0.3495 -0.3400 -0.2284 -0.2179 -0.2160 -0.2027 -0.1934 -0.1621 -0.1466 -0.1450 -0.1336 -0.0757 -0.0709 -0.0701 -0.0644 -0.0583 -0.0515 -0.0437 -0.0352 0.0064 0.0201 0.0374 0.0458 0.0587 0.0668 0.0776 0.0869 0.1008 0.1569 0.1664 0.1764 0.1779 0.1871 0.1945 0.2017 0.2217 0.3211 0.3278 0.3322 0.3559 0.3683 0.3705 0.4971 0.5210 0.5231 0.5371 0.5544 0.5944 0.6229 0.6235 0.6239 0.6242 0.6518 0.6670 0.6759 0.6831 0.6911 0.7067 0.7078 0.7173 0.7196 0.7311 0.7533 0.7898 0.8003 0.8212 0.8366 0.8369 0.8479 0.8679 0.9025 0.9055 0.9089 0.9162 0.9271 0.9340 0.9371 0.9394 0.9418 0.9753 0.9837 1.0001 1.0140 1.0236 1.0273 1.0301 1.0338 1.0422 1.0482 1.0910 1.1146 1.1166 1.1232 1.1407 1.1430 1.1548 1.1573 1.1654 1.1911 1.1956 1.1981 1.2063 1.2556 1.2990 1.3051 1.3092 1.3459 1.3527 1.3657 1.3671 1.3707 1.3717 1.3763 1.3829 1.3847 1.3904 1.4799 1.5270 1.5328 1.5355 1.5492 1.5636 1.5678 1.5736 1.5888 1.6245 1.6412 1.6764 1.6797 1.7043 1.7127 1.7154 1.7183 1.7309 1.7360 1.7398 1.7704 1.7720 1.7888 1.8003 1.8046 1.8605 1.8690 1.8710 1.8805 1.8823 1.8870 1.8919 1.8948 1.8976 1.9074 1.9190 1.9885 1.9900 2.0043 2.0102 2.0119 2.0134 2.0174 2.0198 2.0425 2.0430 2.0769 2.2752 2.2791 2.6107 2.6209 2.6276 2.6340 2.6652 2.6876 2.7215 2.7609 3.2267 3.2525 3.2616 3.2761 3.3493 3.4053 3.4245 3.4340 3.4404 3.7374 3.7480 3.7678 3.9374 4.3403 4.9910 5.3102 5.3218 5.3239 5.3408 5.3794 5.6011 5.9771 6.5144 6.5786 6.6826 6.8761 6.8774 6.9651 6.9713 7.0060 7.0061 7.0685 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6179 -13.5148 -7.2279 -7.0808 -6.1796 -5.9251 -5.2311 -5.1469 -4.2799 -3.9346 -3.4355 -3.4344 -3.1207 -2.8932 -2.8135 -2.7995 -2.7966 -2.7036 -2.5521 -2.5430 -2.5022 -2.4650 -2.2585 -2.2475 -2.1985 -2.1222 -2.0972 -2.0367 -2.0331 -1.9377 -1.9159 -1.9041 -1.8890 -1.8521 -1.7109 -1.6593 -1.6363 -1.6158 -1.6046 -1.5826 -1.5668 -1.5600 -1.5417 -1.4553 -1.4343 -1.3694 -1.3370 -1.3336 -1.3237 -1.3198 -1.3073 -1.2844 -1.2695 -1.2314 -1.2228 -1.2083 -1.1793 -1.1674 -1.1506 -1.1329 -1.1303 -1.1196 -1.0683 -1.0522 -1.0401 -0.9648 -0.8827 -0.8742 -0.8085 -0.8017 -0.7666 -0.7525 -0.7494 -0.7477 -0.7424 -0.7385 -0.7305 -0.7246 -0.6782 -0.5836 -0.5649 -0.5375 -0.5287 -0.5098 -0.4922 -0.4747 -0.4505 -0.4434 -0.3938 -0.3838 -0.3584 -0.3521 -0.3512 -0.3454 -0.3211 -0.3127 -0.2993 -0.2805 -0.2461 -0.2085 -0.2018 -0.1457 -0.0990 -0.0951 -0.0764 -0.0722 -0.0667 -0.0606 -0.0562 -0.0462 -0.0309 -0.0204 0.0091 0.0183 0.0523 0.0697 0.0794 0.0953 0.1031 0.1190 0.1463 0.1522 0.1572 0.1667 0.1684 0.1726 0.2029 0.2166 0.2608 0.2765 0.2914 0.2987 0.3016 0.3087 0.3142 0.3256 0.3514 0.3611 0.3736 0.4591 0.4688 0.4847 0.4954 0.5144 0.5186 0.5228 0.5294 0.5338 0.5430 0.5606 0.5654 0.5736 0.6037 0.6080 0.6666 0.7285 0.7336 0.7497 0.7570 0.7578 0.7751 0.7782 0.7864 0.7878 0.7940 0.8052 0.8108 0.8387 0.9155 0.9286 0.9355 0.9381 0.9729 0.9851 0.9888 1.0025 1.0471 1.0622 1.0690 1.0745 1.0880 1.1120 1.1348 1.1509 1.1573 1.1786 1.1802 1.2035 1.2421 1.2490 1.2725 1.2800 1.2924 1.3026 1.3148 1.3179 1.3292 1.3428 1.3475 1.3520 1.3725 1.3834 1.4065 1.4118 1.4160 1.4269 1.4302 1.4377 1.4522 1.5066 1.5108 1.5232 1.5285 1.5377 1.5427 1.5493 1.5529 1.5824 1.6025 1.6041 1.6305 1.6344 1.6383 1.6438 1.6769 1.6943 1.7022 1.7086 1.7117 1.7141 1.7282 1.7331 1.7383 1.7494 1.7557 1.7613 1.7694 1.7895 1.7984 1.8107 1.8162 1.8224 1.8254 1.8325 1.8409 1.8580 1.8603 1.8884 1.8962 1.9040 1.9057 1.9226 1.9431 1.9891 2.0135 2.0213 2.0366 2.0546 2.1151 2.2926 2.2989 2.3408 2.3458 2.4921 2.5008 2.5404 2.5712 2.5812 2.7474 2.9704 3.5214 3.5691 3.7232 3.7540 3.7968 3.8600 4.0486 4.1898 4.7393 4.8253 4.9219 5.1017 5.1117 5.1380 5.2905 5.3629 5.4222 5.6469 5.7749 6.1406 6.2150 6.3281 6.6767 6.8111 6.8527 6.9518 7.0342 7.1301 7.2748 7.3620 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6178 -13.5154 -7.2289 -7.0827 -5.9396 -5.8030 -4.9151 -4.8374 -4.8340 -4.0263 -4.0149 -3.9645 -3.6653 -3.3373 -3.0266 -2.9359 -2.7115 -2.5522 -2.3400 -2.2777 -2.2698 -2.0379 -2.0137 -2.0119 -2.0018 -1.9644 -1.9354 -1.9133 -1.8724 -1.8635 -1.8441 -1.8315 -1.8021 -1.7633 -1.6239 -1.6196 -1.5959 -1.5869 -1.5564 -1.5551 -1.5337 -1.4771 -1.4709 -1.4598 -1.4505 -1.4436 -1.4203 -1.4047 -1.3894 -1.3845 -1.3754 -1.3579 -1.3274 -1.3258 -1.3181 -1.3136 -1.2709 -1.2362 -1.2324 -1.2113 -1.1607 -1.1583 -1.0284 -1.0277 -0.9947 -0.9927 -0.9739 -0.9058 -0.9010 -0.8652 -0.8512 -0.8412 -0.7930 -0.7827 -0.7744 -0.7512 -0.7188 -0.7104 -0.5869 -0.5718 -0.5608 -0.5582 -0.5555 -0.5489 -0.5338 -0.5017 -0.4743 -0.4580 -0.4463 -0.4449 -0.4373 -0.3867 -0.3671 -0.3661 -0.2674 -0.2344 -0.2316 -0.1733 -0.1480 -0.1411 -0.1326 -0.1008 -0.0955 -0.0937 -0.0731 -0.0671 -0.0597 -0.0378 -0.0186 -0.0022 0.0018 0.0064 0.0078 0.0138 0.0827 0.0873 0.1178 0.1231 0.1314 0.1436 0.1554 0.1565 0.1722 0.1803 0.1878 0.2096 0.2161 0.2358 0.2384 0.2549 0.2724 0.2815 0.2888 0.2974 0.3006 0.3381 0.3441 0.3481 0.3519 0.3621 0.4283 0.4500 0.4692 0.4841 0.4900 0.5115 0.5129 0.5381 0.5537 0.5659 0.5810 0.5814 0.5889 0.5929 0.6035 0.6162 0.6329 0.6754 0.7244 0.7366 0.7818 0.7829 0.7899 0.8028 0.8142 0.8197 0.8262 0.8293 0.8364 0.8442 0.8466 0.8890 0.9171 0.9263 0.9431 0.9540 0.9871 1.0031 1.0085 1.0114 1.0204 1.0852 1.0901 1.0948 1.1110 1.1300 1.1441 1.1751 1.1836 1.1850 1.2214 1.2300 1.2330 1.2368 1.2493 1.2547 1.2564 1.2606 1.2855 1.3040 1.3081 1.3468 1.3576 1.4059 1.4085 1.4211 1.4238 1.4290 1.4309 1.4642 1.4721 1.4853 1.4873 1.4907 1.5064 1.5178 1.5252 1.5361 1.5520 1.5557 1.5921 1.6124 1.6387 1.6538 1.6676 1.6734 1.7170 1.7367 1.7427 1.7558 1.7644 1.7771 1.7784 1.7826 1.7987 1.8085 1.8097 1.8147 1.8205 1.8263 1.8421 1.8620 1.8788 1.8798 1.8899 1.8960 1.8983 1.9002 1.9086 1.9109 1.9146 1.9185 1.9277 1.9299 1.9348 1.9633 1.9951 1.9993 2.0127 2.0552 2.4931 2.5571 2.6092 2.6108 2.7142 3.0531 3.2726 3.2893 3.7054 3.7271 3.9200 4.0254 4.0375 4.0526 4.2992 4.3239 4.3985 4.4135 4.4505 4.5931 4.5983 4.6375 5.2687 5.4686 5.6219 5.6434 5.6623 5.6812 5.7518 6.0252 6.0842 6.0852 6.2241 6.4546 6.5081 6.5874 6.6349 6.6875 6.9325 6.9671 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6179 -13.5154 -7.2271 -7.0836 -6.1779 -5.9146 -5.2329 -5.1480 -4.2828 -3.9371 -3.4379 -3.4299 -3.1313 -2.8764 -2.8147 -2.8000 -2.7944 -2.7092 -2.5518 -2.5426 -2.5024 -2.4587 -2.2585 -2.2481 -2.1970 -2.1217 -2.1009 -2.0399 -2.0338 -1.9388 -1.9145 -1.9039 -1.8906 -1.8464 -1.7089 -1.6596 -1.6367 -1.6154 -1.6046 -1.5813 -1.5714 -1.5599 -1.5407 -1.4543 -1.4374 -1.3703 -1.3344 -1.3321 -1.3250 -1.3210 -1.3065 -1.2832 -1.2702 -1.2318 -1.2210 -1.2084 -1.1797 -1.1677 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1.3015 1.3155 1.3195 1.3300 1.3407 1.3477 1.3537 1.3651 1.3828 1.4064 1.4119 1.4159 1.4249 1.4303 1.4400 1.4527 1.5053 1.5119 1.5217 1.5293 1.5373 1.5427 1.5478 1.5524 1.5859 1.6025 1.6092 1.6300 1.6339 1.6384 1.6426 1.6765 1.6938 1.7021 1.7081 1.7099 1.7150 1.7291 1.7333 1.7392 1.7480 1.7552 1.7616 1.7720 1.7877 1.7983 1.8113 1.8167 1.8222 1.8258 1.8314 1.8410 1.8538 1.8603 1.8900 1.8984 1.9041 1.9055 1.9213 1.9436 1.9913 2.0139 2.0188 2.0375 2.0551 2.1150 2.2907 2.3012 2.3408 2.3451 2.4880 2.5034 2.5249 2.5783 2.5885 2.7468 2.9719 3.5310 3.5597 3.7276 3.7493 3.7933 3.8396 4.0466 4.2024 4.7552 4.8100 4.9313 5.1020 5.1101 5.1369 5.2216 5.3699 5.4609 5.6040 5.7905 6.1262 6.2154 6.3202 6.6634 6.8432 6.8611 6.9002 7.0431 7.1572 7.2903 7.3440 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6178 -13.5154 -7.2288 -7.0827 -5.9387 -5.8042 -4.9164 -4.8373 -4.8330 -4.0235 -4.0151 -3.9654 -3.6677 -3.3390 -3.0190 -2.9360 -2.7206 -2.5492 -2.3399 -2.2770 -2.2703 -2.0338 -2.0136 -2.0119 -2.0062 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0.6135 0.6270 0.6705 0.7211 0.7415 0.7689 0.7781 0.7805 0.8045 0.8155 0.8158 0.8313 0.8404 0.8428 0.8455 0.8629 0.8928 0.9174 0.9226 0.9351 0.9600 0.9864 1.0010 1.0059 1.0108 1.0288 1.0839 1.0977 1.1044 1.1090 1.1114 1.1403 1.1776 1.1802 1.1868 1.2171 1.2314 1.2332 1.2377 1.2471 1.2543 1.2572 1.2619 1.2877 1.3019 1.3048 1.3484 1.3550 1.4080 1.4100 1.4200 1.4237 1.4310 1.4364 1.4642 1.4796 1.4833 1.4870 1.4916 1.4989 1.5182 1.5258 1.5364 1.5394 1.5563 1.5913 1.6149 1.6431 1.6542 1.6694 1.6751 1.7166 1.7354 1.7408 1.7526 1.7637 1.7771 1.7804 1.7835 1.7997 1.8073 1.8107 1.8144 1.8209 1.8244 1.8405 1.8628 1.8797 1.8808 1.8900 1.8942 1.8975 1.9007 1.9066 1.9095 1.9149 1.9171 1.9293 1.9309 1.9374 1.9595 1.9984 2.0035 2.0119 2.0479 2.4891 2.5621 2.6053 2.6108 2.7215 3.0396 3.2706 3.2870 3.7160 3.7185 3.9192 4.0338 4.0488 4.0741 4.2991 4.3157 4.3865 4.4326 4.4455 4.5691 4.5969 4.6168 5.2646 5.5384 5.6236 5.6502 5.6656 5.6808 5.7756 6.0197 6.0841 6.0916 6.1931 6.4030 6.5210 6.5900 6.5976 6.6854 6.9534 6.9578 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6085 -13.5097 -7.2210 -7.0754 -6.5786 -5.9485 -5.5981 -4.2718 -3.7018 -3.6962 -3.6952 -3.6840 -3.0073 -2.9192 -2.9168 -2.9059 -2.8210 -2.5304 -2.1008 -2.0897 -2.0727 -2.0629 -1.9699 -1.9249 -1.9244 -1.9171 -1.9058 -1.9044 -1.8949 -1.8606 -1.8589 -1.8528 -1.8520 -1.8123 -1.3868 -1.3697 -1.2374 -1.2024 -1.1862 -1.1733 -1.1730 -1.1634 -1.1633 -1.0610 -1.0581 -1.0533 -1.0096 -0.8702 -0.8663 -0.8628 -0.8507 -0.8277 -0.7879 -0.7866 -0.7620 -0.7176 -0.5672 -0.5592 -0.5553 -0.5308 -0.4976 -0.4330 -0.3421 -0.3355 -0.3344 -0.3252 -0.2581 -0.2550 -0.2446 -0.2427 -0.2278 -0.2252 -0.2184 -0.2071 -0.2034 -0.1893 -0.1605 -0.1493 -0.1432 -0.1173 -0.1043 -0.1020 -0.1015 -0.0671 -0.0369 -0.0368 -0.0367 -0.0353 0.0942 0.0981 0.1013 0.1192 0.1219 0.1316 0.1337 0.1370 0.1424 0.3030 0.3101 0.3310 0.3379 0.3772 0.4044 0.4161 0.4230 0.4533 0.4654 0.4708 0.4997 0.5132 0.5181 0.5230 0.5350 0.5455 0.6098 0.6347 0.6405 0.6468 0.6489 0.6584 0.6925 0.7392 0.7429 0.7452 0.7537 0.7619 0.7746 0.8013 0.8037 0.8140 0.8336 0.9133 0.9401 0.9490 0.9675 0.9712 0.9781 0.9829 0.9933 1.0782 1.0801 1.1493 1.1971 1.2769 1.2858 1.3035 1.3122 1.3255 1.3377 1.3385 1.3385 1.3395 1.3442 1.3581 1.3796 1.3839 1.3972 1.4034 1.4044 1.4177 1.4195 1.4360 1.4541 1.4974 1.5024 1.5065 1.5111 1.5197 1.5238 1.5322 1.5712 1.5866 1.6005 1.6196 1.6254 1.6280 1.6394 1.6435 1.6462 1.6523 1.6808 1.6999 1.7059 1.7071 1.7407 1.7445 1.7481 1.7639 1.7722 1.7793 1.7843 1.7943 1.8052 1.8273 1.8403 1.8456 1.8488 1.8533 1.9015 1.9098 1.9472 1.9599 1.9639 1.9862 1.9913 2.0491 2.0797 2.0909 2.0990 2.1078 2.1098 2.1170 2.1180 2.1230 2.1294 2.1336 2.1515 2.1907 2.1919 2.2038 2.2479 2.2796 2.3161 2.3959 2.4354 2.4377 2.4598 2.4882 2.4918 2.4939 2.5040 2.5113 2.5151 2.5213 2.5216 2.5313 2.5384 2.5465 2.5479 2.5737 2.5743 2.6279 2.6360 2.6434 2.6483 2.6513 2.6545 2.6612 2.7523 2.7707 2.7712 2.7804 2.7938 2.7987 2.8041 2.8062 2.8082 2.8188 2.9321 2.9794 2.9879 3.0174 3.0907 3.1153 3.1841 3.1944 3.2003 3.2204 3.4207 3.6633 3.6685 3.6784 3.7370 3.8956 3.9040 3.9095 3.9247 4.1690 4.1784 4.1971 4.2828 4.3866 4.9938 5.3460 5.3490 5.5558 5.5851 5.6262 5.8191 5.9831 6.4929 6.6805 6.7713 6.9588 6.9639 7.0370 7.0611 7.1321 7.2034 7.2035 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6085 -13.5099 -7.2230 -7.0741 -6.2281 -5.9272 -5.2768 -5.1912 -4.3135 -3.9613 -3.4276 -3.4269 -3.1106 -2.8276 -2.7387 -2.7200 -2.7182 -2.6249 -2.4277 -2.3337 -2.3247 -2.2995 -1.9390 -1.9374 -1.9155 -1.8870 -1.8680 -1.7723 -1.7122 -1.6747 -1.6693 -1.6656 -1.5167 -1.4990 -1.3459 -1.2275 -1.2195 -1.2096 -1.2017 -1.1841 -1.0962 -1.0739 -1.0659 -1.0616 -1.0473 -1.0394 -0.9969 -0.8730 -0.8622 -0.8114 -0.7990 -0.7833 -0.7733 -0.7692 -0.7571 -0.7460 -0.7452 -0.6998 -0.6959 -0.6813 -0.6684 -0.6582 -0.5972 -0.5185 -0.4888 -0.4660 -0.3755 -0.3501 -0.3438 -0.3311 -0.3135 -0.2794 -0.2729 -0.2547 -0.2378 -0.2287 -0.2176 -0.2167 -0.1858 -0.1136 -0.0076 0.0137 0.0195 0.0457 0.0509 0.0571 0.0671 0.0854 0.1227 0.1366 0.1393 0.1559 0.1735 0.1764 0.1817 0.1840 0.2725 0.2793 0.3055 0.3370 0.4207 0.4438 0.4585 0.4612 0.4712 0.4795 0.4932 0.4975 0.5120 0.5159 0.5316 0.5348 0.5744 0.5924 0.6242 0.6386 0.6426 0.6488 0.6951 0.6994 0.7306 0.7323 0.7360 0.7420 0.7676 0.7875 0.7949 0.8184 0.8222 0.8416 0.9152 0.9279 0.9359 0.9600 0.9679 0.9738 0.9889 1.0079 1.0786 1.0838 1.0862 1.1185 1.1270 1.1348 1.1418 1.1474 1.1632 1.1715 1.1832 1.1865 1.2002 1.2230 1.2404 1.2486 1.2591 1.3329 1.3360 1.3487 1.3541 1.3593 1.3796 1.4015 1.4049 1.4077 1.4170 1.4324 1.4945 1.4983 1.5115 1.5279 1.5426 1.5489 1.5666 1.5702 1.6022 1.6135 1.6357 1.6876 1.6980 1.7051 1.7077 1.7265 1.7552 1.7819 1.7962 1.8017 1.8218 1.8238 1.8401 1.8581 1.8668 1.8986 1.9150 1.9398 1.9514 1.9874 1.9903 1.9922 1.9993 2.0273 2.0491 2.0511 2.0633 2.0918 2.0966 2.1174 2.1203 2.1320 2.1596 2.1657 2.1818 2.1840 2.1907 2.1993 2.2016 2.2036 2.2235 2.2403 2.2845 2.2961 2.3329 2.3373 2.3427 2.3473 2.3618 2.3739 2.3808 2.3901 2.3978 2.4067 2.4107 2.4212 2.4279 2.4350 2.4492 2.4672 2.4979 2.5010 2.5143 2.5370 2.5535 2.5617 2.5643 2.5731 2.5774 2.5909 2.5951 2.6171 2.6187 2.6567 2.6603 2.6617 2.6841 2.7204 2.7729 2.8028 2.8092 2.8527 2.9013 2.9084 2.9199 2.9318 2.9370 3.0312 3.0451 3.0544 3.0990 3.1441 3.2530 3.4344 3.7920 3.8505 3.9688 4.0994 4.1134 4.1460 4.3136 4.5692 4.9337 5.0013 5.0556 5.3503 5.4185 5.4386 5.4471 5.5427 5.5872 5.8161 6.0129 6.1966 6.3217 6.3386 6.8308 6.8915 6.9108 7.0213 7.1540 7.2286 7.3357 7.3777 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6084 -13.5105 -7.2241 -7.0761 -5.9485 -5.8414 -4.9565 -4.8755 -4.8730 -4.0431 -4.0330 -3.9750 -3.6778 -3.2869 -2.9748 -2.8868 -2.6041 -2.3863 -2.2142 -2.1072 -2.0989 -1.7189 -1.7009 -1.6920 -1.6826 -1.6728 -1.6270 -1.6147 -1.6098 -1.5836 -1.5763 -1.5205 -1.5013 -1.4713 -1.2091 -1.2051 -1.2005 -1.1900 -1.1715 -1.1699 -1.0839 -1.0783 -1.0453 -1.0221 -1.0097 -1.0083 -0.9884 -0.9799 -0.9567 -0.9446 -0.9324 -0.9099 -0.8446 -0.8433 -0.8124 -0.7913 -0.7780 -0.7496 -0.7438 -0.6834 -0.6339 -0.6320 -0.6225 -0.5892 -0.5872 -0.5512 -0.5230 -0.5054 -0.4478 -0.4333 -0.3210 -0.3170 -0.2984 -0.2800 -0.2742 -0.2378 -0.2292 -0.2253 -0.1759 -0.1499 -0.1188 -0.0809 -0.0793 -0.0625 -0.0131 -0.0058 0.0687 0.0700 0.1372 0.1403 0.1613 0.1663 0.2094 0.2097 0.2931 0.3300 0.3597 0.3691 0.3708 0.3898 0.3999 0.4023 0.4251 0.4265 0.4437 0.5040 0.5083 0.5133 0.5228 0.5287 0.5398 0.5424 0.5473 0.5576 0.5826 0.6222 0.6359 0.7208 0.7418 0.7445 0.7526 0.7833 0.7926 0.8009 0.8135 0.8225 0.8375 0.8499 0.8587 0.8718 0.9123 0.9162 0.9480 0.9534 0.9552 0.9721 0.9801 0.9846 0.9870 0.9986 1.0325 1.0686 1.0984 1.1148 1.1266 1.1304 1.1386 1.1446 1.1521 1.1582 1.1598 1.1866 1.1932 1.2330 1.2418 1.2479 1.2500 1.2831 1.3584 1.3760 1.4025 1.4039 1.4364 1.4417 1.4488 1.4563 1.4583 1.4661 1.4858 1.4987 1.5004 1.5563 1.5629 1.5775 1.5834 1.5953 1.6138 1.6459 1.6517 1.6546 1.6580 1.6951 1.7158 1.7214 1.7373 1.7472 1.7502 1.8133 1.8524 1.8608 1.8637 1.8729 1.8852 1.9072 1.9107 1.9135 1.9256 1.9331 1.9402 1.9621 1.9664 2.0071 2.0296 2.0463 2.0485 2.0791 2.0894 2.0966 2.1254 2.1424 2.1460 2.1507 2.1586 2.1632 2.1803 2.1896 2.1993 2.2059 2.2249 2.2355 2.2537 2.2923 2.2945 2.3147 2.3645 2.3794 2.3954 2.4186 2.4439 2.4688 2.4716 2.4810 2.4929 2.5000 2.5074 2.5206 2.5250 2.5272 2.5308 2.5422 2.5629 2.6031 2.6140 2.6249 2.6324 2.6416 2.6490 2.6536 2.6584 2.6653 2.6700 2.6824 2.6889 2.7011 2.7097 2.7222 2.7339 2.7752 2.7861 2.7995 3.0124 3.0305 3.1359 3.1485 3.1545 3.4255 3.7148 3.7316 4.1571 4.1843 4.2130 4.3168 4.4297 4.4386 4.5836 4.6440 4.6532 4.6644 4.7023 4.8283 4.8607 4.8712 5.3358 5.6003 5.7773 5.8766 5.9002 5.9182 5.9546 6.1291 6.3079 6.3499 6.3546 6.4919 6.6308 6.6759 6.7949 6.8350 7.1156 7.1449 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6085 -13.5105 -7.2222 -7.0770 -6.2267 -5.9156 -5.2787 -5.1925 -4.3166 -3.9639 -3.4301 -3.4222 -3.1214 -2.8088 -2.7395 -2.7208 -2.7168 -2.6327 -2.4238 -2.3337 -2.3246 -2.2959 -1.9395 -1.9379 -1.9143 -1.8901 -1.8718 -1.7748 -1.7109 -1.6734 -1.6697 -1.6598 -1.5164 -1.4999 -1.3442 -1.2261 -1.2206 -1.2085 -1.2045 -1.1871 -1.0960 -1.0751 -1.0664 -1.0604 -1.0484 -1.0377 -0.9968 -0.8721 -0.8641 -0.8116 -0.7989 -0.7834 -0.7730 -0.7688 -0.7578 -0.7457 -0.7431 -0.7040 -0.6942 -0.6849 -0.6701 -0.6589 -0.5999 -0.5159 -0.4885 -0.4639 -0.3764 -0.3490 -0.3438 -0.3319 -0.3138 -0.2787 -0.2734 -0.2549 -0.2393 -0.2288 -0.2220 -0.2122 -0.1844 -0.1126 -0.0084 0.0138 0.0201 0.0437 0.0517 0.0570 0.0672 0.0870 0.1223 0.1366 0.1396 0.1557 0.1738 0.1768 0.1790 0.1838 0.2724 0.2792 0.3047 0.3361 0.4227 0.4437 0.4574 0.4595 0.4730 0.4776 0.4928 0.5003 0.5100 0.5158 0.5317 0.5330 0.5705 0.5937 0.6325 0.6369 0.6426 0.6483 0.6932 0.7006 0.7297 0.7325 0.7350 0.7431 0.7684 0.7867 0.7947 0.8159 0.8223 0.8444 0.9121 0.9283 0.9364 0.9604 0.9628 0.9774 0.9880 1.0079 1.0788 1.0823 1.0885 1.1159 1.1231 1.1353 1.1412 1.1454 1.1691 1.1733 1.1800 1.1889 1.1962 1.2301 1.2387 1.2532 1.2565 1.3334 1.3398 1.3504 1.3526 1.3605 1.3810 1.3992 1.4024 1.4063 1.4185 1.4293 1.4852 1.4975 1.5194 1.5279 1.5422 1.5492 1.5640 1.5786 1.6016 1.6143 1.6366 1.6856 1.6960 1.7040 1.7098 1.7244 1.7556 1.7804 1.7962 1.8008 1.8169 1.8269 1.8424 1.8595 1.8650 1.8981 1.9166 1.9382 1.9505 1.9808 1.9912 1.9919 2.0009 2.0256 2.0471 2.0530 2.0651 2.0918 2.0964 2.1174 2.1194 2.1317 2.1605 2.1671 2.1813 2.1851 2.1883 2.1990 2.2011 2.2042 2.2284 2.2415 2.2827 2.2996 2.3336 2.3345 2.3432 2.3482 2.3608 2.3737 2.3804 2.3879 2.3982 2.4034 2.4135 2.4233 2.4260 2.4347 2.4498 2.4676 2.4991 2.5015 2.5144 2.5368 2.5550 2.5607 2.5647 2.5726 2.5768 2.5906 2.5941 2.6171 2.6188 2.6572 2.6585 2.6639 2.6851 2.7206 2.7740 2.8029 2.8069 2.8530 2.8986 2.9104 2.9201 2.9299 2.9367 3.0241 3.0431 3.0542 3.1068 3.1474 3.2512 3.4361 3.8004 3.8421 3.9657 4.0752 4.1193 4.1496 4.3135 4.5754 4.9587 4.9944 5.0436 5.3461 5.3594 5.4366 5.4498 5.5471 5.6356 5.7621 6.0190 6.1930 6.3189 6.3371 6.8318 6.8678 6.9333 7.0014 7.1477 7.2503 7.3334 7.3918 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6084 -13.5105 -7.2240 -7.0761 -5.9473 -5.8429 -4.9579 -4.8752 -4.8720 -4.0402 -4.0332 -3.9758 -3.6802 -3.2889 -2.9672 -2.8869 -2.6124 -2.3841 -2.2137 -2.1068 -2.0994 -1.7178 -1.7006 -1.6888 -1.6822 -1.6730 -1.6305 -1.6153 -1.6090 -1.5836 -1.5768 -1.5212 -1.5013 -1.4716 -1.2092 -1.2030 -1.2000 -1.1895 -1.1722 -1.1704 -1.0824 -1.0740 -1.0451 -1.0258 -1.0106 -1.0071 -0.9856 -0.9799 -0.9530 -0.9479 -0.9340 -0.9098 -0.8451 -0.8441 -0.8122 -0.7931 -0.7782 -0.7521 -0.7437 -0.6840 -0.6371 -0.6321 -0.6237 -0.5906 -0.5875 -0.5516 -0.5108 -0.5049 -0.4531 -0.4325 -0.3250 -0.3187 -0.2979 -0.2772 -0.2752 -0.2355 -0.2287 -0.2197 -0.1761 -0.1488 -0.1169 -0.0837 -0.0805 -0.0622 -0.0176 -0.0081 0.0669 0.0717 0.1376 0.1403 0.1614 0.1646 0.2077 0.2081 0.2963 0.3269 0.3566 0.3685 0.3707 0.3914 0.3993 0.4042 0.4260 0.4310 0.4440 0.5006 0.5041 0.5079 0.5199 0.5328 0.5433 0.5463 0.5508 0.5563 0.5967 0.6063 0.6428 0.7212 0.7420 0.7458 0.7554 0.7903 0.8024 0.8063 0.8224 0.8255 0.8277 0.8342 0.8474 0.8726 0.9094 0.9258 0.9378 0.9492 0.9644 0.9704 0.9791 0.9869 0.9929 1.0085 1.0205 1.0597 1.0997 1.1148 1.1203 1.1292 1.1423 1.1432 1.1547 1.1582 1.1615 1.1895 1.1944 1.2288 1.2408 1.2479 1.2549 1.2816 1.3556 1.3795 1.3923 1.3947 1.4217 1.4518 1.4563 1.4599 1.4605 1.4655 1.4984 1.4993 1.5093 1.5486 1.5639 1.5734 1.5850 1.5960 1.6144 1.6420 1.6524 1.6551 1.6615 1.7081 1.7163 1.7223 1.7244 1.7425 1.7463 1.8070 1.8543 1.8583 1.8674 1.8715 1.8833 1.9036 1.9122 1.9151 1.9298 1.9315 1.9450 1.9621 1.9651 2.0084 2.0295 2.0465 2.0492 2.0872 2.0893 2.1011 2.1234 2.1418 2.1448 2.1504 2.1534 2.1590 2.1705 2.1964 2.2034 2.2069 2.2229 2.2346 2.2531 2.2911 2.2959 2.3156 2.3693 2.3785 2.3953 2.4156 2.4449 2.4666 2.4729 2.4816 2.4952 2.4986 2.5083 2.5221 2.5245 2.5277 2.5282 2.5400 2.5627 2.6073 2.6139 2.6241 2.6303 2.6380 2.6487 2.6527 2.6589 2.6679 2.6703 2.6797 2.6939 2.7021 2.7073 2.7203 2.7325 2.7789 2.7869 2.7922 3.0099 3.0339 3.1402 3.1470 3.1562 3.4131 3.7130 3.7294 4.1687 4.1743 4.2132 4.3542 4.4320 4.4417 4.5789 4.6335 4.6577 4.6768 4.6829 4.7924 4.8641 4.8730 5.3307 5.6711 5.7863 5.8887 5.9011 5.9132 5.9696 6.1331 6.2872 6.3473 6.3526 6.4697 6.5724 6.6786 6.7970 6.8085 7.1392 7.1515 the Fermi energy is 2.4566 ev ! total energy = -4875.92328716 Ry Harris-Foulkes estimate = -4875.92328716 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70438.48313885 Ry hartree contribution = 35758.64156284 Ry xc contribution = -2022.01587440 Ry ewald contribution = 31828.23855262 Ry Dispersion Correction = -2.24271203 Ry smearing contrib. (-TS) = -0.06167734 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell convergence has been achieved in 49 iterations negative rho (up, down): 6.434E-04 5.041E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00005275 0.00045052 0.00785457 atom 2 type 1 force = -0.00040995 -0.00002289 0.00780356 atom 3 type 1 force = -0.00025584 0.00013478 0.00608667 atom 4 type 1 force = -0.00004490 0.00010380 0.00748597 atom 5 type 1 force = -0.00236219 0.00236040 -0.01341608 atom 6 type 1 force = -0.00259330 0.00290440 -0.01295493 atom 7 type 1 force = 0.00009558 -0.00126957 0.00109426 atom 8 type 1 force = 0.00033243 -0.00015775 -0.00115954 atom 9 type 1 force = -0.00013291 -0.00263432 -0.00002350 atom 10 type 1 force = 0.00109245 0.00252386 0.00004038 atom 11 type 1 force = 0.00143041 -0.00039721 0.00030167 atom 12 type 1 force = 0.00240195 -0.00072925 0.00011213 atom 13 type 1 force = -0.00007793 -0.00028798 0.00784799 atom 14 type 1 force = 0.00021155 0.00003998 0.00779860 atom 15 type 1 force = -0.00017629 0.00004468 0.00632742 atom 16 type 1 force = -0.00006413 0.00009249 0.00626112 atom 17 type 1 force = -0.00311830 0.00237794 -0.01290904 atom 18 type 1 force = -0.00208655 0.00284407 -0.01298888 atom 19 type 1 force = 0.00127654 -0.00156028 0.00145446 atom 20 type 1 force = 0.00071366 0.00191964 0.00207929 atom 21 type 1 force = 0.00124561 -0.00184407 -0.00055820 atom 22 type 1 force = 0.00288244 0.00019446 -0.00051655 atom 23 type 1 force = 0.00287197 -0.00112157 0.00062871 atom 24 type 1 force = 0.00127844 -0.00240938 0.00068740 atom 25 type 1 force = -0.00004203 -0.00016794 0.00780143 atom 26 type 1 force = 0.00037899 0.00000761 0.00782364 atom 27 type 1 force = 0.00002222 0.00022426 0.00619377 atom 28 type 1 force = -0.00008701 0.00016188 0.00634305 atom 29 type 1 force = -0.00278662 0.00215598 -0.01256566 atom 30 type 1 force = -0.00280277 0.00368841 -0.01359830 atom 31 type 1 force = 0.00152939 -0.00057200 0.00069797 atom 32 type 1 force = 0.00144310 0.00091172 0.00123820 atom 33 type 1 force = 0.00105252 -0.00201038 -0.00294950 atom 34 type 1 force = 0.00013781 0.00030500 -0.00065166 atom 35 type 1 force = 0.00069896 -0.00388252 0.00414600 atom 36 type 1 force = 0.00213913 -0.00087234 -0.00040800 atom 37 type 1 force = -0.00004273 0.00030234 0.00774336 atom 38 type 1 force = -0.00024635 0.00003228 0.00776428 atom 39 type 1 force = -0.00006643 0.00002150 0.00625449 atom 40 type 1 force = -0.00016654 0.00006508 0.00635648 atom 41 type 1 force = -0.00241244 0.00308082 -0.01325140 atom 42 type 1 force = -0.00310933 0.00246856 -0.01281434 atom 43 type 1 force = 0.00092981 -0.00283556 0.00272043 atom 44 type 1 force = 0.00003980 0.00011368 0.00284142 atom 45 type 1 force = 0.00072368 -0.00072878 -0.00130819 atom 46 type 1 force = 0.00041375 0.00162535 -0.00362720 atom 47 type 1 force = -0.00057547 -0.00022502 -0.00098944 atom 48 type 1 force = -0.00052631 0.00113658 -0.00094884 atom 49 type 2 force = 0.00541626 -0.00771636 0.00544368 atom 50 type 2 force = 0.00026228 0.00154212 0.00091916 atom 51 type 3 force = -0.00432021 -0.00182876 -0.00230564 atom 52 type 3 force = -0.00029894 0.00311874 -0.00833941 atom 53 type 3 force = -0.00198690 -0.00266793 -0.00752644 atom 54 type 3 force = -0.00017558 -0.00101109 -0.00234078 Total force = 0.021994 Total SCF correction = 0.000049 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.434E-04 5.041E-04 total stress (Ry/bohr**3) (kbar) P= -29.64 -0.00025696 0.00000038 0.00001436 -37.80 0.06 2.11 0.00000038 -0.00025815 -0.00002341 0.06 -37.97 -3.44 0.00001436 -0.00002341 -0.00008927 2.11 -3.44 -13.13 number of scf cycles = 39 number of bfgs steps = 38 energy old = -4875.9228050468 Ry energy new = -4875.9232871648 Ry CASE: energy _new < energy _old new trust radius = 0.0179487025 bohr new conv_thr = 0.0000000005 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.744360877 3.540676724 5.211763667 Ni 3.498862421 1.786161559 5.216959638 Ni 3.477013815 3.549067302 6.939946760 Ni 1.741699165 1.800571901 6.944639443 Ni 1.689301717 3.595888416 8.596228924 Ni 3.449741208 1.822323749 8.786950530 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.743654126 7.064836100 5.213290048 Ni 3.498951363 5.299473141 5.212614878 Ni 3.478589265 7.110877260 6.957152910 Ni 1.726565604 5.325019274 6.916136211 Ni 1.689043607 7.078637460 8.611252929 Ni 3.473786819 5.337357835 8.605822441 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.252865655 3.541233889 5.215771379 Ni 7.011547502 1.780355801 5.212416267 Ni 7.005546406 3.554156850 6.910640068 Ni 5.218382714 1.801089483 6.947815706 Ni 5.256624546 3.606165677 8.560595212 Ni 6.980821879 1.821152071 8.614373161 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.251197054 7.067565546 5.212346893 Ni 7.014312411 5.301606629 5.207082018 Ni 6.995533905 7.084068795 6.924779874 Ni 5.233249736 5.333166476 6.916510355 Ni 5.249564566 7.075127684 8.614681574 Ni 6.991201911 5.324732037 8.601398918 N 3.633248546 2.135128547 10.802768288 N 2.604255367 2.939976518 11.446070335 H 4.520835779 2.648790538 10.896327237 H 3.753924844 1.227784519 11.274831559 H 2.680103669 2.837785774 12.468298705 H 1.706024616 2.555552163 11.136377457 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001070 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001069 negative rho (up, down): 6.705E-04 5.092E-04 total cpu time spent up to now is 21854.6 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 1.054E-03 8.953E-04 total cpu time spent up to now is 21872.7 secs total energy = -4875.92356266 Ry Harris-Foulkes estimate = -4875.92374215 Ry estimated scf accuracy < 0.00056951 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.0 negative rho (up, down): 9.545E-04 7.922E-04 total cpu time spent up to now is 21881.4 secs total energy = -4875.92309167 Ry Harris-Foulkes estimate = -4875.92427341 Ry estimated scf accuracy < 0.03208352 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.0 negative rho (up, down): 8.889E-04 7.234E-04 total cpu time spent up to now is 21889.3 secs total energy = -4875.92347262 Ry Harris-Foulkes estimate = -4875.92391105 Ry estimated scf accuracy < 0.02631038 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 negative rho (up, down): 8.480E-04 6.811E-04 total cpu time spent up to now is 21896.4 secs total energy = -4875.92357301 Ry Harris-Foulkes estimate = -4875.92383409 Ry estimated scf accuracy < 0.02751528 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 negative rho (up, down): 8.129E-04 6.472E-04 total cpu time spent up to now is 21903.6 secs total energy = -4875.92369809 Ry Harris-Foulkes estimate = -4875.92371826 Ry estimated scf accuracy < 0.00042226 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.55E-08, avg # of iterations = 1.0 negative rho (up, down): 7.491E-04 5.915E-04 total cpu time spent up to now is 21910.8 secs total energy = -4875.92370474 Ry Harris-Foulkes estimate = -4875.92371915 Ry estimated scf accuracy < 0.00024614 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 1.9 negative rho (up, down): 7.225E-04 5.673E-04 total cpu time spent up to now is 21918.8 secs total energy = -4875.92370501 Ry Harris-Foulkes estimate = -4875.92372323 Ry estimated scf accuracy < 0.00033298 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 1.0 negative rho (up, down): 7.054E-04 5.515E-04 total cpu time spent up to now is 21925.9 secs total energy = -4875.92371454 Ry Harris-Foulkes estimate = -4875.92371603 Ry estimated scf accuracy < 0.00002946 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 2.0 negative rho (up, down): 6.782E-04 5.319E-04 total cpu time spent up to now is 21933.8 secs total energy = -4875.92371659 Ry Harris-Foulkes estimate = -4875.92371750 Ry estimated scf accuracy < 0.00004525 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 2.0 negative rho (up, down): 6.728E-04 5.251E-04 total cpu time spent up to now is 21941.6 secs total energy = -4875.92371615 Ry Harris-Foulkes estimate = -4875.92372021 Ry estimated scf accuracy < 0.00006308 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 1.0 negative rho (up, down): 6.631E-04 5.179E-04 total cpu time spent up to now is 21948.7 secs total energy = -4875.92371876 Ry Harris-Foulkes estimate = -4875.92371862 Ry estimated scf accuracy < 0.00000498 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.555E-04 5.135E-04 total cpu time spent up to now is 21955.8 secs total energy = -4875.92371879 Ry Harris-Foulkes estimate = -4875.92371968 Ry estimated scf accuracy < 0.00002286 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.0 negative rho (up, down): 6.523E-04 5.105E-04 total cpu time spent up to now is 21963.6 secs total energy = -4875.92371913 Ry Harris-Foulkes estimate = -4875.92371988 Ry estimated scf accuracy < 0.00002215 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.520E-04 5.087E-04 total cpu time spent up to now is 21970.9 secs total energy = -4875.92371867 Ry Harris-Foulkes estimate = -4875.92372022 Ry estimated scf accuracy < 0.00012545 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.487E-04 5.069E-04 total cpu time spent up to now is 21978.0 secs total energy = -4875.92371786 Ry Harris-Foulkes estimate = -4875.92372146 Ry estimated scf accuracy < 0.00028407 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.474E-04 5.059E-04 total cpu time spent up to now is 21985.2 secs total energy = -4875.92371963 Ry Harris-Foulkes estimate = -4875.92371996 Ry estimated scf accuracy < 0.00000727 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.454E-04 5.052E-04 total cpu time spent up to now is 21992.3 secs total energy = -4875.92371980 Ry Harris-Foulkes estimate = -4875.92371992 Ry estimated scf accuracy < 0.00000233 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 1.0 negative rho (up, down): 6.446E-04 5.048E-04 total cpu time spent up to now is 21999.5 secs total energy = -4875.92371978 Ry Harris-Foulkes estimate = -4875.92372007 Ry estimated scf accuracy < 0.00000604 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 1.0 negative rho (up, down): 6.441E-04 5.044E-04 total cpu time spent up to now is 22006.8 secs total energy = -4875.92371994 Ry Harris-Foulkes estimate = -4875.92371996 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 2.0 negative rho (up, down): 6.436E-04 5.050E-04 total cpu time spent up to now is 22014.6 secs total energy = -4875.92371993 Ry Harris-Foulkes estimate = -4875.92371999 Ry estimated scf accuracy < 0.00000142 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.433E-04 5.049E-04 total cpu time spent up to now is 22021.8 secs total energy = -4875.92371997 Ry Harris-Foulkes estimate = -4875.92371998 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 1.0 negative rho (up, down): 6.432E-04 5.046E-04 total cpu time spent up to now is 22029.0 secs total energy = -4875.92371998 Ry Harris-Foulkes estimate = -4875.92371999 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 1.0 negative rho (up, down): 6.430E-04 5.045E-04 total cpu time spent up to now is 22036.1 secs total energy = -4875.92371997 Ry Harris-Foulkes estimate = -4875.92372000 Ry estimated scf accuracy < 0.00000061 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 1.0 negative rho (up, down): 6.430E-04 5.046E-04 total cpu time spent up to now is 22043.3 secs total energy = -4875.92371990 Ry Harris-Foulkes estimate = -4875.92372007 Ry estimated scf accuracy < 0.00001411 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 1.0 negative rho (up, down): 6.429E-04 5.045E-04 total cpu time spent up to now is 22050.4 secs total energy = -4875.92371998 Ry Harris-Foulkes estimate = -4875.92372000 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.044E-04 total cpu time spent up to now is 22057.6 secs total energy = -4875.92371999 Ry Harris-Foulkes estimate = -4875.92371999 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.041E-04 total cpu time spent up to now is 22064.8 secs total energy = -4875.92372000 Ry Harris-Foulkes estimate = -4875.92372000 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.042E-04 total cpu time spent up to now is 22071.9 secs total energy = -4875.92372000 Ry Harris-Foulkes estimate = -4875.92372000 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.042E-04 total cpu time spent up to now is 22079.0 secs total energy = -4875.92372000 Ry Harris-Foulkes estimate = -4875.92372000 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.427E-04 5.040E-04 total cpu time spent up to now is 22086.2 secs total energy = -4875.92372000 Ry Harris-Foulkes estimate = -4875.92372000 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.427E-04 5.039E-04 total cpu time spent up to now is 22093.4 secs total energy = -4875.92372000 Ry Harris-Foulkes estimate = -4875.92372000 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.427E-04 5.039E-04 total cpu time spent up to now is 22100.5 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.427E-04 5.038E-04 total cpu time spent up to now is 22107.7 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.427E-04 5.038E-04 total cpu time spent up to now is 22114.9 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.427E-04 5.038E-04 total cpu time spent up to now is 22122.0 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.427E-04 5.037E-04 total cpu time spent up to now is 22129.3 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.427E-04 5.037E-04 total cpu time spent up to now is 22136.5 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.19E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22143.7 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22150.9 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 9.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22158.1 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.72E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22165.3 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 8.1E-10 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22172.4 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22179.6 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 9.1E-10 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22186.8 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22193.7 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 8.2E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22201.0 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22208.1 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 total cpu time spent up to now is 22215.2 secs total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 7.7E-10 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-13, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.036E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7157 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7166 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6516 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6539 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6147 constr: 0.0000 atom: 6 charge: 7.3418 magn: 0.6206 constr: 0.0000 atom: 7 charge: 7.3302 magn: 0.6078 constr: 0.0000 atom: 8 charge: 7.3324 magn: 0.6196 constr: 0.0000 atom: 9 charge: 7.2819 magn: 0.6369 constr: 0.0000 atom: 10 charge: 7.2884 magn: 0.6285 constr: 0.0000 atom: 11 charge: 7.0489 magn: 0.6811 constr: 0.0000 atom: 12 charge: 7.1840 magn: 0.5832 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7166 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7166 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6512 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6452 constr: 0.0000 atom: 17 charge: 7.3417 magn: 0.6183 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6092 constr: 0.0000 atom: 19 charge: 7.3298 magn: 0.6121 constr: 0.0000 atom: 20 charge: 7.3296 magn: 0.6180 constr: 0.0000 atom: 21 charge: 7.3020 magn: 0.6304 constr: 0.0000 atom: 22 charge: 7.2704 magn: 0.6263 constr: 0.0000 atom: 23 charge: 7.2544 magn: 0.7029 constr: 0.0000 atom: 24 charge: 7.2459 magn: 0.6897 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7201 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7172 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6517 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6455 constr: 0.0000 atom: 29 charge: 7.3419 magn: 0.6129 constr: 0.0000 atom: 30 charge: 7.3417 magn: 0.6221 constr: 0.0000 atom: 31 charge: 7.3321 magn: 0.6073 constr: 0.0000 atom: 32 charge: 7.3299 magn: 0.6202 constr: 0.0000 atom: 33 charge: 7.2895 magn: 0.6323 constr: 0.0000 atom: 34 charge: 7.3135 magn: 0.6381 constr: 0.0000 atom: 35 charge: 7.2416 magn: 0.6806 constr: 0.0000 atom: 36 charge: 7.2868 magn: 0.6826 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7181 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7185 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6508 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6447 constr: 0.0000 atom: 41 charge: 7.3419 magn: 0.6135 constr: 0.0000 atom: 42 charge: 7.3419 magn: 0.6120 constr: 0.0000 atom: 43 charge: 7.3304 magn: 0.6091 constr: 0.0000 atom: 44 charge: 7.3286 magn: 0.6202 constr: 0.0000 atom: 45 charge: 7.3049 magn: 0.6329 constr: 0.0000 atom: 46 charge: 7.3003 magn: 0.6323 constr: 0.0000 atom: 47 charge: 7.2643 magn: 0.7005 constr: 0.0000 atom: 48 charge: 7.2691 magn: 0.7024 constr: 0.0000 atom: 49 charge: 0.2079 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.2687 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0141 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0675 magn: 0.0001 constr: 0.0000 atom: 53 charge: 0.0848 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6407 magn: -0.0009 constr: 0.0000 total cpu time spent up to now is 22222.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6367 -13.5434 -7.2673 -7.0868 -6.5296 -5.9713 -5.5576 -4.2390 -3.6965 -3.6895 -3.6870 -3.6763 -3.0430 -2.9416 -2.9406 -2.9286 -2.8641 -2.6284 -2.4404 -2.4303 -2.4210 -2.4128 -2.2460 -2.2166 -2.2154 -2.1645 -2.1638 -2.1616 -2.1203 -2.1202 -2.0333 -2.0331 -2.0265 -1.9559 -1.7782 -1.7684 -1.7540 -1.7197 -1.7194 -1.5414 -1.5050 -1.4970 -1.4967 -1.4264 -1.3752 -1.3728 -1.3668 -1.3547 -1.3535 -1.3407 -1.2393 -1.2359 -1.2245 -1.2202 -1.2069 -1.1944 -1.0330 -0.9419 -0.9401 -0.9326 -0.9275 -0.9261 -0.9224 -0.9191 -0.9175 -0.7959 -0.7942 -0.7914 -0.7837 -0.7822 -0.7785 -0.7711 -0.7668 -0.7621 -0.7596 -0.7056 -0.7011 -0.6970 -0.6955 -0.6834 -0.6769 -0.6741 -0.6366 -0.5886 -0.5885 -0.5869 -0.5845 -0.5697 -0.5017 -0.4159 -0.4105 -0.4082 -0.3852 -0.3608 -0.3515 -0.3496 -0.3393 -0.2293 -0.2197 -0.2170 -0.2054 -0.1957 -0.1627 -0.1470 -0.1461 -0.1351 -0.0772 -0.0719 -0.0706 -0.0651 -0.0592 -0.0534 -0.0452 -0.0364 0.0055 0.0201 0.0355 0.0442 0.0570 0.0657 0.0763 0.0857 0.0996 0.1559 0.1660 0.1755 0.1769 0.1870 0.1951 0.2011 0.2226 0.3197 0.3267 0.3306 0.3546 0.3669 0.3692 0.4966 0.5200 0.5220 0.5363 0.5523 0.5942 0.6220 0.6227 0.6230 0.6233 0.6526 0.6657 0.6760 0.6840 0.6906 0.7063 0.7088 0.7174 0.7196 0.7314 0.7541 0.7893 0.8003 0.8204 0.8354 0.8367 0.8479 0.8688 0.9016 0.9045 0.9081 0.9148 0.9265 0.9334 0.9361 0.9387 0.9409 0.9749 0.9833 0.9997 1.0132 1.0230 1.0279 1.0293 1.0343 1.0419 1.0486 1.0903 1.1139 1.1162 1.1233 1.1401 1.1429 1.1544 1.1564 1.1644 1.1912 1.1947 1.1971 1.2053 1.2560 1.2980 1.3044 1.3088 1.3452 1.3514 1.3649 1.3658 1.3694 1.3703 1.3755 1.3813 1.3829 1.3898 1.4798 1.5266 1.5324 1.5352 1.5489 1.5628 1.5674 1.5731 1.5872 1.6238 1.6407 1.6756 1.6792 1.7042 1.7120 1.7144 1.7182 1.7302 1.7357 1.7396 1.7700 1.7716 1.7881 1.7999 1.8040 1.8599 1.8686 1.8706 1.8799 1.8820 1.8863 1.8917 1.8941 1.8975 1.9068 1.9187 1.9879 1.9891 2.0031 2.0095 2.0112 2.0130 2.0173 2.0196 2.0417 2.0433 2.0782 2.2748 2.2783 2.6103 2.6208 2.6276 2.6343 2.6642 2.6872 2.7200 2.7601 3.2267 3.2516 3.2610 3.2754 3.3501 3.4045 3.4240 3.4329 3.4397 3.7369 3.7471 3.7676 3.9364 4.3430 4.9958 5.3102 5.3207 5.3234 5.3403 5.3788 5.6025 5.9790 6.5161 6.5799 6.6883 6.8747 6.8763 6.9675 6.9731 7.0051 7.0052 7.0691 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6366 -13.5436 -7.2693 -7.0857 -6.1823 -5.9522 -5.2336 -5.1484 -4.2819 -3.9348 -3.4368 -3.4359 -3.1200 -2.8915 -2.8155 -2.8008 -2.7980 -2.7021 -2.5532 -2.5443 -2.5025 -2.4659 -2.2600 -2.2488 -2.1999 -2.1232 -2.0980 -2.0381 -2.0347 -1.9385 -1.9165 -1.9051 -1.8907 -1.8531 -1.7123 -1.6605 -1.6378 -1.6168 -1.6058 -1.5835 -1.5677 -1.5615 -1.5429 -1.4568 -1.4351 -1.3704 -1.3378 -1.3349 -1.3251 -1.3214 -1.3079 -1.2859 -1.2710 -1.2322 -1.2239 -1.2096 -1.1808 -1.1679 -1.1519 -1.1334 -1.1314 -1.1206 -1.0687 -1.0538 -1.0412 -0.9648 -0.8827 -0.8744 -0.8086 -0.8021 -0.7684 -0.7542 -0.7504 -0.7496 -0.7437 -0.7391 -0.7308 -0.7252 -0.6784 -0.5904 -0.5672 -0.5418 -0.5298 -0.5128 -0.4940 -0.4750 -0.4522 -0.4455 -0.3947 -0.3846 -0.3591 -0.3532 -0.3527 -0.3463 -0.3217 -0.3131 -0.2997 -0.2813 -0.2479 -0.2100 -0.2034 -0.1459 -0.1000 -0.0965 -0.0776 -0.0731 -0.0681 -0.0616 -0.0569 -0.0467 -0.0316 -0.0214 0.0063 0.0158 0.0519 0.0682 0.0783 0.0953 0.1023 0.1187 0.1457 0.1516 0.1567 0.1661 0.1677 0.1723 0.2025 0.2162 0.2611 0.2758 0.2911 0.2979 0.3006 0.3078 0.3139 0.3243 0.3512 0.3598 0.3723 0.4582 0.4673 0.4842 0.4948 0.5145 0.5169 0.5215 0.5304 0.5329 0.5418 0.5600 0.5648 0.5731 0.6026 0.6073 0.6652 0.7272 0.7330 0.7494 0.7566 0.7576 0.7748 0.7779 0.7866 0.7875 0.7943 0.8056 0.8112 0.8372 0.9149 0.9282 0.9351 0.9378 0.9717 0.9850 0.9885 1.0018 1.0471 1.0616 1.0687 1.0736 1.0878 1.1111 1.1345 1.1503 1.1567 1.1783 1.1802 1.2034 1.2414 1.2488 1.2713 1.2791 1.2916 1.3020 1.3141 1.3169 1.3283 1.3418 1.3460 1.3516 1.3715 1.3834 1.4062 1.4109 1.4152 1.4261 1.4295 1.4371 1.4520 1.5060 1.5106 1.5226 1.5274 1.5370 1.5426 1.5484 1.5526 1.5814 1.6018 1.6034 1.6297 1.6337 1.6373 1.6430 1.6758 1.6937 1.7016 1.7078 1.7113 1.7131 1.7276 1.7324 1.7378 1.7489 1.7551 1.7610 1.7693 1.7892 1.7980 1.8103 1.8156 1.8219 1.8250 1.8323 1.8402 1.8572 1.8601 1.8879 1.8957 1.9034 1.9047 1.9222 1.9428 1.9884 2.0132 2.0212 2.0372 2.0540 2.1146 2.2919 2.2983 2.3402 2.3453 2.4921 2.5006 2.5400 2.5714 2.5812 2.7476 2.9695 3.5210 3.5687 3.7225 3.7536 3.7959 3.8594 4.0502 4.1899 4.7385 4.8251 4.9258 5.1009 5.1107 5.1372 5.2926 5.3623 5.4244 5.6465 5.7755 6.1448 6.2141 6.3303 6.6773 6.8129 6.8551 6.9539 7.0348 7.1312 7.2758 7.3617 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6365 -13.5442 -7.2703 -7.0875 -5.9652 -5.8078 -4.9173 -4.8387 -4.8356 -4.0276 -4.0173 -3.9659 -3.6654 -3.3388 -3.0247 -2.9365 -2.7085 -2.5517 -2.3402 -2.2793 -2.2710 -2.0394 -2.0149 -2.0134 -2.0030 -1.9651 -1.9365 -1.9140 -1.8743 -1.8647 -1.8459 -1.8327 -1.8025 -1.7641 -1.6250 -1.6211 -1.5973 -1.5881 -1.5573 -1.5561 -1.5350 -1.4790 -1.4722 -1.4621 -1.4519 -1.4456 -1.4218 -1.4074 -1.3902 -1.3852 -1.3762 -1.3589 -1.3281 -1.3263 -1.3195 -1.3148 -1.2718 -1.2377 -1.2337 -1.2125 -1.1615 -1.1588 -1.0296 -1.0289 -0.9959 -0.9931 -0.9743 -0.9080 -0.9018 -0.8649 -0.8530 -0.8416 -0.7936 -0.7833 -0.7750 -0.7516 -0.7202 -0.7109 -0.5929 -0.5746 -0.5607 -0.5594 -0.5564 -0.5496 -0.5343 -0.5063 -0.4750 -0.4601 -0.4478 -0.4464 -0.4402 -0.3876 -0.3679 -0.3673 -0.2682 -0.2349 -0.2326 -0.1751 -0.1505 -0.1421 -0.1331 -0.1019 -0.0957 -0.0943 -0.0743 -0.0666 -0.0592 -0.0391 -0.0202 -0.0034 0.0004 0.0055 0.0071 0.0128 0.0824 0.0871 0.1171 0.1222 0.1314 0.1432 0.1536 0.1558 0.1722 0.1804 0.1879 0.2088 0.2149 0.2339 0.2373 0.2543 0.2717 0.2811 0.2880 0.2973 0.3006 0.3368 0.3428 0.3468 0.3511 0.3623 0.4271 0.4500 0.4683 0.4829 0.4890 0.5104 0.5122 0.5374 0.5532 0.5643 0.5801 0.5805 0.5878 0.5918 0.6024 0.6158 0.6325 0.6743 0.7245 0.7352 0.7812 0.7823 0.7891 0.8030 0.8135 0.8190 0.8250 0.8288 0.8357 0.8442 0.8469 0.8888 0.9157 0.9255 0.9427 0.9534 0.9868 1.0026 1.0092 1.0111 1.0208 1.0850 1.0897 1.0942 1.1111 1.1291 1.1437 1.1746 1.1832 1.1845 1.2206 1.2296 1.2318 1.2357 1.2487 1.2546 1.2560 1.2599 1.2856 1.3035 1.3074 1.3460 1.3568 1.4054 1.4077 1.4208 1.4230 1.4285 1.4308 1.4632 1.4713 1.4844 1.4864 1.4897 1.5056 1.5170 1.5244 1.5352 1.5509 1.5551 1.5915 1.6121 1.6378 1.6528 1.6669 1.6726 1.7165 1.7362 1.7418 1.7552 1.7640 1.7771 1.7781 1.7818 1.7983 1.8076 1.8092 1.8141 1.8200 1.8255 1.8413 1.8612 1.8783 1.8793 1.8895 1.8953 1.8976 1.8996 1.9081 1.9105 1.9141 1.9183 1.9275 1.9297 1.9346 1.9629 1.9952 2.0000 2.0120 2.0555 2.4930 2.5572 2.6084 2.6101 2.7136 3.0535 3.2717 3.2884 3.7054 3.7254 3.9194 4.0256 4.0372 4.0516 4.2997 4.3242 4.3987 4.4134 4.4498 4.5925 4.5975 4.6389 5.2741 5.4714 5.6226 5.6421 5.6609 5.6806 5.7538 6.0260 6.0834 6.0843 6.2267 6.4586 6.5098 6.5865 6.6351 6.6893 6.9331 6.9670 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6366 -13.5442 -7.2685 -7.0884 -6.1804 -5.9421 -5.2353 -5.1495 -4.2847 -3.9372 -3.4385 -3.4320 -3.1304 -2.8748 -2.8163 -2.8014 -2.7962 -2.7078 -2.5528 -2.5440 -2.5029 -2.4594 -2.2600 -2.2494 -2.1983 -2.1228 -2.1021 -2.0411 -2.0351 -1.9394 -1.9157 -1.9049 -1.8917 -1.8476 -1.7102 -1.6610 -1.6382 -1.6165 -1.6059 -1.5822 -1.5722 -1.5614 -1.5420 -1.4557 -1.4383 -1.3713 -1.3356 -1.3335 -1.3263 -1.3220 -1.3073 -1.2846 -1.2716 -1.2327 -1.2222 -1.2095 -1.1808 -1.1688 -1.1522 -1.1378 -1.1307 -1.1208 -1.0701 -1.0532 -1.0410 -0.9650 -0.8840 -0.8727 -0.8076 -0.8021 -0.7692 -0.7570 -0.7533 -0.7483 -0.7418 -0.7388 -0.7331 -0.7238 -0.6798 -0.5857 -0.5664 -0.5404 -0.5271 -0.5194 -0.4945 -0.4753 -0.4515 -0.4449 -0.3952 -0.3853 -0.3579 -0.3533 -0.3519 -0.3459 -0.3227 -0.3145 -0.3016 -0.2808 -0.2500 -0.2103 -0.2037 -0.1448 -0.1012 -0.0925 -0.0778 -0.0725 -0.0709 -0.0618 -0.0589 -0.0478 -0.0308 -0.0216 0.0034 0.0166 0.0561 0.0666 0.0775 0.0968 0.1026 0.1144 0.1462 0.1527 0.1596 0.1650 0.1694 0.1729 0.2028 0.2152 0.2590 0.2748 0.2917 0.2966 0.3003 0.3068 0.3152 0.3255 0.3494 0.3588 0.3726 0.4570 0.4684 0.4847 0.4945 0.5121 0.5160 0.5240 0.5318 0.5353 0.5388 0.5598 0.5672 0.5704 0.6017 0.6099 0.6667 0.7257 0.7397 0.7479 0.7543 0.7610 0.7754 0.7781 0.7857 0.7877 0.7945 0.8046 0.8077 0.8357 0.9143 0.9285 0.9351 0.9394 0.9719 0.9821 0.9869 1.0072 1.0485 1.0615 1.0696 1.0736 1.0878 1.1104 1.1343 1.1529 1.1565 1.1711 1.1840 1.2012 1.2417 1.2498 1.2712 1.2805 1.2913 1.3006 1.3148 1.3185 1.3290 1.3399 1.3463 1.3530 1.3643 1.3829 1.4060 1.4112 1.4152 1.4243 1.4297 1.4392 1.4523 1.5049 1.5113 1.5209 1.5282 1.5365 1.5426 1.5471 1.5521 1.5848 1.6018 1.6087 1.6289 1.6333 1.6376 1.6418 1.6754 1.6932 1.7017 1.7073 1.7095 1.7141 1.7283 1.7324 1.7384 1.7477 1.7546 1.7612 1.7718 1.7874 1.7979 1.8107 1.8163 1.8217 1.8255 1.8311 1.8403 1.8533 1.8601 1.8893 1.8977 1.9033 1.9047 1.9209 1.9434 1.9901 2.0140 2.0190 2.0381 2.0543 2.1145 2.2902 2.3006 2.3402 2.3445 2.4880 2.5033 2.5246 2.5780 2.5884 2.7472 2.9710 3.5304 3.5589 3.7267 3.7491 3.7926 3.8390 4.0488 4.2024 4.7539 4.8101 4.9351 5.1015 5.1091 5.1361 5.2238 5.3705 5.4613 5.6054 5.7906 6.1294 6.2144 6.3220 6.6651 6.8448 6.8625 6.9023 7.0446 7.1579 7.2918 7.3454 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6365 -13.5442 -7.2702 -7.0875 -5.9643 -5.8089 -4.9186 -4.8391 -4.8340 -4.0255 -4.0168 -3.9668 -3.6678 -3.3406 -3.0172 -2.9364 -2.7179 -2.5487 -2.3402 -2.2780 -2.2718 -2.0353 -2.0151 -2.0133 -2.0072 -1.9651 -1.9348 -1.9145 -1.8738 -1.8656 -1.8442 -1.8335 -1.8026 -1.7643 -1.6243 -1.6206 -1.5978 -1.5824 -1.5591 -1.5576 -1.5344 -1.4793 -1.4743 -1.4582 -1.4498 -1.4472 -1.4230 -1.4082 -1.3909 -1.3873 -1.3763 -1.3551 -1.3283 -1.3266 -1.3196 -1.3152 -1.2716 -1.2400 -1.2341 -1.2140 -1.1611 -1.1604 -1.0304 -1.0288 -0.9964 -0.9916 -0.9752 -0.9117 -0.8977 -0.8664 -0.8544 -0.8398 -0.7950 -0.7809 -0.7748 -0.7519 -0.7204 -0.7071 -0.5888 -0.5745 -0.5617 -0.5593 -0.5536 -0.5496 -0.5342 -0.5131 -0.4771 -0.4581 -0.4492 -0.4474 -0.4428 -0.3864 -0.3690 -0.3684 -0.2646 -0.2379 -0.2322 -0.1742 -0.1535 -0.1447 -0.1335 -0.1013 -0.0953 -0.0898 -0.0784 -0.0700 -0.0606 -0.0353 -0.0230 -0.0035 0.0009 0.0071 0.0106 0.0118 0.0952 0.0981 0.1047 0.1179 0.1288 0.1484 0.1593 0.1667 0.1793 0.1814 0.1955 0.2022 0.2129 0.2142 0.2285 0.2491 0.2696 0.2800 0.2818 0.2943 0.3175 0.3381 0.3411 0.3508 0.3514 0.3672 0.4242 0.4530 0.4662 0.4813 0.4870 0.5079 0.5145 0.5401 0.5549 0.5720 0.5809 0.5828 0.5864 0.5907 0.6022 0.6130 0.6263 0.6694 0.7204 0.7403 0.7688 0.7781 0.7801 0.8041 0.8148 0.8150 0.8300 0.8398 0.8418 0.8448 0.8629 0.8932 0.9164 0.9218 0.9340 0.9600 0.9867 1.0012 1.0056 1.0103 1.0289 1.0829 1.0975 1.1039 1.1091 1.1111 1.1400 1.1769 1.1799 1.1864 1.2159 1.2303 1.2326 1.2369 1.2466 1.2539 1.2569 1.2614 1.2876 1.3014 1.3043 1.3476 1.3545 1.4073 1.4093 1.4197 1.4228 1.4306 1.4361 1.4631 1.4783 1.4832 1.4859 1.4905 1.4981 1.5175 1.5248 1.5354 1.5388 1.5555 1.5907 1.6145 1.6422 1.6536 1.6686 1.6745 1.7161 1.7347 1.7401 1.7520 1.7633 1.7770 1.7802 1.7826 1.7991 1.8067 1.8098 1.8137 1.8203 1.8238 1.8401 1.8619 1.8793 1.8800 1.8896 1.8936 1.8971 1.9001 1.9060 1.9092 1.9144 1.9166 1.9292 1.9309 1.9371 1.9592 1.9984 2.0033 2.0112 2.0488 2.4889 2.5621 2.6044 2.6101 2.7210 3.0399 3.2700 3.2858 3.7152 3.7176 3.9186 4.0332 4.0482 4.0739 4.2996 4.3160 4.3877 4.4319 4.4457 4.5694 4.5959 4.6166 5.2700 5.5402 5.6239 5.6487 5.6646 5.6805 5.7779 6.0209 6.0833 6.0910 6.1942 6.4068 6.5244 6.5897 6.5978 6.6871 6.9535 6.9584 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6272 -13.5385 -7.2625 -7.0803 -6.5801 -5.9747 -5.6028 -4.2722 -3.7030 -3.6982 -3.6960 -3.6855 -3.0057 -2.9205 -2.9195 -2.9079 -2.8210 -2.5265 -2.1023 -2.0914 -2.0745 -2.0651 -1.9721 -1.9258 -1.9248 -1.9175 -1.9069 -1.9057 -1.8955 -1.8623 -1.8605 -1.8537 -1.8528 -1.8123 -1.3884 -1.3713 -1.2397 -1.2039 -1.1876 -1.1746 -1.1743 -1.1642 -1.1641 -1.0622 -1.0589 -1.0545 -1.0102 -0.8715 -0.8685 -0.8648 -0.8522 -0.8291 -0.7897 -0.7884 -0.7630 -0.7182 -0.5740 -0.5601 -0.5575 -0.5323 -0.5066 -0.4330 -0.3428 -0.3378 -0.3352 -0.3267 -0.2590 -0.2553 -0.2468 -0.2437 -0.2285 -0.2252 -0.2211 -0.2094 -0.2043 -0.1929 -0.1613 -0.1522 -0.1467 -0.1180 -0.1046 -0.1028 -0.1019 -0.0693 -0.0377 -0.0376 -0.0375 -0.0361 0.0934 0.0972 0.1000 0.1192 0.1211 0.1317 0.1335 0.1363 0.1433 0.3014 0.3076 0.3293 0.3353 0.3744 0.4033 0.4147 0.4211 0.4523 0.4644 0.4708 0.4984 0.5128 0.5157 0.5213 0.5326 0.5440 0.6086 0.6324 0.6386 0.6454 0.6473 0.6570 0.6923 0.7385 0.7417 0.7445 0.7528 0.7616 0.7730 0.8004 0.8029 0.8136 0.8343 0.9128 0.9390 0.9481 0.9660 0.9698 0.9763 0.9809 0.9915 1.0766 1.0785 1.1504 1.1948 1.2764 1.2864 1.3032 1.3119 1.3239 1.3369 1.3377 1.3377 1.3387 1.3447 1.3573 1.3788 1.3832 1.3962 1.4031 1.4040 1.4167 1.4182 1.4357 1.4548 1.4959 1.5007 1.5050 1.5105 1.5191 1.5227 1.5305 1.5702 1.5852 1.5998 1.6192 1.6246 1.6275 1.6386 1.6426 1.6457 1.6512 1.6797 1.6990 1.7057 1.7068 1.7409 1.7435 1.7483 1.7638 1.7714 1.7775 1.7832 1.7943 1.8040 1.8275 1.8394 1.8447 1.8474 1.8512 1.9010 1.9089 1.9470 1.9593 1.9624 1.9850 1.9906 2.0480 2.0784 2.0896 2.0981 2.1067 2.1088 2.1148 2.1160 2.1208 2.1277 2.1325 2.1509 2.1898 2.1912 2.2029 2.2474 2.2787 2.3159 2.3948 2.4335 2.4363 2.4590 2.4872 2.4901 2.4937 2.5031 2.5112 2.5141 2.5203 2.5209 2.5306 2.5383 2.5460 2.5473 2.5731 2.5736 2.6272 2.6354 2.6427 2.6476 2.6511 2.6537 2.6603 2.7502 2.7696 2.7698 2.7791 2.7934 2.7983 2.8031 2.8060 2.8078 2.8190 2.9306 2.9792 2.9873 3.0158 3.0893 3.1144 3.1837 3.1940 3.1999 3.2201 3.4215 3.6622 3.6676 3.6770 3.7370 3.8953 3.9035 3.9082 3.9234 4.1683 4.1773 4.1967 4.2821 4.3888 4.9988 5.3449 5.3479 5.5563 5.5846 5.6253 5.8207 5.9847 6.4944 6.6827 6.7766 6.9573 6.9626 7.0388 7.0638 7.1326 7.2025 7.2026 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6271 -13.5386 -7.2645 -7.0790 -6.2304 -5.9546 -5.2794 -5.1928 -4.3155 -3.9615 -3.4291 -3.4283 -3.1100 -2.8256 -2.7408 -2.7214 -2.7196 -2.6233 -2.4275 -2.3353 -2.3262 -2.3002 -1.9404 -1.9386 -1.9163 -1.8887 -1.8687 -1.7737 -1.7141 -1.6759 -1.6704 -1.6669 -1.5176 -1.5000 -1.3476 -1.2288 -1.2216 -1.2107 -1.2031 -1.1852 -1.0980 -1.0748 -1.0672 -1.0632 -1.0479 -1.0413 -0.9979 -0.8744 -0.8634 -0.8130 -0.8008 -0.7843 -0.7751 -0.7709 -0.7586 -0.7478 -0.7468 -0.7017 -0.6970 -0.6825 -0.6701 -0.6597 -0.5983 -0.5309 -0.4913 -0.4678 -0.3758 -0.3507 -0.3459 -0.3314 -0.3151 -0.2802 -0.2734 -0.2558 -0.2381 -0.2288 -0.2197 -0.2188 -0.1861 -0.1141 -0.0086 0.0122 0.0187 0.0436 0.0491 0.0545 0.0658 0.0840 0.1218 0.1359 0.1378 0.1555 0.1723 0.1755 0.1809 0.1840 0.2720 0.2785 0.3036 0.3342 0.4201 0.4431 0.4573 0.4595 0.4695 0.4779 0.4916 0.4967 0.5112 0.5154 0.5302 0.5338 0.5710 0.5898 0.6238 0.6377 0.6417 0.6476 0.6936 0.6989 0.7297 0.7316 0.7351 0.7409 0.7676 0.7872 0.7939 0.8175 0.8214 0.8410 0.9139 0.9271 0.9349 0.9588 0.9668 0.9744 0.9868 1.0070 1.0771 1.0821 1.0844 1.1188 1.1257 1.1336 1.1407 1.1467 1.1627 1.1704 1.1821 1.1858 1.1977 1.2234 1.2391 1.2476 1.2575 1.3319 1.3355 1.3476 1.3536 1.3582 1.3789 1.4008 1.4042 1.4068 1.4161 1.4313 1.4944 1.4975 1.5105 1.5274 1.5421 1.5486 1.5659 1.5698 1.6012 1.6126 1.6355 1.6865 1.6976 1.7042 1.7069 1.7261 1.7537 1.7807 1.7953 1.8016 1.8209 1.8224 1.8398 1.8577 1.8653 1.8976 1.9144 1.9382 1.9501 1.9860 1.9894 1.9911 1.9986 2.0267 2.0484 2.0497 2.0617 2.0902 2.0957 2.1164 2.1192 2.1313 2.1589 2.1650 2.1813 2.1829 2.1898 2.1983 2.2011 2.2031 2.2228 2.2386 2.2831 2.2940 2.3319 2.3360 2.3414 2.3461 2.3610 2.3729 2.3799 2.3891 2.3970 2.4055 2.4102 2.4200 2.4273 2.4340 2.4483 2.4664 2.4966 2.4996 2.5134 2.5362 2.5532 2.5611 2.5638 2.5724 2.5770 2.5900 2.5946 2.6162 2.6185 2.6555 2.6592 2.6609 2.6835 2.7207 2.7717 2.8024 2.8088 2.8519 2.9003 2.9075 2.9191 2.9309 2.9364 3.0307 3.0446 3.0541 3.0985 3.1438 3.2533 3.4333 3.7914 3.8497 3.9678 4.0996 4.1133 4.1453 4.3141 4.5691 4.9348 5.0033 5.0551 5.3491 5.4205 5.4383 5.4469 5.5424 5.5882 5.8162 6.0128 6.2000 6.3221 6.3393 6.8321 6.8927 6.9126 7.0241 7.1540 7.2307 7.3369 7.3790 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6270 -13.5393 -7.2656 -7.0809 -5.9711 -5.8493 -4.9586 -4.8768 -4.8746 -4.0444 -4.0354 -3.9764 -3.6779 -3.2885 -2.9729 -2.8873 -2.5998 -2.3866 -2.2143 -2.1089 -2.1002 -1.7201 -1.7018 -1.6936 -1.6841 -1.6741 -1.6278 -1.6159 -1.6123 -1.5856 -1.5775 -1.5224 -1.5016 -1.4719 -1.2105 -1.2070 -1.2020 -1.1913 -1.1725 -1.1708 -1.0856 -1.0809 -1.0474 -1.0239 -1.0114 -1.0096 -0.9898 -0.9808 -0.9579 -0.9468 -0.9346 -0.9114 -0.8454 -0.8440 -0.8137 -0.7925 -0.7791 -0.7515 -0.7454 -0.6851 -0.6348 -0.6329 -0.6239 -0.5910 -0.5887 -0.5581 -0.5303 -0.5065 -0.4501 -0.4349 -0.3228 -0.3174 -0.2986 -0.2803 -0.2754 -0.2393 -0.2300 -0.2261 -0.1764 -0.1515 -0.1203 -0.0809 -0.0799 -0.0630 -0.0142 -0.0074 0.0678 0.0692 0.1354 0.1374 0.1599 0.1649 0.2088 0.2089 0.2918 0.3280 0.3588 0.3665 0.3684 0.3895 0.3994 0.4012 0.4239 0.4258 0.4428 0.5024 0.5076 0.5126 0.5209 0.5275 0.5391 0.5410 0.5464 0.5566 0.5825 0.6209 0.6364 0.7206 0.7408 0.7434 0.7524 0.7812 0.7913 0.8000 0.8131 0.8220 0.8363 0.8477 0.8574 0.8715 0.9117 0.9159 0.9471 0.9529 0.9541 0.9703 0.9789 0.9838 0.9857 0.9979 1.0306 1.0677 1.0978 1.1136 1.1252 1.1295 1.1379 1.1428 1.1506 1.1574 1.1589 1.1851 1.1914 1.2322 1.2410 1.2469 1.2490 1.2816 1.3572 1.3742 1.4017 1.4031 1.4348 1.4412 1.4473 1.4558 1.4581 1.4654 1.4854 1.4978 1.4996 1.5551 1.5622 1.5767 1.5817 1.5942 1.6132 1.6451 1.6519 1.6539 1.6574 1.6947 1.7152 1.7206 1.7367 1.7470 1.7491 1.8123 1.8517 1.8596 1.8631 1.8719 1.8841 1.9062 1.9099 1.9128 1.9248 1.9326 1.9390 1.9609 1.9655 2.0058 2.0286 2.0458 2.0477 2.0783 2.0884 2.0952 2.1244 2.1412 2.1450 2.1492 2.1575 2.1619 2.1790 2.1888 2.1979 2.2049 2.2240 2.2343 2.2529 2.2914 2.2931 2.3137 2.3633 2.3781 2.3945 2.4179 2.4424 2.4676 2.4712 2.4800 2.4922 2.4997 2.5062 2.5200 2.5239 2.5262 2.5300 2.5413 2.5621 2.6022 2.6130 2.6244 2.6313 2.6405 2.6484 2.6529 2.6580 2.6644 2.6696 2.6821 2.6882 2.7006 2.7089 2.7224 2.7335 2.7747 2.7854 2.7985 3.0121 3.0300 3.1348 3.1475 3.1538 3.4260 3.7138 3.7306 4.1569 4.1823 4.2124 4.3171 4.4287 4.4379 4.5843 4.6440 4.6533 4.6643 4.7014 4.8301 4.8595 4.8701 5.3407 5.6033 5.7787 5.8752 5.8993 5.9170 5.9562 6.1293 6.3106 6.3492 6.3537 6.4955 6.6320 6.6785 6.7942 6.8340 7.1167 7.1463 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6271 -13.5393 -7.2638 -7.0818 -6.2288 -5.9435 -5.2812 -5.1940 -4.3185 -3.9641 -3.4308 -3.4243 -3.1207 -2.8069 -2.7413 -2.7220 -2.7188 -2.6313 -2.4235 -2.3353 -2.3259 -2.2968 -1.9410 -1.9388 -1.9155 -1.8917 -1.8728 -1.7760 -1.7123 -1.6744 -1.6710 -1.6616 -1.5174 -1.5008 -1.3458 -1.2280 -1.2225 -1.2096 -1.2056 -1.1881 -1.0977 -1.0762 -1.0677 -1.0619 -1.0493 -1.0395 -0.9978 -0.8735 -0.8654 -0.8127 -0.8003 -0.7848 -0.7749 -0.7705 -0.7593 -0.7471 -0.7450 -0.7061 -0.6951 -0.6867 -0.6716 -0.6604 -0.6012 -0.5273 -0.4910 -0.4662 -0.3764 -0.3503 -0.3453 -0.3325 -0.3152 -0.2793 -0.2741 -0.2558 -0.2399 -0.2288 -0.2230 -0.2154 -0.1848 -0.1132 -0.0093 0.0134 0.0180 0.0421 0.0494 0.0547 0.0657 0.0854 0.1217 0.1358 0.1384 0.1552 0.1730 0.1759 0.1781 0.1832 0.2715 0.2786 0.3029 0.3334 0.4226 0.4429 0.4560 0.4589 0.4709 0.4758 0.4910 0.4990 0.5090 0.5148 0.5302 0.5324 0.5673 0.5917 0.6319 0.6362 0.6416 0.6469 0.6926 0.6996 0.7289 0.7319 0.7340 0.7420 0.7681 0.7859 0.7936 0.8149 0.8219 0.8434 0.9111 0.9275 0.9353 0.9590 0.9623 0.9772 0.9871 1.0071 1.0777 1.0805 1.0861 1.1154 1.1229 1.1344 1.1406 1.1442 1.1685 1.1725 1.1795 1.1866 1.1949 1.2286 1.2376 1.2521 1.2552 1.3320 1.3393 1.3491 1.3519 1.3594 1.3803 1.3978 1.4017 1.4059 1.4175 1.4285 1.4850 1.4962 1.5189 1.5277 1.5415 1.5490 1.5632 1.5778 1.6011 1.6131 1.6364 1.6847 1.6954 1.7027 1.7094 1.7239 1.7554 1.7784 1.7953 1.8000 1.8167 1.8255 1.8423 1.8590 1.8641 1.8969 1.9155 1.9371 1.9492 1.9799 1.9901 1.9909 1.9998 2.0250 2.0462 2.0517 2.0636 2.0907 2.0952 2.1159 2.1187 2.1303 2.1598 2.1660 2.1808 2.1843 2.1877 2.1983 2.2005 2.2036 2.2274 2.2403 2.2813 2.2977 2.3322 2.3332 2.3420 2.3470 2.3601 2.3729 2.3795 2.3867 2.3973 2.4021 2.4127 2.4227 2.4250 2.4336 2.4490 2.4669 2.4976 2.5002 2.5135 2.5356 2.5542 2.5599 2.5643 2.5719 2.5762 2.5896 2.5938 2.6163 2.6185 2.6559 2.6580 2.6628 2.6845 2.7208 2.7723 2.8027 2.8068 2.8520 2.8979 2.9094 2.9193 2.9291 2.9361 3.0237 3.0424 3.0537 3.1062 3.1471 3.2514 3.4353 3.7996 3.8411 3.9648 4.0754 4.1185 4.1492 4.3145 4.5753 4.9593 4.9960 5.0439 5.3463 5.3607 5.4359 5.4489 5.5491 5.6338 5.7638 6.0190 6.1954 6.3198 6.3368 6.8338 6.8702 6.9354 7.0025 7.1496 7.2516 7.3355 7.3929 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6270 -13.5393 -7.2655 -7.0808 -5.9699 -5.8507 -4.9600 -4.8771 -4.8730 -4.0422 -4.0349 -3.9773 -3.6803 -3.2905 -2.9654 -2.8873 -2.6083 -2.3845 -2.2138 -2.1079 -2.1010 -1.7184 -1.7015 -1.6908 -1.6838 -1.6747 -1.6311 -1.6166 -1.6113 -1.5849 -1.5784 -1.5233 -1.5016 -1.4721 -1.2113 -1.2045 -1.2017 -1.1907 -1.1731 -1.1715 -1.0852 -1.0758 -1.0472 -1.0276 -1.0122 -1.0081 -0.9866 -0.9808 -0.9544 -0.9495 -0.9360 -0.9124 -0.8458 -0.8450 -0.8138 -0.7946 -0.7794 -0.7536 -0.7451 -0.6858 -0.6383 -0.6325 -0.6254 -0.5933 -0.5890 -0.5565 -0.5182 -0.5074 -0.4544 -0.4346 -0.3255 -0.3202 -0.2981 -0.2777 -0.2762 -0.2369 -0.2300 -0.2205 -0.1766 -0.1504 -0.1183 -0.0836 -0.0811 -0.0624 -0.0187 -0.0098 0.0662 0.0708 0.1346 0.1384 0.1604 0.1629 0.2072 0.2075 0.2949 0.3251 0.3552 0.3662 0.3684 0.3908 0.3988 0.4033 0.4245 0.4302 0.4433 0.5001 0.5034 0.5068 0.5184 0.5312 0.5421 0.5453 0.5500 0.5552 0.5956 0.6058 0.6432 0.7212 0.7407 0.7446 0.7543 0.7889 0.8006 0.8056 0.8209 0.8245 0.8269 0.8327 0.8465 0.8726 0.9091 0.9250 0.9371 0.9487 0.9637 0.9691 0.9781 0.9858 0.9920 1.0067 1.0192 1.0583 1.0990 1.1131 1.1200 1.1278 1.1412 1.1419 1.1534 1.1573 1.1604 1.1899 1.1926 1.2267 1.2403 1.2469 1.2532 1.2802 1.3534 1.3781 1.3918 1.3945 1.4213 1.4506 1.4554 1.4586 1.4596 1.4645 1.4976 1.4985 1.5088 1.5475 1.5635 1.5721 1.5830 1.5957 1.6142 1.6416 1.6518 1.6543 1.6610 1.7068 1.7156 1.7217 1.7241 1.7418 1.7462 1.8059 1.8532 1.8576 1.8663 1.8710 1.8823 1.9031 1.9115 1.9142 1.9288 1.9308 1.9440 1.9611 1.9638 2.0075 2.0286 2.0454 2.0486 2.0861 2.0886 2.0995 2.1221 2.1399 2.1439 2.1489 2.1527 2.1583 2.1695 2.1951 2.2024 2.2059 2.2217 2.2333 2.2522 2.2903 2.2943 2.3147 2.3680 2.3775 2.3944 2.4147 2.4434 2.4652 2.4723 2.4805 2.4947 2.4981 2.5074 2.5211 2.5238 2.5267 2.5273 2.5393 2.5618 2.6065 2.6128 2.6233 2.6296 2.6374 2.6482 2.6522 2.6584 2.6673 2.6697 2.6792 2.6935 2.7013 2.7065 2.7200 2.7321 2.7782 2.7861 2.7917 3.0095 3.0335 3.1394 3.1461 3.1553 3.4136 3.7123 3.7281 4.1675 4.1732 4.2125 4.3545 4.4311 4.4409 4.5802 4.6340 4.6581 4.6761 4.6826 4.7927 4.8629 4.8721 5.3357 5.6732 5.7882 5.8873 5.9001 5.9127 5.9702 6.1346 6.2886 6.3461 6.3520 6.4729 6.5759 6.6807 6.7962 6.8076 7.1406 7.1514 the Fermi energy is 2.4558 ev ! total energy = -4875.92372001 Ry Harris-Foulkes estimate = -4875.92372001 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70445.40997440 Ry hartree contribution = 35762.08575046 Ry xc contribution = -2022.02752543 Ry ewald contribution = 31831.73251042 Ry Dispersion Correction = -2.24289325 Ry smearing contrib. (-TS) = -0.06158782 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell convergence has been achieved in 49 iterations negative rho (up, down): 6.428E-04 5.036E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004868 0.00044154 0.00785846 atom 2 type 1 force = -0.00040872 -0.00001787 0.00779820 atom 3 type 1 force = -0.00026017 0.00014400 0.00611396 atom 4 type 1 force = -0.00003606 0.00011249 0.00752683 atom 5 type 1 force = -0.00224736 0.00261290 -0.01327990 atom 6 type 1 force = -0.00263111 0.00284275 -0.01288303 atom 7 type 1 force = -0.00003506 -0.00108535 0.00022681 atom 8 type 1 force = 0.00023768 -0.00046248 -0.00095344 atom 9 type 1 force = 0.00010956 -0.00156951 0.00027774 atom 10 type 1 force = 0.00118130 0.00164636 0.00071521 atom 11 type 1 force = 0.00139118 -0.00144970 0.00065947 atom 12 type 1 force = 0.00178048 -0.00073801 -0.00151466 atom 13 type 1 force = -0.00007407 -0.00027571 0.00785386 atom 14 type 1 force = 0.00021611 0.00003261 0.00781744 atom 15 type 1 force = -0.00018296 0.00003596 0.00635483 atom 16 type 1 force = -0.00005185 0.00007730 0.00630187 atom 17 type 1 force = -0.00269951 0.00215821 -0.01267844 atom 18 type 1 force = -0.00189889 0.00277308 -0.01262940 atom 19 type 1 force = 0.00084752 -0.00128315 0.00119051 atom 20 type 1 force = 0.00012372 0.00154686 0.00097172 atom 21 type 1 force = 0.00093082 -0.00197087 -0.00089307 atom 22 type 1 force = 0.00256622 0.00030644 -0.00042895 atom 23 type 1 force = 0.00222979 -0.00116693 0.00124803 atom 24 type 1 force = 0.00091446 -0.00140449 0.00029889 atom 25 type 1 force = -0.00003972 -0.00018336 0.00781456 atom 26 type 1 force = 0.00037591 0.00001740 0.00782772 atom 27 type 1 force = 0.00003430 0.00022937 0.00620787 atom 28 type 1 force = -0.00009140 0.00016992 0.00637355 atom 29 type 1 force = -0.00258238 0.00216663 -0.01233214 atom 30 type 1 force = -0.00250372 0.00340672 -0.01332451 atom 31 type 1 force = 0.00127179 -0.00068483 0.00030245 atom 32 type 1 force = 0.00129755 0.00080735 0.00054758 atom 33 type 1 force = 0.00064587 -0.00094265 -0.00178480 atom 34 type 1 force = 0.00062259 -0.00002623 -0.00062906 atom 35 type 1 force = 0.00126238 -0.00354136 0.00301114 atom 36 type 1 force = 0.00257702 -0.00082134 0.00023454 atom 37 type 1 force = -0.00003689 0.00030844 0.00776422 atom 38 type 1 force = -0.00024572 0.00002496 0.00779075 atom 39 type 1 force = -0.00005090 0.00001488 0.00631066 atom 40 type 1 force = -0.00016612 0.00005394 0.00637934 atom 41 type 1 force = -0.00232924 0.00284857 -0.01284459 atom 42 type 1 force = -0.00283889 0.00259490 -0.01251058 atom 43 type 1 force = 0.00052652 -0.00208573 0.00099064 atom 44 type 1 force = 0.00004456 0.00043455 0.00158433 atom 45 type 1 force = 0.00099275 -0.00040996 -0.00136652 atom 46 type 1 force = 0.00050961 -0.00017552 -0.00260259 atom 47 type 1 force = -0.00026300 -0.00004898 -0.00021381 atom 48 type 1 force = -0.00008530 0.00096349 -0.00045702 atom 49 type 2 force = 0.00182480 -0.00399083 -0.00024686 atom 50 type 2 force = 0.00361627 0.00170151 0.00027690 atom 51 type 3 force = -0.00191160 -0.00047850 -0.00064954 atom 52 type 3 force = 0.00066931 -0.00159087 -0.00459754 atom 53 type 3 force = -0.00249812 -0.00213891 -0.00454589 atom 54 type 3 force = -0.00258261 -0.00193000 -0.00326372 Total force = 0.015067 Total SCF correction = 0.000076 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.428E-04 5.036E-04 total stress (Ry/bohr**3) (kbar) P= -29.43 -0.00025606 0.00000071 0.00001436 -37.67 0.10 2.11 0.00000071 -0.00025705 -0.00002338 0.10 -37.81 -3.44 0.00001436 -0.00002338 -0.00008717 2.11 -3.44 -12.82 number of scf cycles = 40 number of bfgs steps = 39 energy old = -4875.9232871648 Ry energy new = -4875.9237200105 Ry CASE: energy _new < energy _old new trust radius = 0.0197435728 bohr new conv_thr = 0.0000000004 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.744941621 3.540112056 5.211916531 Ni 3.499262503 1.785738004 5.216200003 Ni 3.477134898 3.546931153 6.939571240 Ni 1.742393780 1.801103203 6.944077301 Ni 1.688906936 3.596178967 8.594997330 Ni 3.451715875 1.823512536 8.788164291 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.744385928 7.064089517 5.213389592 Ni 3.499528969 5.299887385 5.213494019 Ni 3.478916560 7.110292267 6.957348596 Ni 1.727671625 5.324758850 6.915208789 Ni 1.691364729 7.078058777 8.610098473 Ni 3.474477457 5.334134250 8.605552248 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.253202699 3.540980368 5.215905368 Ni 7.012080887 1.780059947 5.212461787 Ni 7.005796441 3.552248519 6.908498229 Ni 5.218076138 1.800899232 6.947362317 Ni 5.257099135 3.604731605 8.561784448 Ni 6.981111851 1.819962846 8.612941179 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.251668088 7.066587531 5.213522022 Ni 7.014422008 5.301115493 5.208081062 Ni 6.996028966 7.083644218 6.924095631 Ni 5.233099474 5.333678887 6.914775865 Ni 5.248606011 7.074117108 8.613461786 Ni 6.990667321 5.324926636 8.599042393 N 3.630486664 2.131606680 10.804526152 N 2.600722635 2.936926137 11.446489304 H 4.517768574 2.643797283 10.902584449 H 3.746020009 1.222314517 11.271759369 H 2.672860374 2.830360321 12.467051750 H 1.702878238 2.553603252 11.133442285 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001069 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001068 negative rho (up, down): 6.449E-04 5.067E-04 total cpu time spent up to now is 22256.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.11E-08, avg # of iterations = 1.0 negative rho (up, down): 6.619E-04 5.039E-04 total cpu time spent up to now is 22283.5 secs total energy = -4875.92386641 Ry Harris-Foulkes estimate = -4875.92393816 Ry estimated scf accuracy < 0.00025355 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-08, avg # of iterations = 2.1 negative rho (up, down): 6.614E-04 5.018E-04 total cpu time spent up to now is 22291.8 secs total energy = -4875.92315561 Ry Harris-Foulkes estimate = -4875.92464959 Ry estimated scf accuracy < 0.12897728 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-08, avg # of iterations = 1.8 negative rho (up, down): 6.620E-04 5.006E-04 total cpu time spent up to now is 22299.4 secs total energy = -4875.92371706 Ry Harris-Foulkes estimate = -4875.92412578 Ry estimated scf accuracy < 0.03125030 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-08, avg # of iterations = 1.5 negative rho (up, down): 6.627E-04 5.003E-04 total cpu time spent up to now is 22306.8 secs total energy = -4875.92389571 Ry Harris-Foulkes estimate = -4875.92396100 Ry estimated scf accuracy < 0.00237352 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-08, avg # of iterations = 1.0 negative rho (up, down): 6.608E-04 5.001E-04 total cpu time spent up to now is 22314.0 secs total energy = -4875.92392676 Ry Harris-Foulkes estimate = -4875.92393215 Ry estimated scf accuracy < 0.00007582 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.493E-04 5.008E-04 total cpu time spent up to now is 22321.3 secs total energy = -4875.92392776 Ry Harris-Foulkes estimate = -4875.92393466 Ry estimated scf accuracy < 0.00013220 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 negative rho (up, down): 6.473E-04 5.012E-04 total cpu time spent up to now is 22329.1 secs total energy = -4875.92392909 Ry Harris-Foulkes estimate = -4875.92393646 Ry estimated scf accuracy < 0.00013049 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.463E-04 5.014E-04 total cpu time spent up to now is 22336.2 secs total energy = -4875.92393292 Ry Harris-Foulkes estimate = -4875.92393372 Ry estimated scf accuracy < 0.00001273 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 1.0 negative rho (up, down): 6.444E-04 5.025E-04 total cpu time spent up to now is 22343.3 secs total energy = -4875.92393334 Ry Harris-Foulkes estimate = -4875.92393442 Ry estimated scf accuracy < 0.00002546 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 1.3 negative rho (up, down): 6.443E-04 5.022E-04 total cpu time spent up to now is 22350.6 secs total energy = -4875.92393372 Ry Harris-Foulkes estimate = -4875.92393461 Ry estimated scf accuracy < 0.00001379 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 1.0 negative rho (up, down): 6.437E-04 5.025E-04 total cpu time spent up to now is 22357.7 secs total energy = -4875.92393424 Ry Harris-Foulkes estimate = -4875.92393431 Ry estimated scf accuracy < 0.00000184 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 2.4 negative rho (up, down): 6.435E-04 5.025E-04 total cpu time spent up to now is 22365.9 secs total energy = -4875.92393410 Ry Harris-Foulkes estimate = -4875.92393452 Ry estimated scf accuracy < 0.00001228 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.435E-04 5.025E-04 total cpu time spent up to now is 22373.1 secs total energy = -4875.92393361 Ry Harris-Foulkes estimate = -4875.92393504 Ry estimated scf accuracy < 0.00015572 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.427E-04 5.031E-04 total cpu time spent up to now is 22380.2 secs total energy = -4875.92393421 Ry Harris-Foulkes estimate = -4875.92393457 Ry estimated scf accuracy < 0.00001523 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.424E-04 5.033E-04 total cpu time spent up to now is 22387.4 secs total energy = -4875.92393441 Ry Harris-Foulkes estimate = -4875.92393451 Ry estimated scf accuracy < 0.00000325 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.034E-04 total cpu time spent up to now is 22394.6 secs total energy = -4875.92393443 Ry Harris-Foulkes estimate = -4875.92393453 Ry estimated scf accuracy < 0.00000191 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.034E-04 total cpu time spent up to now is 22401.7 secs total energy = -4875.92393444 Ry Harris-Foulkes estimate = -4875.92393452 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.035E-04 total cpu time spent up to now is 22408.9 secs total energy = -4875.92393447 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 1.0 negative rho (up, down): 6.421E-04 5.035E-04 total cpu time spent up to now is 22416.0 secs total energy = -4875.92393447 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 2.0 negative rho (up, down): 6.421E-04 5.035E-04 total cpu time spent up to now is 22423.9 secs total energy = -4875.92393448 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 1.0 negative rho (up, down): 6.421E-04 5.035E-04 total cpu time spent up to now is 22431.3 secs total energy = -4875.92393448 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.421E-04 5.034E-04 total cpu time spent up to now is 22438.4 secs total energy = -4875.92393448 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.421E-04 5.035E-04 total cpu time spent up to now is 22445.5 secs total energy = -4875.92393448 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000084 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.421E-04 5.034E-04 total cpu time spent up to now is 22452.7 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.034E-04 total cpu time spent up to now is 22459.8 secs total energy = -4875.92393448 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.034E-04 total cpu time spent up to now is 22466.9 secs total energy = -4875.92393448 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.034E-04 total cpu time spent up to now is 22474.2 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.034E-04 total cpu time spent up to now is 22481.3 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 9.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.034E-04 total cpu time spent up to now is 22488.4 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 6.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.033E-04 total cpu time spent up to now is 22495.7 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.033E-04 total cpu time spent up to now is 22502.9 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 9.5E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.033E-04 total cpu time spent up to now is 22510.1 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 4.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.77E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22517.3 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22524.5 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 0.00000042 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22531.6 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22538.8 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22545.9 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22553.0 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22560.3 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22567.4 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 5.4E-10 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22574.6 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22581.8 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 9.4E-10 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22588.9 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 7.1E-10 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 total cpu time spent up to now is 22596.2 secs total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 4.4E-10 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 5.033E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7156 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7166 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6515 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6539 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6147 constr: 0.0000 atom: 6 charge: 7.3418 magn: 0.6204 constr: 0.0000 atom: 7 charge: 7.3305 magn: 0.6077 constr: 0.0000 atom: 8 charge: 7.3323 magn: 0.6195 constr: 0.0000 atom: 9 charge: 7.2823 magn: 0.6365 constr: 0.0000 atom: 10 charge: 7.2880 magn: 0.6284 constr: 0.0000 atom: 11 charge: 7.0460 magn: 0.6806 constr: 0.0000 atom: 12 charge: 7.1854 magn: 0.5825 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7166 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6511 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6452 constr: 0.0000 atom: 17 charge: 7.3417 magn: 0.6182 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6090 constr: 0.0000 atom: 19 charge: 7.3302 magn: 0.6119 constr: 0.0000 atom: 20 charge: 7.3300 magn: 0.6180 constr: 0.0000 atom: 21 charge: 7.3025 magn: 0.6304 constr: 0.0000 atom: 22 charge: 7.2701 magn: 0.6260 constr: 0.0000 atom: 23 charge: 7.2543 magn: 0.7025 constr: 0.0000 atom: 24 charge: 7.2471 magn: 0.6896 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7200 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6516 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6454 constr: 0.0000 atom: 29 charge: 7.3418 magn: 0.6127 constr: 0.0000 atom: 30 charge: 7.3417 magn: 0.6220 constr: 0.0000 atom: 31 charge: 7.3323 magn: 0.6074 constr: 0.0000 atom: 32 charge: 7.3301 magn: 0.6200 constr: 0.0000 atom: 33 charge: 7.2885 magn: 0.6318 constr: 0.0000 atom: 34 charge: 7.3133 magn: 0.6377 constr: 0.0000 atom: 35 charge: 7.2437 magn: 0.6808 constr: 0.0000 atom: 36 charge: 7.2864 magn: 0.6823 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7181 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7185 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6507 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6446 constr: 0.0000 atom: 41 charge: 7.3419 magn: 0.6133 constr: 0.0000 atom: 42 charge: 7.3419 magn: 0.6119 constr: 0.0000 atom: 43 charge: 7.3312 magn: 0.6091 constr: 0.0000 atom: 44 charge: 7.3292 magn: 0.6202 constr: 0.0000 atom: 45 charge: 7.3048 magn: 0.6326 constr: 0.0000 atom: 46 charge: 7.2988 magn: 0.6318 constr: 0.0000 atom: 47 charge: 7.2632 magn: 0.7004 constr: 0.0000 atom: 48 charge: 7.2664 magn: 0.7019 constr: 0.0000 atom: 49 charge: 0.2039 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.2648 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0139 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0677 magn: 0.0001 constr: 0.0000 atom: 53 charge: 0.0833 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6442 magn: -0.0009 constr: 0.0000 total cpu time spent up to now is 22603.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6411 -13.5510 -7.2816 -7.0887 -6.5303 -5.9685 -5.5582 -4.2388 -3.6972 -3.6907 -3.6874 -3.6774 -3.0432 -2.9423 -2.9410 -2.9294 -2.8642 -2.6291 -2.4412 -2.4310 -2.4217 -2.4137 -2.2466 -2.2174 -2.2162 -2.1648 -2.1644 -2.1619 -2.1207 -2.1205 -2.0335 -2.0328 -2.0267 -1.9559 -1.7785 -1.7689 -1.7548 -1.7203 -1.7200 -1.5414 -1.5048 -1.4971 -1.4968 -1.4267 -1.3759 -1.3731 -1.3675 -1.3550 -1.3539 -1.3411 -1.2395 -1.2364 -1.2238 -1.2208 -1.2068 -1.1950 -1.0325 -0.9417 -0.9406 -0.9327 -0.9288 -0.9264 -0.9230 -0.9198 -0.9185 -0.7961 -0.7936 -0.7912 -0.7841 -0.7832 -0.7790 -0.7716 -0.7676 -0.7623 -0.7600 -0.7051 -0.7014 -0.6974 -0.6966 -0.6829 -0.6774 -0.6750 -0.6371 -0.5887 -0.5886 -0.5870 -0.5846 -0.5736 -0.5022 -0.4158 -0.4103 -0.4085 -0.3853 -0.3605 -0.3511 -0.3494 -0.3389 -0.2296 -0.2202 -0.2176 -0.2064 -0.1961 -0.1625 -0.1473 -0.1462 -0.1356 -0.0776 -0.0721 -0.0706 -0.0652 -0.0592 -0.0539 -0.0457 -0.0365 0.0051 0.0203 0.0347 0.0433 0.0561 0.0652 0.0757 0.0851 0.0990 0.1555 0.1660 0.1754 0.1767 0.1871 0.1954 0.2011 0.2233 0.3196 0.3265 0.3302 0.3543 0.3666 0.3688 0.4967 0.5199 0.5219 0.5368 0.5516 0.5949 0.6219 0.6226 0.6229 0.6232 0.6530 0.6651 0.6766 0.6850 0.6907 0.7064 0.7096 0.7177 0.7199 0.7313 0.7545 0.7895 0.8006 0.8202 0.8352 0.8368 0.8481 0.8697 0.9016 0.9043 0.9081 0.9144 0.9267 0.9334 0.9361 0.9387 0.9406 0.9749 0.9831 0.9999 1.0128 1.0227 1.0286 1.0292 1.0348 1.0419 1.0489 1.0903 1.1137 1.1162 1.1234 1.1402 1.1431 1.1543 1.1559 1.1642 1.1916 1.1946 1.1970 1.2050 1.2560 1.2979 1.3044 1.3090 1.3452 1.3510 1.3646 1.3656 1.3691 1.3701 1.3753 1.3807 1.3823 1.3896 1.4800 1.5268 1.5326 1.5354 1.5489 1.5627 1.5675 1.5732 1.5868 1.6239 1.6408 1.6755 1.6792 1.7044 1.7121 1.7143 1.7183 1.7300 1.7356 1.7396 1.7702 1.7716 1.7882 1.8001 1.8039 1.8600 1.8686 1.8707 1.8799 1.8822 1.8863 1.8919 1.8940 1.8977 1.9068 1.9188 1.9881 1.9891 2.0028 2.0092 2.0111 2.0131 2.0175 2.0199 2.0417 2.0435 2.0787 2.2750 2.2781 2.6105 2.6211 2.6277 2.6348 2.6642 2.6870 2.7193 2.7601 3.2268 3.2515 3.2611 3.2751 3.3503 3.4045 3.4239 3.4327 3.4395 3.7371 3.7470 3.7677 3.9361 4.3441 4.9980 5.3102 5.3201 5.3233 5.3404 5.3791 5.6029 5.9796 6.5164 6.5813 6.6896 6.8745 6.8754 6.9667 6.9738 7.0050 7.0051 7.0697 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6411 -13.5512 -7.2835 -7.0875 -6.1828 -5.9495 -5.2342 -5.1492 -4.2825 -3.9347 -3.4376 -3.4367 -3.1199 -2.8919 -2.8164 -2.8016 -2.7985 -2.7024 -2.5535 -2.5448 -2.5030 -2.4668 -2.2605 -2.2494 -2.2007 -2.1234 -2.0984 -2.0388 -2.0355 -1.9386 -1.9166 -1.9054 -1.8912 -1.8537 -1.7127 -1.6611 -1.6387 -1.6174 -1.6064 -1.5837 -1.5680 -1.5619 -1.5432 -1.4570 -1.4351 -1.3706 -1.3381 -1.3351 -1.3257 -1.3220 -1.3080 -1.2865 -1.2715 -1.2324 -1.2242 -1.2102 -1.1815 -1.1682 -1.1520 -1.1333 -1.1315 -1.1207 -1.0686 -1.0542 -1.0414 -0.9644 -0.8824 -0.8743 -0.8082 -0.8021 -0.7690 -0.7550 -0.7512 -0.7500 -0.7440 -0.7392 -0.7310 -0.7252 -0.6783 -0.5925 -0.5682 -0.5428 -0.5299 -0.5134 -0.4945 -0.4750 -0.4528 -0.4463 -0.3947 -0.3846 -0.3593 -0.3536 -0.3531 -0.3465 -0.3217 -0.3131 -0.2996 -0.2815 -0.2484 -0.2106 -0.2039 -0.1457 -0.1004 -0.0972 -0.0779 -0.0734 -0.0686 -0.0619 -0.0570 -0.0469 -0.0317 -0.0216 0.0054 0.0151 0.0519 0.0677 0.0780 0.0955 0.1020 0.1186 0.1456 0.1515 0.1567 0.1659 0.1675 0.1723 0.2025 0.2160 0.2615 0.2756 0.2910 0.2978 0.3003 0.3076 0.3140 0.3240 0.3513 0.3594 0.3721 0.4581 0.4669 0.4844 0.4947 0.5149 0.5167 0.5213 0.5310 0.5329 0.5415 0.5600 0.5648 0.5732 0.6025 0.6073 0.6650 0.7269 0.7329 0.7495 0.7568 0.7576 0.7749 0.7779 0.7869 0.7876 0.7946 0.8058 0.8115 0.8367 0.9147 0.9282 0.9352 0.9378 0.9714 0.9853 0.9886 1.0018 1.0473 1.0617 1.0688 1.0735 1.0878 1.1108 1.1348 1.1504 1.1567 1.1785 1.1805 1.2034 1.2413 1.2491 1.2712 1.2789 1.2915 1.3019 1.3140 1.3166 1.3281 1.3415 1.3456 1.3518 1.3712 1.3838 1.4065 1.4108 1.4151 1.4260 1.4294 1.4370 1.4522 1.5060 1.5108 1.5226 1.5272 1.5369 1.5428 1.5483 1.5527 1.5812 1.6016 1.6032 1.6296 1.6336 1.6371 1.6429 1.6756 1.6938 1.7016 1.7077 1.7114 1.7129 1.7276 1.7323 1.7378 1.7490 1.7551 1.7611 1.7694 1.7893 1.7980 1.8103 1.8155 1.8220 1.8252 1.8324 1.8401 1.8571 1.8602 1.8881 1.8957 1.9035 1.9046 1.9222 1.9427 1.9884 2.0134 2.0215 2.0373 2.0540 2.1147 2.2918 2.2983 2.3401 2.3452 2.4924 2.5008 2.5401 2.5718 2.5814 2.7477 2.9694 3.5211 3.5687 3.7226 3.7536 3.7956 3.8594 4.0507 4.1902 4.7386 4.8250 4.9271 5.1007 5.1105 5.1371 5.2937 5.3626 5.4255 5.6466 5.7758 6.1461 6.2136 6.3309 6.6778 6.8136 6.8556 6.9542 7.0353 7.1314 7.2762 7.3614 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6410 -13.5518 -7.2846 -7.0893 -5.9625 -5.8083 -4.9178 -4.8394 -4.8366 -4.0279 -4.0182 -3.9667 -3.6653 -3.3393 -3.0248 -2.9366 -2.7085 -2.5522 -2.3404 -2.2803 -2.2719 -2.0403 -2.0156 -2.0142 -2.0037 -1.9652 -1.9369 -1.9142 -1.8751 -1.8650 -1.8466 -1.8331 -1.8025 -1.7642 -1.6253 -1.6217 -1.5978 -1.5887 -1.5577 -1.5566 -1.5357 -1.4792 -1.4723 -1.4630 -1.4524 -1.4463 -1.4224 -1.4085 -1.3904 -1.3854 -1.3764 -1.3591 -1.3282 -1.3264 -1.3200 -1.3152 -1.2720 -1.2385 -1.2342 -1.2129 -1.1619 -1.1590 -1.0299 -1.0291 -0.9965 -0.9927 -0.9742 -0.9088 -0.9018 -0.8644 -0.8534 -0.8414 -0.7933 -0.7833 -0.7750 -0.7516 -0.7205 -0.7107 -0.5948 -0.5753 -0.5606 -0.5595 -0.5564 -0.5496 -0.5344 -0.5075 -0.4751 -0.4604 -0.4484 -0.4469 -0.4412 -0.3879 -0.3680 -0.3676 -0.2684 -0.2352 -0.2329 -0.1758 -0.1518 -0.1425 -0.1332 -0.1023 -0.0957 -0.0944 -0.0745 -0.0662 -0.0588 -0.0395 -0.0208 -0.0037 0.0002 0.0053 0.0070 0.0126 0.0825 0.0874 0.1169 0.1219 0.1315 0.1431 0.1528 0.1555 0.1723 0.1807 0.1879 0.2087 0.2146 0.2332 0.2371 0.2542 0.2716 0.2812 0.2879 0.2975 0.3008 0.3364 0.3424 0.3465 0.3510 0.3623 0.4268 0.4503 0.4683 0.4826 0.4889 0.5102 0.5122 0.5374 0.5534 0.5642 0.5800 0.5804 0.5875 0.5916 0.6019 0.6158 0.6324 0.6741 0.7248 0.7349 0.7812 0.7823 0.7889 0.8034 0.8135 0.8189 0.8247 0.8288 0.8357 0.8445 0.8473 0.8890 0.9152 0.9254 0.9428 0.9533 0.9870 1.0026 1.0096 1.0112 1.0212 1.0850 1.0898 1.0940 1.1111 1.1289 1.1437 1.1746 1.1833 1.1846 1.2206 1.2296 1.2316 1.2356 1.2487 1.2548 1.2561 1.2598 1.2860 1.3035 1.3073 1.3459 1.3566 1.4055 1.4076 1.4208 1.4230 1.4286 1.4310 1.4630 1.4714 1.4842 1.4863 1.4894 1.5055 1.5169 1.5242 1.5352 1.5505 1.5551 1.5915 1.6122 1.6378 1.6526 1.6668 1.6725 1.7165 1.7362 1.7416 1.7552 1.7640 1.7773 1.7783 1.7818 1.7984 1.8075 1.8092 1.8141 1.8201 1.8256 1.8412 1.8613 1.8782 1.8793 1.8895 1.8952 1.8976 1.8995 1.9082 1.9107 1.9142 1.9184 1.9276 1.9300 1.9347 1.9629 1.9955 2.0005 2.0120 2.0555 2.4931 2.5576 2.6082 2.6098 2.7134 3.0538 3.2715 3.2882 3.7056 3.7248 3.9194 4.0259 4.0374 4.0516 4.3001 4.3246 4.3990 4.4134 4.4497 4.5923 4.5972 4.6394 5.2760 5.4720 5.6231 5.6419 5.6607 5.6805 5.7546 6.0266 6.0831 6.0840 6.2272 6.4599 6.5106 6.5864 6.6350 6.6897 6.9337 6.9672 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6410 -13.5518 -7.2828 -7.0902 -6.1809 -5.9394 -5.2359 -5.1503 -4.2853 -3.9371 -3.4387 -3.4334 -3.1304 -2.8752 -2.8170 -2.8022 -2.7970 -2.7082 -2.5532 -2.5445 -2.5033 -2.4603 -2.2605 -2.2499 -2.1991 -2.1232 -2.1025 -2.0416 -2.0358 -1.9394 -1.9160 -1.9053 -1.8920 -1.8482 -1.7106 -1.6615 -1.6390 -1.6171 -1.6066 -1.5825 -1.5725 -1.5620 -1.5424 -1.4559 -1.4384 -1.3715 -1.3359 -1.3339 -1.3269 -1.3223 -1.3074 -1.2853 -1.2720 -1.2329 -1.2226 -1.2100 -1.1813 -1.1693 -1.1523 -1.1380 -1.1307 -1.1209 -1.0699 -1.0536 -1.0413 -0.9646 -0.8836 -0.8727 -0.8073 -0.8020 -0.7697 -0.7575 -0.7538 -0.7490 -0.7421 -0.7391 -0.7333 -0.7240 -0.6798 -0.5876 -0.5675 -0.5415 -0.5275 -0.5196 -0.4950 -0.4753 -0.4518 -0.4461 -0.3952 -0.3853 -0.3583 -0.3534 -0.3523 -0.3461 -0.3226 -0.3147 -0.3017 -0.2809 -0.2504 -0.2108 -0.2042 -0.1446 -0.1014 -0.0935 -0.0780 -0.0729 -0.0713 -0.0620 -0.0588 -0.0480 -0.0310 -0.0219 0.0021 0.0164 0.0560 0.0663 0.0771 0.0968 0.1022 0.1145 0.1462 0.1527 0.1591 0.1648 0.1692 0.1727 0.2028 0.2153 0.2594 0.2747 0.2914 0.2965 0.3004 0.3068 0.3152 0.3252 0.3493 0.3589 0.3725 0.4570 0.4679 0.4849 0.4945 0.5128 0.5160 0.5234 0.5317 0.5352 0.5389 0.5599 0.5672 0.5702 0.6017 0.6100 0.6662 0.7253 0.7396 0.7479 0.7545 0.7612 0.7755 0.7779 0.7861 0.7880 0.7949 0.8048 0.8079 0.8353 0.9142 0.9284 0.9351 0.9394 0.9716 0.9822 0.9870 1.0073 1.0486 1.0615 1.0698 1.0735 1.0879 1.1101 1.1346 1.1530 1.1568 1.1709 1.1843 1.2012 1.2419 1.2500 1.2712 1.2805 1.2912 1.3004 1.3147 1.3182 1.3287 1.3397 1.3459 1.3531 1.3641 1.3833 1.4062 1.4112 1.4151 1.4244 1.4296 1.4389 1.4524 1.5051 1.5113 1.5208 1.5280 1.5364 1.5428 1.5471 1.5523 1.5846 1.6017 1.6087 1.6287 1.6332 1.6374 1.6417 1.6752 1.6933 1.7017 1.7072 1.7096 1.7139 1.7282 1.7323 1.7383 1.7478 1.7547 1.7613 1.7719 1.7875 1.7978 1.8107 1.8162 1.8217 1.8256 1.8312 1.8401 1.8533 1.8602 1.8893 1.8977 1.9033 1.9046 1.9209 1.9433 1.9899 2.0143 2.0194 2.0382 2.0542 2.1146 2.2902 2.3005 2.3402 2.3445 2.4882 2.5035 2.5248 2.5781 2.5887 2.7473 2.9710 3.5305 3.5587 3.7267 3.7493 3.7923 3.8390 4.0495 4.2025 4.7538 4.8103 4.9364 5.1015 5.1086 5.1361 5.2246 5.3711 5.4618 5.6061 5.7905 6.1302 6.2139 6.3223 6.6660 6.8458 6.8625 6.9034 7.0452 7.1581 7.2922 7.3456 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6410 -13.5518 -7.2845 -7.0893 -5.9616 -5.8095 -4.9192 -4.8401 -4.8346 -4.0261 -4.0173 -3.9676 -3.6677 -3.3412 -3.0173 -2.9363 -2.7182 -2.5493 -2.3404 -2.2787 -2.2728 -2.0362 -2.0158 -2.0141 -2.0078 -1.9652 -1.9350 -1.9151 -1.8745 -1.8660 -1.8446 -1.8342 -1.8026 -1.7644 -1.6249 -1.6212 -1.5986 -1.5830 -1.5597 -1.5578 -1.5352 -1.4798 -1.4748 -1.4587 -1.4503 -1.4478 -1.4235 -1.4089 -1.3910 -1.3876 -1.3765 -1.3558 -1.3283 -1.3267 -1.3201 -1.3156 -1.2719 -1.2407 -1.2347 -1.2143 -1.1615 -1.1606 -1.0310 -1.0289 -0.9967 -0.9916 -0.9752 -0.9117 -0.8982 -0.8660 -0.8540 -0.8401 -0.7953 -0.7809 -0.7744 -0.7519 -0.7203 -0.7073 -0.5911 -0.5748 -0.5612 -0.5591 -0.5539 -0.5496 -0.5342 -0.5144 -0.4770 -0.4586 -0.4501 -0.4480 -0.4434 -0.3868 -0.3692 -0.3685 -0.2647 -0.2382 -0.2324 -0.1751 -0.1545 -0.1452 -0.1334 -0.1016 -0.0951 -0.0901 -0.0785 -0.0696 -0.0601 -0.0358 -0.0234 -0.0038 0.0006 0.0070 0.0106 0.0116 0.0950 0.0983 0.1046 0.1180 0.1282 0.1484 0.1590 0.1663 0.1787 0.1817 0.1953 0.2021 0.2126 0.2139 0.2284 0.2493 0.2696 0.2801 0.2818 0.2946 0.3170 0.3376 0.3410 0.3505 0.3512 0.3671 0.4240 0.4530 0.4662 0.4811 0.4871 0.5080 0.5143 0.5397 0.5554 0.5718 0.5808 0.5827 0.5862 0.5904 0.6020 0.6131 0.6261 0.6692 0.7205 0.7399 0.7692 0.7784 0.7802 0.8043 0.8147 0.8149 0.8296 0.8397 0.8414 0.8448 0.8630 0.8934 0.9163 0.9216 0.9338 0.9601 0.9872 1.0016 1.0057 1.0102 1.0291 1.0826 1.0975 1.1041 1.1091 1.1112 1.1401 1.1769 1.1802 1.1866 1.2158 1.2301 1.2326 1.2367 1.2466 1.2539 1.2570 1.2613 1.2877 1.3015 1.3042 1.3474 1.3546 1.4072 1.4093 1.4198 1.4229 1.4309 1.4360 1.4629 1.4781 1.4834 1.4856 1.4902 1.4978 1.5174 1.5245 1.5352 1.5388 1.5554 1.5907 1.6145 1.6421 1.6535 1.6685 1.6744 1.7162 1.7347 1.7401 1.7519 1.7633 1.7772 1.7802 1.7825 1.7991 1.8067 1.8097 1.8136 1.8203 1.8238 1.8402 1.8618 1.8792 1.8800 1.8896 1.8936 1.8971 1.9001 1.9061 1.9094 1.9145 1.9168 1.9293 1.9312 1.9372 1.9594 1.9987 2.0034 2.0111 2.0492 2.4892 2.5624 2.6042 2.6100 2.7208 3.0402 3.2702 3.2855 3.7149 3.7175 3.9187 4.0332 4.0483 4.0741 4.3001 4.3164 4.3882 4.4319 4.4459 4.5694 4.5955 4.6164 5.2722 5.5404 5.6243 5.6483 5.6645 5.6807 5.7792 6.0214 6.0830 6.0907 6.1944 6.4073 6.5254 6.5896 6.5982 6.6878 6.9540 6.9587 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6316 -13.5461 -7.2768 -7.0821 -6.5809 -5.9719 -5.6033 -4.2720 -3.7037 -3.6994 -3.6964 -3.6867 -3.0059 -2.9212 -2.9199 -2.9086 -2.8211 -2.5270 -2.1033 -2.0925 -2.0754 -2.0661 -1.9727 -1.9259 -1.9245 -1.9176 -1.9075 -1.9064 -1.8956 -1.8631 -1.8615 -1.8540 -1.8531 -1.8125 -1.3889 -1.3719 -1.2401 -1.2043 -1.1877 -1.1753 -1.1750 -1.1643 -1.1643 -1.0626 -1.0592 -1.0553 -1.0108 -0.8719 -0.8692 -0.8653 -0.8530 -0.8298 -0.7903 -0.7890 -0.7627 -0.7183 -0.5761 -0.5600 -0.5581 -0.5328 -0.5090 -0.4325 -0.3431 -0.3392 -0.3355 -0.3281 -0.2593 -0.2553 -0.2478 -0.2442 -0.2284 -0.2247 -0.2225 -0.2106 -0.2049 -0.1951 -0.1604 -0.1531 -0.1479 -0.1182 -0.1045 -0.1029 -0.1021 -0.0698 -0.0379 -0.0377 -0.0376 -0.0362 0.0933 0.0969 0.0999 0.1195 0.1208 0.1318 0.1337 0.1362 0.1438 0.3006 0.3065 0.3287 0.3343 0.3739 0.4032 0.4142 0.4204 0.4521 0.4643 0.4712 0.4982 0.5128 0.5151 0.5209 0.5318 0.5435 0.6079 0.6314 0.6376 0.6448 0.6464 0.6562 0.6924 0.7382 0.7413 0.7442 0.7523 0.7616 0.7722 0.8003 0.8027 0.8137 0.8348 0.9130 0.9387 0.9479 0.9657 0.9693 0.9758 0.9801 0.9909 1.0762 1.0780 1.1514 1.1952 1.2769 1.2873 1.3031 1.3119 1.3234 1.3368 1.3375 1.3375 1.3386 1.3451 1.3572 1.3788 1.3827 1.3963 1.4032 1.4041 1.4164 1.4179 1.4356 1.4556 1.4957 1.5004 1.5045 1.5104 1.5192 1.5225 1.5301 1.5700 1.5845 1.5996 1.6192 1.6244 1.6274 1.6387 1.6425 1.6457 1.6509 1.6796 1.6988 1.7056 1.7069 1.7414 1.7434 1.7487 1.7640 1.7710 1.7771 1.7833 1.7946 1.8034 1.8278 1.8393 1.8446 1.8470 1.8506 1.9010 1.9087 1.9473 1.9596 1.9621 1.9849 1.9905 2.0481 2.0778 2.0889 2.0978 2.1067 2.1086 2.1140 2.1154 2.1200 2.1271 2.1320 2.1509 2.1897 2.1911 2.2027 2.2474 2.2786 2.3162 2.3945 2.4330 2.4358 2.4591 2.4869 2.4896 2.4937 2.5031 2.5113 2.5139 2.5201 2.5208 2.5304 2.5382 2.5461 2.5473 2.5730 2.5736 2.6271 2.6355 2.6427 2.6476 2.6510 2.6535 2.6601 2.7495 2.7694 2.7696 2.7784 2.7934 2.7983 2.8030 2.8062 2.8079 2.8193 2.9303 2.9794 2.9873 3.0150 3.0892 3.1143 3.1838 3.1941 3.2000 3.2201 3.4214 3.6619 3.6675 3.6764 3.7371 3.8952 3.9033 3.9080 3.9229 4.1685 4.1771 4.1967 4.2821 4.3896 5.0010 5.3444 5.3473 5.5567 5.5848 5.6255 5.8211 5.9852 6.4948 6.6841 6.7777 6.9570 6.9617 7.0395 7.0629 7.1332 7.2023 7.2024 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6316 -13.5462 -7.2788 -7.0808 -6.2310 -5.9519 -5.2801 -5.1936 -4.3161 -3.9614 -3.4299 -3.4291 -3.1100 -2.8261 -2.7415 -2.7221 -2.7205 -2.6236 -2.4278 -2.3359 -2.3271 -2.3010 -1.9410 -1.9390 -1.9165 -1.8895 -1.8692 -1.7741 -1.7149 -1.6763 -1.6711 -1.6673 -1.5179 -1.5005 -1.3481 -1.2294 -1.2225 -1.2110 -1.2038 -1.1856 -1.0990 -1.0749 -1.0678 -1.0639 -1.0478 -1.0418 -0.9983 -0.8749 -0.8638 -0.8137 -0.8016 -0.7850 -0.7756 -0.7714 -0.7594 -0.7486 -0.7475 -0.7022 -0.6970 -0.6828 -0.6704 -0.6601 -0.5984 -0.5344 -0.4919 -0.4683 -0.3755 -0.3508 -0.3464 -0.3315 -0.3156 -0.2804 -0.2735 -0.2561 -0.2380 -0.2286 -0.2208 -0.2198 -0.1860 -0.1141 -0.0086 0.0118 0.0185 0.0428 0.0484 0.0533 0.0656 0.0836 0.1216 0.1357 0.1373 0.1553 0.1720 0.1753 0.1808 0.1842 0.2719 0.2782 0.3031 0.3331 0.4201 0.4427 0.4569 0.4588 0.4688 0.4772 0.4911 0.4964 0.5110 0.5152 0.5298 0.5336 0.5697 0.5891 0.6237 0.6374 0.6413 0.6470 0.6931 0.6988 0.7294 0.7314 0.7347 0.7405 0.7678 0.7870 0.7937 0.8171 0.8212 0.8409 0.9135 0.9270 0.9347 0.9584 0.9664 0.9750 0.9861 1.0069 1.0767 1.0818 1.0839 1.1195 1.1255 1.1332 1.1405 1.1465 1.1628 1.1701 1.1819 1.1857 1.1969 1.2239 1.2389 1.2474 1.2572 1.3317 1.3354 1.3473 1.3537 1.3578 1.3787 1.4008 1.4040 1.4067 1.4161 1.4310 1.4944 1.4972 1.5106 1.5275 1.5421 1.5487 1.5660 1.5700 1.6011 1.6125 1.6356 1.6862 1.6978 1.7038 1.7068 1.7262 1.7535 1.7804 1.7952 1.8019 1.8207 1.8224 1.8398 1.8578 1.8648 1.8973 1.9144 1.9379 1.9497 1.9857 1.9892 1.9908 1.9986 2.0266 2.0483 2.0495 2.0612 2.0897 2.0956 2.1163 2.1189 2.1312 2.1588 2.1649 2.1812 2.1828 2.1897 2.1980 2.2012 2.2031 2.2227 2.2380 2.2827 2.2933 2.3317 2.3356 2.3410 2.3457 2.3609 2.3728 2.3798 2.3889 2.3968 2.4052 2.4102 2.4198 2.4273 2.4338 2.4482 2.4663 2.4964 2.4994 2.5132 2.5360 2.5532 2.5611 2.5637 2.5724 2.5770 2.5897 2.5945 2.6161 2.6185 2.6552 2.6590 2.6608 2.6833 2.7208 2.7714 2.8024 2.8090 2.8517 2.9002 2.9073 2.9191 2.9308 2.9362 3.0306 3.0447 3.0541 3.0985 3.1439 3.2534 3.4331 3.7914 3.8496 3.9673 4.0997 4.1135 4.1451 4.3141 4.5693 4.9354 5.0041 5.0550 5.3490 5.4213 5.4385 5.4469 5.5425 5.5889 5.8162 6.0130 6.2011 6.3221 6.3394 6.8327 6.8930 6.9132 7.0247 7.1541 7.2310 7.3375 7.3793 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6314 -13.5469 -7.2800 -7.0826 -5.9688 -5.8494 -4.9592 -4.8775 -4.8755 -4.0447 -4.0363 -3.9773 -3.6778 -3.2891 -2.9730 -2.8874 -2.5998 -2.3871 -2.2145 -2.1099 -2.1010 -1.7206 -1.7021 -1.6947 -1.6851 -1.6747 -1.6283 -1.6163 -1.6133 -1.5865 -1.5779 -1.5232 -1.5016 -1.4720 -1.2111 -1.2079 -1.2026 -1.1918 -1.1731 -1.1712 -1.0859 -1.0818 -1.0481 -1.0244 -1.0123 -1.0098 -0.9903 -0.9809 -0.9586 -0.9477 -0.9357 -0.9121 -0.8457 -0.8442 -0.8141 -0.7929 -0.7794 -0.7526 -0.7463 -0.6855 -0.6351 -0.6334 -0.6246 -0.5915 -0.5892 -0.5604 -0.5315 -0.5067 -0.4509 -0.4352 -0.3233 -0.3171 -0.2984 -0.2802 -0.2756 -0.2394 -0.2300 -0.2261 -0.1765 -0.1519 -0.1207 -0.0809 -0.0799 -0.0628 -0.0142 -0.0075 0.0677 0.0691 0.1345 0.1364 0.1595 0.1643 0.2086 0.2088 0.2915 0.3273 0.3585 0.3650 0.3676 0.3896 0.3992 0.4008 0.4233 0.4254 0.4426 0.5019 0.5075 0.5125 0.5202 0.5272 0.5392 0.5408 0.5461 0.5564 0.5824 0.6203 0.6370 0.7208 0.7405 0.7431 0.7523 0.7801 0.7909 0.7998 0.8130 0.8220 0.8357 0.8467 0.8573 0.8716 0.9117 0.9160 0.9470 0.9527 0.9538 0.9697 0.9786 0.9836 0.9854 0.9980 1.0300 1.0676 1.0979 1.1133 1.1247 1.1293 1.1378 1.1423 1.1501 1.1572 1.1586 1.1849 1.1908 1.2319 1.2410 1.2468 1.2488 1.2811 1.3571 1.3736 1.4017 1.4031 1.4344 1.4412 1.4469 1.4557 1.4585 1.4653 1.4858 1.4977 1.4994 1.5547 1.5622 1.5766 1.5811 1.5940 1.6132 1.6450 1.6522 1.6538 1.6574 1.6948 1.7151 1.7203 1.7367 1.7470 1.7487 1.8122 1.8516 1.8596 1.8631 1.8718 1.8838 1.9061 1.9099 1.9127 1.9248 1.9327 1.9387 1.9606 1.9654 2.0056 2.0284 2.0458 2.0476 2.0783 2.0882 2.0948 2.1242 2.1410 2.1450 2.1488 2.1572 2.1616 2.1787 2.1888 2.1975 2.2047 2.2239 2.2339 2.2527 2.2912 2.2927 2.3135 2.3630 2.3777 2.3943 2.4178 2.4420 2.4673 2.4712 2.4797 2.4922 2.4997 2.5060 2.5200 2.5237 2.5259 2.5299 2.5411 2.5620 2.6022 2.6127 2.6242 2.6310 2.6402 2.6484 2.6528 2.6581 2.6643 2.6696 2.6822 2.6882 2.7007 2.7087 2.7225 2.7336 2.7747 2.7853 2.7983 3.0122 3.0300 3.1345 3.1472 3.1537 3.4262 3.7136 3.7304 4.1569 4.1816 4.2123 4.3175 4.4286 4.4380 4.5843 4.6443 4.6538 4.6645 4.7011 4.8309 4.8591 4.8696 5.3426 5.6037 5.7793 5.8749 5.8991 5.9167 5.9570 6.1294 6.3112 6.3491 6.3534 6.4968 6.6327 6.6791 6.7940 6.8338 7.1172 7.1466 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6315 -13.5469 -7.2781 -7.0836 -6.2295 -5.9407 -5.2818 -5.1948 -4.3190 -3.9639 -3.4311 -3.4257 -3.1207 -2.8073 -2.7419 -2.7226 -2.7200 -2.6317 -2.4238 -2.3359 -2.3267 -2.2976 -1.9415 -1.9392 -1.9159 -1.8924 -1.8735 -1.7763 -1.7129 -1.6748 -1.6716 -1.6622 -1.5177 -1.5012 -1.3463 -1.2289 -1.2231 -1.2099 -1.2061 -1.1885 -1.0987 -1.0763 -1.0682 -1.0627 -1.0493 -1.0400 -0.9981 -0.8739 -0.8658 -0.8134 -0.8010 -0.7855 -0.7753 -0.7710 -0.7601 -0.7479 -0.7457 -0.7068 -0.6952 -0.6871 -0.6720 -0.6608 -0.6013 -0.5305 -0.4916 -0.4669 -0.3760 -0.3505 -0.3457 -0.3327 -0.3157 -0.2795 -0.2742 -0.2559 -0.2400 -0.2285 -0.2233 -0.2172 -0.1847 -0.1132 -0.0094 0.0134 0.0175 0.0415 0.0486 0.0535 0.0654 0.0849 0.1216 0.1355 0.1379 0.1550 0.1729 0.1756 0.1781 0.1833 0.2713 0.2784 0.3023 0.3323 0.4226 0.4426 0.4556 0.4588 0.4699 0.4752 0.4904 0.4986 0.5090 0.5146 0.5297 0.5323 0.5658 0.5914 0.6317 0.6358 0.6412 0.6462 0.6925 0.6992 0.7287 0.7318 0.7337 0.7415 0.7681 0.7858 0.7932 0.8147 0.8218 0.8431 0.9109 0.9273 0.9350 0.9585 0.9625 0.9770 0.9870 1.0069 1.0775 1.0802 1.0854 1.1156 1.1233 1.1342 1.1405 1.1440 1.1685 1.1724 1.1796 1.1860 1.1947 1.2285 1.2374 1.2518 1.2551 1.3317 1.3392 1.3486 1.3517 1.3591 1.3801 1.3975 1.4016 1.4059 1.4173 1.4284 1.4854 1.4958 1.5187 1.5280 1.5415 1.5491 1.5632 1.5777 1.6012 1.6129 1.6364 1.6845 1.6955 1.7024 1.7093 1.7240 1.7555 1.7778 1.7952 1.8001 1.8167 1.8254 1.8424 1.8590 1.8638 1.8966 1.9154 1.9370 1.9489 1.9797 1.9898 1.9906 1.9997 2.0250 2.0461 2.0515 2.0631 2.0905 2.0952 2.1157 2.1185 2.1300 2.1596 2.1658 2.1808 2.1842 2.1878 2.1981 2.2004 2.2036 2.2273 2.2400 2.2809 2.2971 2.3318 2.3328 2.3417 2.3466 2.3600 2.3728 2.3795 2.3864 2.3971 2.4018 2.4127 2.4227 2.4248 2.4334 2.4489 2.4668 2.4973 2.5000 2.5133 2.5353 2.5541 2.5598 2.5644 2.5718 2.5761 2.5894 2.5937 2.6163 2.6185 2.6555 2.6580 2.6627 2.6843 2.7208 2.7719 2.8029 2.8071 2.8517 2.8978 2.9092 2.9192 2.9289 2.9360 3.0237 3.0424 3.0536 3.1062 3.1471 3.2515 3.4351 3.7995 3.8408 3.9644 4.0756 4.1184 4.1493 4.3147 4.5755 4.9598 4.9967 5.0440 5.3464 5.3615 5.4357 5.4486 5.5499 5.6336 5.7643 6.0189 6.1962 6.3199 6.3365 6.8343 6.8714 6.9360 7.0031 7.1501 7.2519 7.3361 7.3933 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6314 -13.5468 -7.2798 -7.0826 -5.9675 -5.8509 -4.9606 -4.8781 -4.8737 -4.0428 -4.0355 -3.9781 -3.6803 -3.2912 -2.9654 -2.8872 -2.6087 -2.3849 -2.2140 -2.1086 -2.1020 -1.7186 -1.7017 -1.6921 -1.6848 -1.6755 -1.6316 -1.6170 -1.6123 -1.5854 -1.5791 -1.5243 -1.5016 -1.4722 -1.2123 -1.2051 -1.2024 -1.1912 -1.1735 -1.1719 -1.0861 -1.0764 -1.0479 -1.0280 -1.0129 -1.0083 -0.9870 -0.9810 -0.9552 -0.9502 -0.9368 -0.9137 -0.8459 -0.8453 -0.8143 -0.7951 -0.7797 -0.7545 -0.7458 -0.6863 -0.6388 -0.6328 -0.6262 -0.5943 -0.5893 -0.5579 -0.5200 -0.5075 -0.4546 -0.4354 -0.3251 -0.3205 -0.2979 -0.2778 -0.2764 -0.2370 -0.2303 -0.2204 -0.1767 -0.1508 -0.1187 -0.0833 -0.0812 -0.0623 -0.0185 -0.0101 0.0661 0.0705 0.1333 0.1375 0.1600 0.1622 0.2071 0.2074 0.2946 0.3244 0.3546 0.3651 0.3675 0.3906 0.3987 0.4030 0.4239 0.4297 0.4432 0.5001 0.5032 0.5067 0.5178 0.5307 0.5418 0.5451 0.5498 0.5550 0.5952 0.6056 0.6438 0.7215 0.7404 0.7442 0.7537 0.7886 0.7996 0.8055 0.8205 0.8240 0.8267 0.8319 0.8466 0.8727 0.9093 0.9248 0.9371 0.9487 0.9633 0.9688 0.9778 0.9855 0.9916 1.0063 1.0187 1.0582 1.0989 1.1128 1.1200 1.1274 1.1408 1.1416 1.1529 1.1572 1.1600 1.1900 1.1923 1.2262 1.2404 1.2468 1.2528 1.2798 1.3530 1.3777 1.3918 1.3947 1.4217 1.4501 1.4553 1.4581 1.4596 1.4644 1.4974 1.4984 1.5086 1.5473 1.5634 1.5718 1.5823 1.5957 1.6144 1.6418 1.6518 1.6541 1.6610 1.7064 1.7156 1.7215 1.7241 1.7417 1.7463 1.8057 1.8530 1.8577 1.8662 1.8712 1.8820 1.9031 1.9115 1.9142 1.9287 1.9308 1.9436 1.9610 1.9635 2.0074 2.0284 2.0452 2.0486 2.0857 2.0889 2.0991 2.1218 2.1395 2.1438 2.1486 2.1525 2.1583 2.1694 2.1948 2.2021 2.2058 2.2214 2.2330 2.2521 2.2901 2.2939 2.3146 2.3676 2.3773 2.3942 2.4146 2.4430 2.4650 2.4722 2.4802 2.4946 2.4981 2.5072 2.5209 2.5238 2.5263 2.5271 2.5392 2.5617 2.6064 2.6125 2.6231 2.6295 2.6374 2.6481 2.6522 2.6584 2.6671 2.6696 2.6793 2.6936 2.7012 2.7063 2.7199 2.7322 2.7782 2.7859 2.7918 3.0097 3.0336 3.1391 3.1459 3.1549 3.4137 3.7124 3.7278 4.1672 4.1728 4.2124 4.3548 4.4309 4.4410 4.5807 4.6344 4.6586 4.6762 4.6827 4.7927 4.8625 4.8717 5.3379 5.6733 5.7893 5.8870 5.8999 5.9128 5.9708 6.1350 6.2890 6.3457 6.3517 6.4728 6.5774 6.6814 6.7962 6.8074 7.1413 7.1517 the Fermi energy is 2.4557 ev ! total energy = -4875.92393449 Ry Harris-Foulkes estimate = -4875.92393449 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70450.61601888 Ry hartree contribution = 35764.68567915 Ry xc contribution = -2022.03167854 Ry ewald contribution = 31834.34273522 Ry Dispersion Correction = -2.24309949 Ry smearing contrib. (-TS) = -0.06155195 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell convergence has been achieved in 45 iterations negative rho (up, down): 6.423E-04 5.033E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004887 0.00043797 0.00786009 atom 2 type 1 force = -0.00040787 -0.00001749 0.00779362 atom 3 type 1 force = -0.00026142 0.00014996 0.00611887 atom 4 type 1 force = -0.00003380 0.00011270 0.00753935 atom 5 type 1 force = -0.00220327 0.00270323 -0.01322792 atom 6 type 1 force = -0.00263614 0.00276949 -0.01291465 atom 7 type 1 force = -0.00002169 -0.00086957 -0.00013489 atom 8 type 1 force = 0.00024153 -0.00058761 -0.00085503 atom 9 type 1 force = 0.00041570 -0.00107569 0.00032822 atom 10 type 1 force = 0.00120333 0.00109345 0.00093449 atom 11 type 1 force = 0.00128731 -0.00161604 0.00081847 atom 12 type 1 force = 0.00150704 -0.00080440 -0.00184987 atom 13 type 1 force = -0.00007363 -0.00027271 0.00785518 atom 14 type 1 force = 0.00021749 0.00003039 0.00782207 atom 15 type 1 force = -0.00018564 0.00003088 0.00636225 atom 16 type 1 force = -0.00004783 0.00007084 0.00631262 atom 17 type 1 force = -0.00256399 0.00206553 -0.01266375 atom 18 type 1 force = -0.00186785 0.00270351 -0.01252069 atom 19 type 1 force = 0.00066117 -0.00102855 0.00101205 atom 20 type 1 force = -0.00007061 0.00120337 0.00043327 atom 21 type 1 force = 0.00084229 -0.00177913 -0.00093429 atom 22 type 1 force = 0.00236229 0.00013684 -0.00017366 atom 23 type 1 force = 0.00190240 -0.00114676 0.00135511 atom 24 type 1 force = 0.00093946 -0.00102199 0.00018901 atom 25 type 1 force = -0.00003731 -0.00018899 0.00781642 atom 26 type 1 force = 0.00037355 0.00001850 0.00782754 atom 27 type 1 force = 0.00003729 0.00023228 0.00620841 atom 28 type 1 force = -0.00009371 0.00017023 0.00638014 atom 29 type 1 force = -0.00252666 0.00217802 -0.01230221 atom 30 type 1 force = -0.00239849 0.00325599 -0.01322301 atom 31 type 1 force = 0.00106242 -0.00069444 0.00006221 atom 32 type 1 force = 0.00118272 0.00060699 0.00025011 atom 33 type 1 force = 0.00041720 -0.00040771 -0.00094224 atom 34 type 1 force = 0.00073459 -0.00015727 -0.00055028 atom 35 type 1 force = 0.00149368 -0.00316808 0.00243090 atom 36 type 1 force = 0.00265320 -0.00082201 0.00041245 atom 37 type 1 force = -0.00003451 0.00031051 0.00776876 atom 38 type 1 force = -0.00024737 0.00002345 0.00780008 atom 39 type 1 force = -0.00004536 0.00001063 0.00632590 atom 40 type 1 force = -0.00016582 0.00004995 0.00637934 atom 41 type 1 force = -0.00231814 0.00274267 -0.01271938 atom 42 type 1 force = -0.00278110 0.00258531 -0.01244895 atom 43 type 1 force = 0.00044953 -0.00157233 0.00022980 atom 44 type 1 force = 0.00018684 0.00049948 0.00099518 atom 45 type 1 force = 0.00116069 -0.00024149 -0.00116540 atom 46 type 1 force = 0.00058676 -0.00109831 -0.00170400 atom 47 type 1 force = -0.00006493 0.00004118 0.00001161 atom 48 type 1 force = 0.00006322 0.00075412 -0.00028960 atom 49 type 2 force = 0.00079732 -0.00266369 -0.00149855 atom 50 type 2 force = 0.00301265 0.00131966 -0.00174846 atom 51 type 3 force = -0.00117654 -0.00050886 -0.00062173 atom 52 type 3 force = 0.00110426 -0.00270959 -0.00356163 atom 53 type 3 force = -0.00223322 -0.00219127 -0.00218647 atom 54 type 3 force = -0.00235018 -0.00166314 -0.00339689 Total force = 0.012901 Total SCF correction = 0.000077 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.423E-04 5.033E-04 total stress (Ry/bohr**3) (kbar) P= -29.35 -0.00025572 0.00000063 0.00001435 -37.62 0.09 2.11 0.00000063 -0.00025671 -0.00002323 0.09 -37.76 -3.42 0.00001435 -0.00002323 -0.00008611 2.11 -3.42 -12.67 number of scf cycles = 41 number of bfgs steps = 40 energy old = -4875.9237200105 Ry energy new = -4875.9239344872 Ry CASE: energy _new < energy _old new trust radius = 0.0296153592 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.745731310 3.539329809 5.211899623 Ni 3.499738707 1.785080734 5.215450519 Ni 3.477250286 3.544444803 6.939426453 Ni 1.743373751 1.801563718 6.943757577 Ni 1.688205887 3.596256114 8.593634829 Ni 3.454169807 1.825018649 8.789045345 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.745154805 7.063156210 5.213440871 Ni 3.499975216 5.300405495 5.214335811 Ni 3.479230386 7.109077100 6.957432436 Ni 1.729038397 5.324654387 6.914006018 Ni 1.694328188 7.077062825 8.609226346 Ni 3.475300100 5.330008285 8.605316499 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.253581694 3.540593896 5.216092925 Ni 7.012813971 1.779822191 5.212257329 Ni 7.006279068 3.550089508 6.905784837 Ni 5.217961290 1.800407285 6.946775525 Ni 5.258320411 3.602606325 8.563043157 Ni 6.981992716 1.818395907 8.611587486 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.252054522 7.065425040 5.214532798 Ni 7.014424348 5.300710194 5.209060993 Ni 6.996710217 7.083352235 6.923073910 Ni 5.232868679 5.333897016 6.912571854 Ni 5.247250330 7.072898553 8.612241148 Ni 6.989955520 5.325427583 8.596080139 N 3.625751326 2.125966827 10.806579182 N 2.595191241 2.932543066 11.446538991 H 4.512601561 2.635859365 10.912046256 H 3.734951920 1.213971769 11.267871981 H 2.662272407 2.818837018 12.466207376 H 1.697582689 2.551108845 11.128885796 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001068 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001067 negative rho (up, down): 6.419E-04 5.074E-04 total cpu time spent up to now is 22635.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.65E-08, avg # of iterations = 1.0 negative rho (up, down): 6.537E-04 4.981E-04 total cpu time spent up to now is 22663.4 secs total energy = -4875.92409484 Ry Harris-Foulkes estimate = -4875.92419149 Ry estimated scf accuracy < 0.00037946 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 2.1 negative rho (up, down): 6.554E-04 4.990E-04 total cpu time spent up to now is 22671.6 secs total energy = -4875.92304811 Ry Harris-Foulkes estimate = -4875.92524312 Ry estimated scf accuracy < 0.20048864 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 1.6 negative rho (up, down): 6.582E-04 5.003E-04 total cpu time spent up to now is 22679.1 secs total energy = -4875.92391330 Ry Harris-Foulkes estimate = -4875.92442287 Ry estimated scf accuracy < 0.03664505 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 1.5 negative rho (up, down): 6.607E-04 5.018E-04 total cpu time spent up to now is 22686.5 secs total energy = -4875.92413520 Ry Harris-Foulkes estimate = -4875.92421826 Ry estimated scf accuracy < 0.00287719 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 1.0 negative rho (up, down): 6.578E-04 5.013E-04 total cpu time spent up to now is 22693.8 secs total energy = -4875.92417424 Ry Harris-Foulkes estimate = -4875.92418327 Ry estimated scf accuracy < 0.00013934 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 1.0 negative rho (up, down): 6.458E-04 5.004E-04 total cpu time spent up to now is 22700.9 secs total energy = -4875.92417262 Ry Harris-Foulkes estimate = -4875.92419218 Ry estimated scf accuracy < 0.00037496 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 2.0 negative rho (up, down): 6.448E-04 5.008E-04 total cpu time spent up to now is 22708.8 secs total energy = -4875.92418009 Ry Harris-Foulkes estimate = -4875.92419166 Ry estimated scf accuracy < 0.00020308 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 1.0 negative rho (up, down): 6.442E-04 5.010E-04 total cpu time spent up to now is 22716.0 secs total energy = -4875.92418623 Ry Harris-Foulkes estimate = -4875.92418741 Ry estimated scf accuracy < 0.00001947 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 1.0 negative rho (up, down): 6.429E-04 5.020E-04 total cpu time spent up to now is 22723.1 secs total energy = -4875.92418658 Ry Harris-Foulkes estimate = -4875.92418883 Ry estimated scf accuracy < 0.00004999 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 1.0 negative rho (up, down): 6.431E-04 5.017E-04 total cpu time spent up to now is 22730.5 secs total energy = -4875.92418738 Ry Harris-Foulkes estimate = -4875.92418874 Ry estimated scf accuracy < 0.00001967 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 1.0 negative rho (up, down): 6.426E-04 5.020E-04 total cpu time spent up to now is 22737.6 secs total energy = -4875.92418818 Ry Harris-Foulkes estimate = -4875.92418837 Ry estimated scf accuracy < 0.00000416 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 2.0 negative rho (up, down): 6.426E-04 5.020E-04 total cpu time spent up to now is 22745.5 secs total energy = -4875.92418759 Ry Harris-Foulkes estimate = -4875.92418891 Ry estimated scf accuracy < 0.00006631 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.0 negative rho (up, down): 6.425E-04 5.021E-04 total cpu time spent up to now is 22752.7 secs total energy = -4875.92418717 Ry Harris-Foulkes estimate = -4875.92418953 Ry estimated scf accuracy < 0.00023445 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 2.0 negative rho (up, down): 6.419E-04 5.027E-04 total cpu time spent up to now is 22760.5 secs total energy = -4875.92418809 Ry Harris-Foulkes estimate = -4875.92418885 Ry estimated scf accuracy < 0.00003291 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.029E-04 total cpu time spent up to now is 22767.7 secs total energy = -4875.92418852 Ry Harris-Foulkes estimate = -4875.92418869 Ry estimated scf accuracy < 0.00000478 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.029E-04 total cpu time spent up to now is 22774.9 secs total energy = -4875.92418858 Ry Harris-Foulkes estimate = -4875.92418870 Ry estimated scf accuracy < 0.00000186 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.029E-04 total cpu time spent up to now is 22782.1 secs total energy = -4875.92418858 Ry Harris-Foulkes estimate = -4875.92418868 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.030E-04 total cpu time spent up to now is 22789.2 secs total energy = -4875.92418862 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 1.1 negative rho (up, down): 6.415E-04 5.030E-04 total cpu time spent up to now is 22796.3 secs total energy = -4875.92418862 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 2.0 negative rho (up, down): 6.415E-04 5.030E-04 total cpu time spent up to now is 22804.3 secs total energy = -4875.92418863 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.415E-04 5.030E-04 total cpu time spent up to now is 22811.4 secs total energy = -4875.92418864 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.030E-04 total cpu time spent up to now is 22818.5 secs total energy = -4875.92418864 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.030E-04 total cpu time spent up to now is 22825.7 secs total energy = -4875.92418864 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.029E-04 total cpu time spent up to now is 22832.9 secs total energy = -4875.92418864 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.029E-04 total cpu time spent up to now is 22840.1 secs total energy = -4875.92418864 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.029E-04 total cpu time spent up to now is 22847.4 secs total energy = -4875.92418864 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.029E-04 total cpu time spent up to now is 22854.5 secs total energy = -4875.92418864 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.89E-12, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.029E-04 total cpu time spent up to now is 22861.6 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.89E-12, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.029E-04 total cpu time spent up to now is 22868.7 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.416E-04 5.029E-04 total cpu time spent up to now is 22875.8 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.029E-04 total cpu time spent up to now is 22882.9 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.029E-04 total cpu time spent up to now is 22890.1 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.029E-04 total cpu time spent up to now is 22897.3 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.029E-04 total cpu time spent up to now is 22904.4 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22911.6 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.029E-04 total cpu time spent up to now is 22918.9 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22926.0 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22933.2 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 7.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-12, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22940.4 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22947.5 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22954.7 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22962.0 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22969.2 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22976.3 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22983.5 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22990.6 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 22997.7 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23004.9 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23012.0 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 6.1E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23019.1 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23026.4 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 6.4E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23033.5 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 5.1E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23040.7 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23047.8 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 6.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23055.0 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 7.3E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23062.2 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23069.4 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23076.6 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 8.6E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23083.8 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 5.8E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23091.0 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 5.0E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23098.2 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 3.4E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23105.4 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 3.1E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23112.5 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 7.2E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23119.6 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23126.8 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 4.3E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 total cpu time spent up to now is 23133.9 secs total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 4.5E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 5.028E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7156 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6514 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6538 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6147 constr: 0.0000 atom: 6 charge: 7.3418 magn: 0.6202 constr: 0.0000 atom: 7 charge: 7.3309 magn: 0.6077 constr: 0.0000 atom: 8 charge: 7.3322 magn: 0.6195 constr: 0.0000 atom: 9 charge: 7.2831 magn: 0.6361 constr: 0.0000 atom: 10 charge: 7.2879 magn: 0.6285 constr: 0.0000 atom: 11 charge: 7.0428 magn: 0.6801 constr: 0.0000 atom: 12 charge: 7.1868 magn: 0.5819 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6510 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6451 constr: 0.0000 atom: 17 charge: 7.3418 magn: 0.6181 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6088 constr: 0.0000 atom: 19 charge: 7.3305 magn: 0.6117 constr: 0.0000 atom: 20 charge: 7.3304 magn: 0.6179 constr: 0.0000 atom: 21 charge: 7.3032 magn: 0.6306 constr: 0.0000 atom: 22 charge: 7.2696 magn: 0.6256 constr: 0.0000 atom: 23 charge: 7.2548 magn: 0.7022 constr: 0.0000 atom: 24 charge: 7.2485 magn: 0.6896 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7200 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6515 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6453 constr: 0.0000 atom: 29 charge: 7.3418 magn: 0.6126 constr: 0.0000 atom: 30 charge: 7.3417 magn: 0.6218 constr: 0.0000 atom: 31 charge: 7.3325 magn: 0.6074 constr: 0.0000 atom: 32 charge: 7.3303 magn: 0.6198 constr: 0.0000 atom: 33 charge: 7.2871 magn: 0.6311 constr: 0.0000 atom: 34 charge: 7.3132 magn: 0.6371 constr: 0.0000 atom: 35 charge: 7.2465 magn: 0.6813 constr: 0.0000 atom: 36 charge: 7.2864 magn: 0.6821 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7181 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7186 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6507 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6445 constr: 0.0000 atom: 41 charge: 7.3418 magn: 0.6130 constr: 0.0000 atom: 42 charge: 7.3418 magn: 0.6118 constr: 0.0000 atom: 43 charge: 7.3320 magn: 0.6091 constr: 0.0000 atom: 44 charge: 7.3297 magn: 0.6202 constr: 0.0000 atom: 45 charge: 7.3046 magn: 0.6323 constr: 0.0000 atom: 46 charge: 7.2972 magn: 0.6313 constr: 0.0000 atom: 47 charge: 7.2620 magn: 0.7003 constr: 0.0000 atom: 48 charge: 7.2629 magn: 0.7014 constr: 0.0000 atom: 49 charge: 0.1978 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.2591 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0135 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0679 magn: 0.0001 constr: 0.0000 atom: 53 charge: 0.0811 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6496 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 23141.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6443 -13.5564 -7.2963 -7.0842 -6.5312 -5.9618 -5.5586 -4.2387 -3.6981 -3.6921 -3.6880 -3.6789 -3.0434 -2.9433 -2.9411 -2.9303 -2.8643 -2.6296 -2.4422 -2.4321 -2.4226 -2.4149 -2.2473 -2.2184 -2.2174 -2.1652 -2.1650 -2.1624 -2.1211 -2.1209 -2.0338 -2.0326 -2.0271 -1.9560 -1.7789 -1.7695 -1.7559 -1.7211 -1.7209 -1.5414 -1.5045 -1.4973 -1.4971 -1.4270 -1.3767 -1.3737 -1.3685 -1.3554 -1.3544 -1.3417 -1.2399 -1.2369 -1.2233 -1.2215 -1.2069 -1.1959 -1.0319 -0.9418 -0.9409 -0.9330 -0.9306 -0.9268 -0.9237 -0.9213 -0.9193 -0.7965 -0.7930 -0.7909 -0.7850 -0.7843 -0.7796 -0.7723 -0.7686 -0.7627 -0.7605 -0.7047 -0.7018 -0.6983 -0.6977 -0.6824 -0.6780 -0.6759 -0.6378 -0.5889 -0.5888 -0.5872 -0.5848 -0.5797 -0.5029 -0.4158 -0.4101 -0.4087 -0.3858 -0.3603 -0.3510 -0.3492 -0.3386 -0.2300 -0.2208 -0.2183 -0.2075 -0.1965 -0.1624 -0.1480 -0.1462 -0.1364 -0.0781 -0.0722 -0.0706 -0.0652 -0.0594 -0.0545 -0.0464 -0.0367 0.0046 0.0206 0.0336 0.0422 0.0549 0.0645 0.0750 0.0843 0.0981 0.1551 0.1658 0.1752 0.1764 0.1869 0.1954 0.2010 0.2239 0.3194 0.3261 0.3297 0.3539 0.3662 0.3683 0.4968 0.5195 0.5219 0.5376 0.5506 0.5956 0.6217 0.6223 0.6227 0.6229 0.6531 0.6643 0.6772 0.6858 0.6906 0.7064 0.7102 0.7180 0.7202 0.7309 0.7547 0.7897 0.8008 0.8200 0.8349 0.8367 0.8481 0.8706 0.9014 0.9040 0.9080 0.9139 0.9269 0.9333 0.9360 0.9387 0.9401 0.9747 0.9827 0.9999 1.0122 1.0222 1.0289 1.0295 1.0353 1.0417 1.0491 1.0903 1.1134 1.1160 1.1233 1.1403 1.1432 1.1540 1.1553 1.1638 1.1919 1.1943 1.1967 1.2045 1.2559 1.2977 1.3043 1.3092 1.3452 1.3505 1.3641 1.3653 1.3687 1.3698 1.3750 1.3798 1.3816 1.3893 1.4801 1.5269 1.5327 1.5354 1.5489 1.5625 1.5675 1.5730 1.5863 1.6239 1.6407 1.6754 1.6790 1.7045 1.7121 1.7141 1.7182 1.7298 1.7353 1.7393 1.7703 1.7716 1.7881 1.8003 1.8038 1.8599 1.8685 1.8707 1.8798 1.8823 1.8862 1.8920 1.8937 1.8979 1.9067 1.9187 1.9881 1.9890 2.0025 2.0085 2.0109 2.0131 2.0178 2.0201 2.0415 2.0437 2.0791 2.2752 2.2779 2.6106 2.6212 2.6277 2.6353 2.6640 2.6866 2.7184 2.7601 3.2268 3.2513 3.2610 3.2745 3.3502 3.4043 3.4236 3.4324 3.4392 3.7372 3.7469 3.7676 3.9357 4.3449 4.9997 5.3101 5.3193 5.3232 5.3405 5.3793 5.6033 5.9802 6.5166 6.5821 6.6905 6.8742 6.8743 6.9653 6.9744 7.0048 7.0049 7.0705 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6443 -13.5565 -7.2982 -7.0831 -6.1834 -5.9430 -5.2349 -5.1503 -4.2831 -3.9346 -3.4388 -3.4378 -3.1199 -2.8923 -2.8176 -2.8028 -2.7991 -2.7027 -2.5541 -2.5454 -2.5036 -2.4679 -2.2612 -2.2501 -2.2017 -2.1238 -2.0988 -2.0396 -2.0365 -1.9388 -1.9169 -1.9058 -1.8919 -1.8544 -1.7132 -1.6618 -1.6397 -1.6182 -1.6073 -1.5841 -1.5685 -1.5626 -1.5437 -1.4572 -1.4351 -1.3708 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1.0733 1.0877 1.1103 1.1350 1.1506 1.1565 1.1785 1.1809 1.2032 1.2412 1.2494 1.2710 1.2786 1.2912 1.3017 1.3138 1.3163 1.3277 1.3411 1.3451 1.3519 1.3707 1.3840 1.4068 1.4106 1.4148 1.4258 1.4292 1.4367 1.4523 1.5058 1.5110 1.5224 1.5269 1.5368 1.5429 1.5481 1.5528 1.5810 1.6014 1.6029 1.6294 1.6333 1.6367 1.6426 1.6752 1.6937 1.7016 1.7075 1.7113 1.7126 1.7276 1.7321 1.7377 1.7490 1.7549 1.7611 1.7694 1.7892 1.7977 1.8102 1.8153 1.8218 1.8252 1.8323 1.8398 1.8569 1.8602 1.8883 1.8955 1.9034 1.9045 1.9221 1.9424 1.9884 2.0135 2.0217 2.0372 2.0538 2.1147 2.2917 2.2982 2.3400 2.3451 2.4926 2.5008 2.5402 2.5721 2.5815 2.7477 2.9692 3.5211 3.5686 3.7226 3.7535 3.7950 3.8592 4.0509 4.1903 4.7386 4.8248 4.9277 5.1003 5.1101 5.1369 5.2945 5.3628 5.4263 5.6467 5.7762 6.1470 6.2130 6.3315 6.6781 6.8143 6.8560 6.9542 7.0356 7.1314 7.2764 7.3610 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6442 -13.5571 -7.2994 -7.0848 -5.9563 -5.8085 -4.9185 -4.8403 -4.8379 -4.0283 -4.0191 -3.9678 -3.6653 -3.3399 -3.0249 -2.9369 -2.7083 -2.5529 -2.3407 -2.2816 -2.2730 -2.0414 -2.0165 -2.0153 -2.0047 -1.9655 -1.9375 -1.9146 -1.8760 -1.8653 -1.8476 -1.8338 -1.8027 -1.7644 -1.6259 -1.6225 -1.5985 -1.5896 -1.5583 -1.5573 -1.5366 -1.4795 -1.4722 -1.4640 -1.4529 -1.4471 -1.4231 -1.4099 -1.3907 -1.3858 -1.3767 -1.3594 -1.3284 -1.3266 -1.3207 -1.3157 -1.2723 -1.2397 -1.2349 -1.2134 -1.1625 -1.1593 -1.0305 -1.0293 -0.9973 -0.9924 -0.9743 -0.9095 -0.9019 -0.8640 -0.8539 -0.8412 -0.7931 -0.7834 -0.7752 -0.7518 -0.7210 -0.7106 -0.5982 -0.5762 -0.5608 -0.5596 -0.5564 -0.5496 -0.5345 -0.5092 -0.4753 -0.4610 -0.4491 -0.4476 -0.4423 -0.3883 -0.3684 -0.3679 -0.2687 -0.2356 -0.2334 -0.1768 -0.1533 -0.1430 -0.1334 -0.1029 -0.0959 -0.0945 -0.0749 -0.0660 -0.0584 -0.0399 -0.0216 -0.0040 -0.0002 0.0051 0.0067 0.0122 0.0825 0.0876 0.1165 0.1215 0.1314 0.1427 0.1519 0.1552 0.1722 0.1808 0.1878 0.2085 0.2141 0.2321 0.2369 0.2539 0.2715 0.2812 0.2877 0.2976 0.3009 0.3356 0.3419 0.3461 0.3508 0.3623 0.4264 0.4505 0.4682 0.4822 0.4886 0.5100 0.5120 0.5374 0.5538 0.5641 0.5798 0.5802 0.5870 0.5913 0.6013 0.6158 0.6319 0.6737 0.7251 0.7345 0.7811 0.7823 0.7887 0.8037 0.8134 0.8188 0.8243 0.8286 0.8355 0.8446 0.8475 0.8890 0.9147 0.9251 0.9427 0.9530 0.9872 1.0024 1.0098 1.0111 1.0215 1.0850 1.0898 1.0936 1.1110 1.1286 1.1436 1.1746 1.1834 1.1848 1.2204 1.2296 1.2314 1.2353 1.2486 1.2548 1.2561 1.2595 1.2863 1.3034 1.3071 1.3457 1.3564 1.4056 1.4073 1.4206 1.4228 1.4286 1.4312 1.4627 1.4714 1.4837 1.4861 1.4890 1.5052 1.5167 1.5239 1.5350 1.5499 1.5549 1.5913 1.6121 1.6377 1.6522 1.6666 1.6722 1.7163 1.7361 1.7414 1.7550 1.7639 1.7773 1.7783 1.7816 1.7984 1.8072 1.8090 1.8139 1.8200 1.8255 1.8410 1.8612 1.8780 1.8792 1.8894 1.8949 1.8974 1.8993 1.9080 1.9108 1.9142 1.9185 1.9276 1.9302 1.9348 1.9629 1.9958 2.0009 2.0118 2.0555 2.4931 2.5580 2.6078 2.6095 2.7132 3.0540 3.2713 3.2880 3.7056 3.7241 3.9192 4.0262 4.0375 4.0515 4.3004 4.3248 4.3991 4.4134 4.4494 4.5919 4.5967 4.6396 5.2769 5.4720 5.6237 5.6416 5.6604 5.6804 5.7552 6.0270 6.0826 6.0835 6.2274 6.4608 6.5116 6.5862 6.6347 6.6900 6.9344 6.9672 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6442 -13.5571 -7.2977 -7.0857 -6.1816 -5.9328 -5.2365 -5.1514 -4.2859 -3.9371 -3.4391 -3.4353 -3.1305 -2.8755 -2.8179 -2.8033 -2.7980 -2.7085 -2.5537 -2.5452 -2.5039 -2.4613 -2.2613 -2.2506 -2.2001 -2.1236 -2.1030 -2.0423 -2.0368 -1.9395 -1.9165 -1.9057 -1.8924 -1.8490 -1.7111 -1.6622 -1.6399 -1.6179 -1.6076 -1.5829 -1.5730 -1.5626 -1.5429 -1.4562 -1.4384 -1.3718 -1.3364 -1.3344 -1.3276 -1.3228 -1.3077 -1.2862 -1.2727 -1.2331 -1.2231 -1.2106 -1.1821 -1.1700 -1.1524 -1.1383 -1.1308 -1.1211 -1.0698 -1.0541 -1.0417 -0.9643 -0.8834 -0.8729 -0.8071 -0.8021 -0.7704 -0.7583 -0.7545 -0.7497 -0.7425 -0.7395 -0.7336 -0.7244 -0.6799 -0.5909 -0.5688 -0.5433 -0.5280 -0.5199 -0.4956 -0.4755 -0.4523 -0.4476 -0.3952 -0.3853 -0.3589 -0.3539 -0.3527 -0.3464 -0.3225 -0.3152 -0.3017 -0.2813 -0.2509 -0.2116 -0.2049 -0.1445 -0.1016 -0.0949 -0.0782 -0.0734 -0.0719 -0.0623 -0.0588 -0.0483 -0.0313 -0.0223 0.0005 0.0163 0.0557 0.0659 0.0766 0.0968 0.1017 0.1145 0.1460 0.1527 0.1584 0.1645 0.1688 0.1724 0.2027 0.2151 0.2596 0.2745 0.2909 0.2964 0.3002 0.3067 0.3151 0.3248 0.3490 0.3588 0.3723 0.4569 0.4673 0.4851 0.4944 0.5134 0.5159 0.5227 0.5315 0.5350 0.5390 0.5599 0.5671 0.5699 0.6017 0.6101 0.6656 0.7247 0.7393 0.7479 0.7547 0.7613 0.7755 0.7777 0.7864 0.7881 0.7950 0.8049 0.8081 0.8348 0.9139 0.9283 0.9350 0.9392 0.9712 0.9823 0.9871 1.0072 1.0487 1.0615 1.0700 1.0733 1.0879 1.1097 1.1348 1.1530 1.1569 1.1705 1.1846 1.2012 1.2420 1.2501 1.2710 1.2803 1.2909 1.3000 1.3146 1.3177 1.3284 1.3394 1.3454 1.3531 1.3638 1.3836 1.4063 1.4111 1.4150 1.4244 1.4294 1.4385 1.4524 1.5051 1.5112 1.5206 1.5276 1.5361 1.5430 1.5470 1.5524 1.5843 1.6015 1.6085 1.6284 1.6329 1.6370 1.6414 1.6749 1.6933 1.7016 1.7069 1.7097 1.7136 1.7281 1.7321 1.7381 1.7479 1.7546 1.7612 1.7719 1.7875 1.7977 1.8106 1.8161 1.8217 1.8256 1.8311 1.8398 1.8531 1.8602 1.8893 1.8976 1.9032 1.9044 1.9207 1.9430 1.9896 2.0146 2.0197 2.0381 2.0539 2.1146 2.2901 2.3004 2.3400 2.3443 2.4884 2.5036 2.5250 2.5782 2.5888 2.7472 2.9708 3.5304 3.5584 3.7266 3.7494 3.7918 3.8388 4.0499 4.2024 4.7535 4.8103 4.9372 5.1012 5.1081 5.1360 5.2250 5.3717 5.4622 5.6068 5.7902 6.1305 6.2131 6.3226 6.6670 6.8464 6.8624 6.9045 7.0458 7.1580 7.2926 7.3457 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6441 -13.5571 -7.2993 -7.0847 -5.9553 -5.8098 -4.9198 -4.8414 -4.8355 -4.0267 -4.0179 -3.9688 -3.6678 -3.3419 -3.0173 -2.9364 -2.7184 -2.5498 -2.3408 -2.2797 -2.2740 -2.0374 -2.0168 -2.0153 -2.0086 -1.9655 -1.9354 -1.9158 -1.8754 -1.8665 -1.8453 -1.8351 -1.8028 -1.7646 -1.6256 -1.6220 -1.5994 -1.5838 -1.5604 -1.5582 -1.5362 -1.4804 -1.4750 -1.4593 -1.4510 -1.4484 -1.4241 -1.4098 -1.3912 -1.3879 -1.3769 -1.3566 -1.3285 -1.3268 -1.3209 -1.3162 -1.2723 -1.2416 -1.2353 -1.2147 -1.1620 -1.1609 -1.0316 -1.0291 -0.9973 -0.9914 -0.9752 -0.9118 -0.8989 -0.8656 -0.8536 -0.8406 -0.7956 -0.7811 -0.7740 -0.7520 -0.7202 -0.7078 -0.5949 -0.5753 -0.5608 -0.5589 -0.5546 -0.5498 -0.5344 -0.5162 -0.4770 -0.4592 -0.4510 -0.4489 -0.4443 -0.3873 -0.3695 -0.3688 -0.2650 -0.2386 -0.2328 -0.1762 -0.1558 -0.1457 -0.1334 -0.1023 -0.0950 -0.0907 -0.0787 -0.0693 -0.0597 -0.0364 -0.0240 -0.0042 0.0002 0.0068 0.0103 0.0112 0.0947 0.0984 0.1043 0.1180 0.1275 0.1483 0.1586 0.1659 0.1777 0.1819 0.1947 0.2019 0.2122 0.2136 0.2283 0.2494 0.2695 0.2801 0.2816 0.2950 0.3162 0.3368 0.3407 0.3501 0.3509 0.3669 0.4238 0.4529 0.4660 0.4807 0.4870 0.5081 0.5140 0.5394 0.5557 0.5715 0.5806 0.5824 0.5858 0.5900 0.6017 0.6132 0.6257 0.6690 0.7205 0.7394 0.7696 0.7786 0.7803 0.8043 0.8145 0.8148 0.8289 0.8394 0.8410 0.8449 0.8628 0.8934 0.9161 0.9212 0.9335 0.9598 0.9878 1.0020 1.0056 1.0100 1.0290 1.0823 1.0972 1.1041 1.1089 1.1112 1.1402 1.1767 1.1804 1.1868 1.2154 1.2298 1.2326 1.2364 1.2465 1.2540 1.2571 1.2612 1.2877 1.3015 1.3041 1.3471 1.3546 1.4071 1.4091 1.4198 1.4229 1.4310 1.4356 1.4626 1.4778 1.4834 1.4853 1.4899 1.4974 1.5172 1.5240 1.5351 1.5386 1.5552 1.5905 1.6142 1.6419 1.6533 1.6682 1.6742 1.7162 1.7347 1.7400 1.7517 1.7633 1.7772 1.7801 1.7823 1.7991 1.8066 1.8093 1.8135 1.8202 1.8238 1.8402 1.8616 1.8789 1.8799 1.8894 1.8934 1.8971 1.9000 1.9061 1.9095 1.9145 1.9168 1.9292 1.9314 1.9373 1.9595 1.9989 2.0033 2.0109 2.0497 2.4893 2.5627 2.6039 2.6098 2.7205 3.0405 3.2703 3.2851 3.7145 3.7172 3.9187 4.0330 4.0483 4.0742 4.3005 4.3168 4.3885 4.4318 4.4460 4.5693 4.5949 4.6157 5.2734 5.5402 5.6246 5.6479 5.6642 5.6809 5.7805 6.0218 6.0825 6.0903 6.1945 6.4072 6.5264 6.5894 6.5986 6.6885 6.9544 6.9589 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6347 -13.5514 -7.2916 -7.0776 -6.5818 -5.9653 -5.6037 -4.2719 -3.7045 -3.7009 -3.6970 -3.6882 -3.0062 -2.9222 -2.9201 -2.9096 -2.8213 -2.5275 -2.1045 -2.0940 -2.0764 -2.0675 -1.9734 -1.9261 -1.9242 -1.9179 -1.9083 -1.9074 -1.8959 -1.8642 -1.8628 -1.8544 -1.8535 -1.8128 -1.3895 -1.3726 -1.2405 -1.2050 -1.1877 -1.1763 -1.1759 -1.1646 -1.1646 -1.0632 -1.0597 -1.0565 -1.0116 -0.8726 -0.8699 -0.8659 -0.8541 -0.8306 -0.7909 -0.7896 -0.7625 -0.7184 -0.5797 -0.5599 -0.5588 -0.5335 -0.5125 -0.4322 -0.3438 -0.3409 -0.3361 -0.3299 -0.2598 -0.2554 -0.2491 -0.2449 -0.2285 -0.2245 -0.2238 -0.2122 -0.2057 -0.1978 -0.1595 -0.1539 -0.1490 -0.1185 -0.1045 -0.1031 -0.1024 -0.0704 -0.0381 -0.0380 -0.0379 -0.0365 0.0931 0.0965 0.0996 0.1195 0.1205 0.1316 0.1340 0.1360 0.1442 0.2997 0.3052 0.3279 0.3332 0.3735 0.4030 0.4135 0.4195 0.4520 0.4641 0.4716 0.4979 0.5127 0.5143 0.5203 0.5310 0.5428 0.6072 0.6302 0.6364 0.6439 0.6452 0.6551 0.6926 0.7378 0.7407 0.7438 0.7517 0.7613 0.7711 0.8000 0.8024 0.8136 0.8352 0.9131 0.9383 0.9477 0.9653 0.9688 0.9752 0.9792 0.9902 1.0757 1.0774 1.1524 1.1961 1.2771 1.2881 1.3029 1.3120 1.3226 1.3365 1.3372 1.3373 1.3383 1.3454 1.3569 1.3788 1.3820 1.3963 1.4032 1.4041 1.4160 1.4175 1.4354 1.4565 1.4955 1.5001 1.5038 1.5102 1.5192 1.5222 1.5298 1.5696 1.5837 1.5990 1.6191 1.6241 1.6271 1.6386 1.6423 1.6456 1.6503 1.6793 1.6985 1.7052 1.7068 1.7416 1.7434 1.7488 1.7640 1.7702 1.7765 1.7832 1.7948 1.8027 1.8281 1.8392 1.8443 1.8464 1.8499 1.9008 1.9085 1.9475 1.9599 1.9617 1.9846 1.9903 2.0483 2.0771 2.0878 2.0975 2.1065 2.1083 2.1130 2.1147 2.1190 2.1265 2.1313 2.1508 2.1894 2.1910 2.2024 2.2472 2.2785 2.3164 2.3941 2.4324 2.4352 2.4592 2.4866 2.4891 2.4936 2.5029 2.5112 2.5136 2.5196 2.5206 2.5300 2.5380 2.5462 2.5472 2.5728 2.5734 2.6269 2.6356 2.6426 2.6474 2.6509 2.6533 2.6597 2.7486 2.7690 2.7694 2.7774 2.7932 2.7981 2.8027 2.8063 2.8080 2.8193 2.9298 2.9795 2.9871 3.0140 3.0891 3.1140 3.1838 3.1940 3.1999 3.2200 3.4211 3.6615 3.6674 3.6757 3.7370 3.8950 3.9031 3.9076 3.9222 4.1685 4.1769 4.1966 4.2820 4.3901 5.0027 5.3436 5.3464 5.5568 5.5850 5.6256 5.8214 5.9859 6.4951 6.6846 6.7786 6.9564 6.9605 7.0401 7.0611 7.1340 7.2020 7.2021 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6347 -13.5515 -7.2936 -7.0763 -6.2317 -5.9452 -5.2807 -5.1947 -4.3167 -3.9613 -3.4311 -3.4302 -3.1100 -2.8265 -2.7423 -2.7231 -2.7216 -2.6239 -2.4282 -2.3366 -2.3281 -2.3019 -1.9417 -1.9395 -1.9169 -1.8906 -1.8699 -1.7747 -1.7159 -1.6769 -1.6721 -1.6677 -1.5184 -1.5012 -1.3487 -1.2301 -1.2236 -1.2114 -1.2046 -1.1861 -1.1002 -1.0751 -1.0687 -1.0648 -1.0477 -1.0423 -0.9988 -0.8755 -0.8644 -0.8146 -0.8027 -0.7859 -0.7761 -0.7719 -0.7605 -0.7497 -0.7484 -0.7029 -0.6972 -0.6832 -0.6709 -0.6606 -0.5988 -0.5400 -0.4927 -0.4690 -0.3753 -0.3509 -0.3471 -0.3317 -0.3162 -0.2807 -0.2738 -0.2566 -0.2380 -0.2286 -0.2222 -0.2210 -0.1860 -0.1142 -0.0088 0.0112 0.0183 0.0419 0.0474 0.0520 0.0654 0.0831 0.1213 0.1354 0.1367 0.1550 0.1715 0.1749 0.1806 0.1843 0.2716 0.2776 0.3025 0.3318 0.4200 0.4422 0.4563 0.4580 0.4678 0.4764 0.4905 0.4958 0.5108 0.5149 0.5292 0.5333 0.5683 0.5883 0.6234 0.6368 0.6408 0.6463 0.6923 0.6985 0.7289 0.7311 0.7342 0.7401 0.7678 0.7867 0.7932 0.8165 0.8209 0.8408 0.9129 0.9268 0.9344 0.9579 0.9658 0.9753 0.9854 1.0066 1.0762 1.0815 1.0834 1.1202 1.1253 1.1328 1.1402 1.1463 1.1629 1.1698 1.1817 1.1856 1.1960 1.2243 1.2385 1.2471 1.2568 1.3313 1.3351 1.3469 1.3536 1.3574 1.3782 1.4006 1.4037 1.4065 1.4159 1.4306 1.4943 1.4966 1.5105 1.5277 1.5420 1.5485 1.5660 1.5701 1.6008 1.6123 1.6356 1.6857 1.6980 1.7033 1.7067 1.7262 1.7532 1.7799 1.7949 1.8020 1.8201 1.8225 1.8397 1.8578 1.8641 1.8968 1.9143 1.9376 1.9492 1.9852 1.9888 1.9904 1.9986 2.0265 2.0482 2.0493 2.0605 2.0890 2.0956 2.1161 2.1184 2.1310 2.1586 2.1647 2.1811 2.1826 2.1895 2.1975 2.2012 2.2030 2.2226 2.2374 2.2822 2.2924 2.3314 2.3351 2.3405 2.3452 2.3606 2.3725 2.3796 2.3885 2.3964 2.4047 2.4102 2.4194 2.4272 2.4335 2.4479 2.4661 2.4960 2.4990 2.5129 2.5357 2.5531 2.5609 2.5634 2.5722 2.5769 2.5893 2.5942 2.6160 2.6184 2.6548 2.6586 2.6606 2.6829 2.7206 2.7710 2.8024 2.8091 2.8515 2.9000 2.9071 2.9190 2.9306 2.9359 3.0304 3.0448 3.0539 3.0984 3.1438 3.2535 3.4328 3.7913 3.8494 3.9666 4.0997 4.1136 4.1448 4.3140 4.5694 4.9358 5.0045 5.0547 5.3488 5.4218 5.4385 5.4469 5.5424 5.5895 5.8162 6.0131 6.2018 6.3218 6.3396 6.8330 6.8931 6.9137 7.0248 7.1539 7.2308 7.3381 7.3796 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6346 -13.5522 -7.2948 -7.0780 -5.9632 -5.8489 -4.9599 -4.8785 -4.8768 -4.0452 -4.0372 -3.9784 -3.6778 -3.2897 -2.9731 -2.8877 -2.5996 -2.3877 -2.2149 -2.1113 -2.1021 -1.7212 -1.7025 -1.6960 -1.6864 -1.6755 -1.6292 -1.6168 -1.6145 -1.5876 -1.5783 -1.5242 -1.5018 -1.4722 -1.2119 -1.2092 -1.2032 -1.1925 -1.1738 -1.1716 -1.0864 -1.0826 -1.0490 -1.0249 -1.0136 -1.0101 -0.9909 -0.9812 -0.9595 -0.9488 -0.9370 -0.9130 -0.8461 -0.8445 -0.8147 -0.7935 -0.7799 -0.7540 -0.7473 -0.6860 -0.6357 -0.6342 -0.6256 -0.5923 -0.5897 -0.5648 -0.5331 -0.5070 -0.4517 -0.4357 -0.3240 -0.3168 -0.2983 -0.2803 -0.2759 -0.2396 -0.2302 -0.2262 -0.1767 -0.1523 -0.1212 -0.0810 -0.0800 -0.0627 -0.0143 -0.0077 0.0674 0.0689 0.1332 0.1355 0.1589 0.1636 0.2083 0.2086 0.2910 0.3263 0.3578 0.3632 0.3668 0.3895 0.3989 0.4001 0.4226 0.4247 0.4423 0.5012 0.5073 0.5121 0.5193 0.5268 0.5392 0.5405 0.5457 0.5560 0.5823 0.6194 0.6377 0.7209 0.7400 0.7427 0.7521 0.7786 0.7905 0.7995 0.8128 0.8217 0.8348 0.8455 0.8570 0.8717 0.9116 0.9161 0.9467 0.9525 0.9534 0.9688 0.9782 0.9830 0.9849 0.9982 1.0290 1.0675 1.0980 1.1129 1.1241 1.1288 1.1375 1.1415 1.1495 1.1569 1.1582 1.1845 1.1901 1.2314 1.2409 1.2467 1.2486 1.2805 1.3570 1.3729 1.4015 1.4030 1.4341 1.4409 1.4462 1.4554 1.4588 1.4652 1.4860 1.4974 1.4992 1.5543 1.5621 1.5763 1.5804 1.5938 1.6130 1.6448 1.6523 1.6535 1.6572 1.6948 1.7149 1.7197 1.7366 1.7468 1.7482 1.8120 1.8514 1.8595 1.8631 1.8717 1.8834 1.9060 1.9099 1.9124 1.9247 1.9327 1.9383 1.9601 1.9652 2.0054 2.0281 2.0459 2.0473 2.0784 2.0878 2.0943 2.1238 2.1407 2.1449 2.1482 2.1568 2.1611 2.1783 2.1886 2.1970 2.2044 2.2236 2.2334 2.2524 2.2910 2.2920 2.3132 2.3626 2.3771 2.3940 2.4176 2.4415 2.4669 2.4711 2.4793 2.4920 2.4996 2.5057 2.5198 2.5233 2.5256 2.5297 2.5407 2.5618 2.6023 2.6123 2.6238 2.6305 2.6399 2.6482 2.6527 2.6581 2.6640 2.6695 2.6823 2.6880 2.7006 2.7084 2.7225 2.7335 2.7747 2.7850 2.7981 3.0122 3.0300 3.1343 3.1467 3.1533 3.4262 3.7134 3.7301 4.1568 4.1807 4.2119 4.3179 4.4283 4.4380 4.5841 4.6445 4.6541 4.6647 4.7006 4.8313 4.8586 4.8689 5.3436 5.6036 5.7800 5.8745 5.8988 5.9162 5.9578 6.1294 6.3114 6.3488 6.3528 6.4978 6.6334 6.6797 6.7938 6.8334 7.1176 7.1466 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6347 -13.5522 -7.2930 -7.0790 -6.2302 -5.9339 -5.2824 -5.1960 -4.3197 -3.9639 -3.4315 -3.4276 -3.1207 -2.8077 -2.7425 -2.7234 -2.7215 -2.6321 -2.4242 -2.3366 -2.3276 -2.2985 -1.9422 -1.9397 -1.9163 -1.8934 -1.8743 -1.7769 -1.7137 -1.6755 -1.6724 -1.6628 -1.5183 -1.5018 -1.3469 -1.2299 -1.2239 -1.2105 -1.2069 -1.1891 -1.0999 -1.0766 -1.0690 -1.0637 -1.0493 -1.0406 -0.9986 -0.8746 -0.8664 -0.8143 -0.8020 -0.7865 -0.7758 -0.7716 -0.7611 -0.7490 -0.7466 -0.7077 -0.6954 -0.6878 -0.6724 -0.6613 -0.6018 -0.5355 -0.4923 -0.4678 -0.3758 -0.3509 -0.3461 -0.3330 -0.3163 -0.2798 -0.2745 -0.2562 -0.2402 -0.2284 -0.2238 -0.2194 -0.1848 -0.1134 -0.0096 0.0130 0.0170 0.0409 0.0476 0.0520 0.0652 0.0842 0.1214 0.1351 0.1374 0.1547 0.1726 0.1751 0.1781 0.1833 0.2710 0.2780 0.3017 0.3311 0.4225 0.4421 0.4550 0.4585 0.4685 0.4745 0.4897 0.4979 0.5089 0.5143 0.5291 0.5321 0.5640 0.5911 0.6314 0.6352 0.6407 0.6453 0.6924 0.6987 0.7284 0.7316 0.7333 0.7409 0.7679 0.7855 0.7928 0.8143 0.8214 0.8426 0.9105 0.9271 0.9346 0.9577 0.9627 0.9764 0.9868 1.0067 1.0773 1.0799 1.0846 1.1157 1.1237 1.1338 1.1404 1.1439 1.1684 1.1721 1.1795 1.1852 1.1944 1.2283 1.2371 1.2514 1.2548 1.3313 1.3389 1.3480 1.3515 1.3586 1.3796 1.3970 1.4014 1.4059 1.4172 1.4283 1.4858 1.4952 1.5183 1.5281 1.5413 1.5490 1.5631 1.5773 1.6012 1.6125 1.6362 1.6842 1.6954 1.7021 1.7092 1.7240 1.7555 1.7770 1.7949 1.8001 1.8167 1.8253 1.8425 1.8589 1.8633 1.8961 1.9151 1.9368 1.9483 1.9793 1.9895 1.9902 1.9996 2.0249 2.0460 2.0512 2.0623 2.0900 2.0952 2.1154 2.1182 2.1296 2.1592 2.1655 2.1807 2.1839 2.1878 2.1977 2.2001 2.2037 2.2271 2.2395 2.2805 2.2963 2.3312 2.3324 2.3412 2.3461 2.3597 2.3726 2.3793 2.3859 2.3968 2.4014 2.4126 2.4226 2.4245 2.4331 2.4487 2.4665 2.4969 2.4996 2.5130 2.5349 2.5538 2.5595 2.5643 2.5716 2.5760 2.5889 2.5935 2.6162 2.6184 2.6550 2.6579 2.6624 2.6840 2.7206 2.7713 2.8030 2.8073 2.8514 2.8977 2.9089 2.9191 2.9287 2.9358 3.0236 3.0423 3.0534 3.1061 3.1470 3.2513 3.4350 3.7993 3.8403 3.9639 4.0757 4.1182 4.1493 4.3146 4.5755 4.9600 4.9971 5.0440 5.3465 5.3620 5.4353 5.4481 5.5505 5.6335 5.7646 6.0186 6.1966 6.3200 6.3360 6.8347 6.8725 6.9363 7.0035 7.1506 7.2518 7.3367 7.3936 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6346 -13.5522 -7.2947 -7.0780 -5.9619 -5.8505 -4.9613 -4.8793 -4.8746 -4.0434 -4.0361 -3.9793 -3.6803 -3.2919 -2.9654 -2.8872 -2.6090 -2.3854 -2.2143 -2.1097 -2.1033 -1.7190 -1.7021 -1.6937 -1.6861 -1.6765 -1.6323 -1.6175 -1.6135 -1.5860 -1.5798 -1.5254 -1.5018 -1.4724 -1.2134 -1.2060 -1.2032 -1.1919 -1.1741 -1.1725 -1.0870 -1.0770 -1.0486 -1.0284 -1.0139 -1.0087 -0.9877 -0.9813 -0.9563 -0.9510 -0.9376 -0.9152 -0.8463 -0.8457 -0.8150 -0.7959 -0.7801 -0.7556 -0.7468 -0.6868 -0.6396 -0.6334 -0.6274 -0.5956 -0.5898 -0.5606 -0.5226 -0.5078 -0.4549 -0.4362 -0.3249 -0.3209 -0.2978 -0.2779 -0.2768 -0.2373 -0.2308 -0.2203 -0.1769 -0.1512 -0.1192 -0.0831 -0.0813 -0.0625 -0.0184 -0.0105 0.0659 0.0702 0.1320 0.1364 0.1595 0.1614 0.2069 0.2072 0.2942 0.3234 0.3537 0.3637 0.3665 0.3904 0.3986 0.4024 0.4231 0.4290 0.4429 0.4999 0.5028 0.5065 0.5169 0.5301 0.5414 0.5448 0.5495 0.5547 0.5946 0.6052 0.6444 0.7216 0.7400 0.7436 0.7530 0.7882 0.7981 0.8053 0.8200 0.8232 0.8263 0.8308 0.8468 0.8726 0.9094 0.9245 0.9369 0.9487 0.9624 0.9685 0.9775 0.9850 0.9911 1.0058 1.0181 1.0582 1.0989 1.1123 1.1198 1.1269 1.1403 1.1411 1.1523 1.1569 1.1595 1.1897 1.1920 1.2256 1.2403 1.2466 1.2522 1.2792 1.3526 1.3772 1.3919 1.3949 1.4221 1.4495 1.4549 1.4574 1.4597 1.4642 1.4971 1.4981 1.5081 1.5470 1.5633 1.5714 1.5813 1.5956 1.6145 1.6419 1.6516 1.6537 1.6608 1.7060 1.7155 1.7213 1.7238 1.7415 1.7463 1.8054 1.8528 1.8578 1.8659 1.8713 1.8815 1.9032 1.9114 1.9140 1.9284 1.9308 1.9431 1.9607 1.9631 2.0073 2.0281 2.0448 2.0485 2.0852 2.0891 2.0987 2.1213 2.1390 2.1436 2.1481 2.1523 2.1581 2.1692 2.1943 2.2016 2.2055 2.2209 2.2326 2.2518 2.2898 2.2933 2.3143 2.3671 2.3770 2.3938 2.4144 2.4425 2.4647 2.4720 2.4797 2.4944 2.4980 2.5069 2.5206 2.5237 2.5257 2.5268 2.5390 2.5614 2.6060 2.6120 2.6226 2.6293 2.6373 2.6480 2.6520 2.6584 2.6669 2.6694 2.6793 2.6935 2.7009 2.7061 2.7198 2.7321 2.7781 2.7857 2.7920 3.0097 3.0336 3.1387 3.1456 3.1543 3.4137 3.7124 3.7274 4.1667 4.1722 4.2122 4.3550 4.4305 4.4410 4.5807 4.6345 4.6590 4.6762 4.6827 4.7924 4.8618 4.8709 5.3393 5.6728 5.7903 5.8865 5.8995 5.9128 5.9715 6.1353 6.2891 6.3451 6.3511 6.4723 6.5790 6.6823 6.7960 6.8072 7.1420 7.1518 the Fermi energy is 2.4554 ev ! total energy = -4875.92418865 Ry Harris-Foulkes estimate = -4875.92418865 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70456.79143080 Ry hartree contribution = 35767.76771802 Ry xc contribution = -2022.03500386 Ry ewald contribution = 31837.43940254 Ry Dispersion Correction = -2.24335795 Ry smearing contrib. (-TS) = -0.06151659 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell convergence has been achieved in 67 iterations negative rho (up, down): 6.417E-04 5.028E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004759 0.00043502 0.00785514 atom 2 type 1 force = -0.00040597 -0.00001672 0.00778371 atom 3 type 1 force = -0.00026521 0.00015875 0.00612294 atom 4 type 1 force = -0.00003114 0.00011121 0.00755181 atom 5 type 1 force = -0.00213428 0.00278309 -0.01315716 atom 6 type 1 force = -0.00261301 0.00266894 -0.01295868 atom 7 type 1 force = -0.00001097 -0.00059534 -0.00043288 atom 8 type 1 force = 0.00023262 -0.00068693 -0.00073314 atom 9 type 1 force = 0.00079598 -0.00053248 0.00027051 atom 10 type 1 force = 0.00118202 0.00043247 0.00104537 atom 11 type 1 force = 0.00116936 -0.00167925 0.00093154 atom 12 type 1 force = 0.00120914 -0.00090250 -0.00207491 atom 13 type 1 force = -0.00007247 -0.00027122 0.00785143 atom 14 type 1 force = 0.00021970 0.00002743 0.00782316 atom 15 type 1 force = -0.00019058 0.00002310 0.00637044 atom 16 type 1 force = -0.00004273 0.00006463 0.00632104 atom 17 type 1 force = -0.00243926 0.00197205 -0.01268262 atom 18 type 1 force = -0.00185495 0.00261846 -0.01242185 atom 19 type 1 force = 0.00045874 -0.00067029 0.00081359 atom 20 type 1 force = -0.00021777 0.00073229 -0.00014186 atom 21 type 1 force = 0.00079789 -0.00146123 -0.00095859 atom 22 type 1 force = 0.00206539 -0.00017662 0.00017869 atom 23 type 1 force = 0.00148715 -0.00109644 0.00134780 atom 24 type 1 force = 0.00100020 -0.00056958 0.00005730 atom 25 type 1 force = -0.00003521 -0.00019414 0.00781316 atom 26 type 1 force = 0.00037059 0.00002036 0.00782107 atom 27 type 1 force = 0.00004303 0.00023727 0.00620640 atom 28 type 1 force = -0.00009560 0.00016966 0.00638450 atom 29 type 1 force = -0.00246968 0.00221268 -0.01228101 atom 30 type 1 force = -0.00229091 0.00310271 -0.01311958 atom 31 type 1 force = 0.00078851 -0.00070536 -0.00022125 atom 32 type 1 force = 0.00104779 0.00033344 0.00000588 atom 33 type 1 force = 0.00017552 0.00016190 0.00005758 atom 34 type 1 force = 0.00084364 -0.00030074 -0.00046146 atom 35 type 1 force = 0.00164405 -0.00272034 0.00186682 atom 36 type 1 force = 0.00263894 -0.00085602 0.00052023 atom 37 type 1 force = -0.00003287 0.00031224 0.00777057 atom 38 type 1 force = -0.00025086 0.00002118 0.00780550 atom 39 type 1 force = -0.00003695 0.00000326 0.00633677 atom 40 type 1 force = -0.00016518 0.00004673 0.00637502 atom 41 type 1 force = -0.00230197 0.00263093 -0.01260773 atom 42 type 1 force = -0.00273242 0.00254544 -0.01239587 atom 43 type 1 force = 0.00043132 -0.00099136 -0.00049019 atom 44 type 1 force = 0.00040370 0.00050569 0.00038693 atom 45 type 1 force = 0.00130351 -0.00009739 -0.00083882 atom 46 type 1 force = 0.00069923 -0.00203060 -0.00061637 atom 47 type 1 force = 0.00023020 0.00012191 0.00014949 atom 48 type 1 force = 0.00026347 0.00047291 -0.00010336 atom 49 type 2 force = -0.00019568 -0.00131307 -0.00287192 atom 50 type 2 force = 0.00231081 0.00043394 -0.00220745 atom 51 type 3 force = -0.00015113 -0.00046407 -0.00078883 atom 52 type 3 force = 0.00133343 -0.00372712 -0.00252862 atom 53 type 3 force = -0.00216810 -0.00197640 -0.00121627 atom 54 type 3 force = -0.00189348 -0.00132448 -0.00351397 Total force = 0.011803 Total SCF correction = 0.000052 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.417E-04 5.028E-04 total stress (Ry/bohr**3) (kbar) P= -29.29 -0.00025543 0.00000058 0.00001423 -37.58 0.09 2.09 0.00000058 -0.00025647 -0.00002292 0.09 -37.73 -3.37 0.00001423 -0.00002292 -0.00008537 2.09 -3.37 -12.56 number of scf cycles = 42 number of bfgs steps = 41 energy old = -4875.9239344872 Ry energy new = -4875.9241886473 Ry CASE: energy _new < energy _old new trust radius = 0.0444230388 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.747214868 3.537974475 5.211610762 Ni 3.500658375 1.783721836 5.214158584 Ni 3.478013526 3.540465298 6.939163068 Ni 1.745503889 1.801673349 6.943465477 Ni 1.687620812 3.595601788 8.591746070 Ni 3.459343670 1.826872827 8.789238122 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.746420277 7.061673245 5.213567024 Ni 3.500529968 5.300922143 5.215305736 Ni 3.480040872 7.106466582 6.957096267 Ni 1.731584682 5.324127474 6.912329330 Ni 1.699687410 7.075021637 8.608256368 Ni 3.477070117 5.323049019 8.604905527 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.254218790 3.539588467 5.216246720 Ni 7.014448055 1.779256659 5.211762518 Ni 7.007468209 3.546670798 6.901814313 Ni 5.218637042 1.799107884 6.945458808 Ni 5.261277881 3.598308922 8.565095651 Ni 6.984501353 1.815204276 8.609641534 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.252860012 7.063445264 5.215639442 Ni 7.014705571 5.300031741 5.210441583 Ni 6.998397463 7.082789885 6.921434248 Ni 5.232871547 5.333118219 6.909343032 Ni 5.245556342 7.070499227 8.610088915 Ni 6.989203003 5.326115767 8.591181571 N 3.620256144 2.117730372 10.808085999 N 2.587928387 2.925216829 11.444876754 H 4.506038012 2.624716107 10.927211393 H 3.719847331 1.200713333 11.260463180 H 2.646226575 2.802023755 12.462678119 H 1.690967116 2.546537963 11.120770978 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001067 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001065 negative rho (up, down): 6.515E-04 5.095E-04 total cpu time spent up to now is 23173.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.317E-04 5.728E-04 total cpu time spent up to now is 23195.0 secs total energy = -4875.92433773 Ry Harris-Foulkes estimate = -4875.92455675 Ry estimated scf accuracy < 0.00084771 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.2 negative rho (up, down): 7.151E-04 5.568E-04 total cpu time spent up to now is 23205.9 secs total energy = -4875.92228739 Ry Harris-Foulkes estimate = -4875.92663781 Ry estimated scf accuracy < 0.35407126 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.2 negative rho (up, down): 7.076E-04 5.481E-04 total cpu time spent up to now is 23217.1 secs total energy = -4875.92383764 Ry Harris-Foulkes estimate = -4875.92517840 Ry estimated scf accuracy < 0.10769461 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.5 negative rho (up, down): 7.042E-04 5.441E-04 total cpu time spent up to now is 23224.4 secs total energy = -4875.92442699 Ry Harris-Foulkes estimate = -4875.92463338 Ry estimated scf accuracy < 0.00747700 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 negative rho (up, down): 6.929E-04 5.347E-04 total cpu time spent up to now is 23231.6 secs total energy = -4875.92452627 Ry Harris-Foulkes estimate = -4875.92454394 Ry estimated scf accuracy < 0.00028531 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.78E-08, avg # of iterations = 1.0 negative rho (up, down): 6.610E-04 5.144E-04 total cpu time spent up to now is 23238.8 secs total energy = -4875.92452803 Ry Harris-Foulkes estimate = -4875.92456126 Ry estimated scf accuracy < 0.00070890 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.78E-08, avg # of iterations = 2.0 negative rho (up, down): 6.548E-04 5.107E-04 total cpu time spent up to now is 23246.6 secs total energy = -4875.92453899 Ry Harris-Foulkes estimate = -4875.92456810 Ry estimated scf accuracy < 0.00051356 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.78E-08, avg # of iterations = 1.0 negative rho (up, down): 6.511E-04 5.078E-04 total cpu time spent up to now is 23253.7 secs total energy = -4875.92455448 Ry Harris-Foulkes estimate = -4875.92455733 Ry estimated scf accuracy < 0.00004815 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 1.0 negative rho (up, down): 6.475E-04 5.066E-04 total cpu time spent up to now is 23261.0 secs total energy = -4875.92455605 Ry Harris-Foulkes estimate = -4875.92455995 Ry estimated scf accuracy < 0.00009202 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 1.0 negative rho (up, down): 6.459E-04 5.048E-04 total cpu time spent up to now is 23268.2 secs total energy = -4875.92455774 Ry Harris-Foulkes estimate = -4875.92456016 Ry estimated scf accuracy < 0.00003910 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.91E-09, avg # of iterations = 1.0 negative rho (up, down): 6.444E-04 5.039E-04 total cpu time spent up to now is 23275.3 secs total energy = -4875.92455914 Ry Harris-Foulkes estimate = -4875.92455948 Ry estimated scf accuracy < 0.00000705 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.7 negative rho (up, down): 6.434E-04 5.032E-04 total cpu time spent up to now is 23282.8 secs total energy = -4875.92455899 Ry Harris-Foulkes estimate = -4875.92456004 Ry estimated scf accuracy < 0.00002101 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.430E-04 5.025E-04 total cpu time spent up to now is 23290.2 secs total energy = -4875.92455868 Ry Harris-Foulkes estimate = -4875.92456014 Ry estimated scf accuracy < 0.00004117 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.420E-04 5.024E-04 total cpu time spent up to now is 23297.3 secs total energy = -4875.92455723 Ry Harris-Foulkes estimate = -4875.92456178 Ry estimated scf accuracy < 0.00046303 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.413E-04 5.028E-04 total cpu time spent up to now is 23304.5 secs total energy = -4875.92455854 Ry Harris-Foulkes estimate = -4875.92456128 Ry estimated scf accuracy < 0.00018670 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.0 negative rho (up, down): 6.411E-04 5.024E-04 total cpu time spent up to now is 23311.6 secs total energy = -4875.92455983 Ry Harris-Foulkes estimate = -4875.92456013 Ry estimated scf accuracy < 0.00000339 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 1.0 negative rho (up, down): 6.408E-04 5.025E-04 total cpu time spent up to now is 23318.8 secs total energy = -4875.92455971 Ry Harris-Foulkes estimate = -4875.92456030 Ry estimated scf accuracy < 0.00001008 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 1.0 negative rho (up, down): 6.406E-04 5.024E-04 total cpu time spent up to now is 23325.9 secs total energy = -4875.92455986 Ry Harris-Foulkes estimate = -4875.92456020 Ry estimated scf accuracy < 0.00000635 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 1.0 negative rho (up, down): 6.406E-04 5.021E-04 total cpu time spent up to now is 23333.1 secs total energy = -4875.92456000 Ry Harris-Foulkes estimate = -4875.92456006 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 1.1 negative rho (up, down): 6.405E-04 5.022E-04 total cpu time spent up to now is 23340.2 secs total energy = -4875.92455997 Ry Harris-Foulkes estimate = -4875.92456012 Ry estimated scf accuracy < 0.00000299 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 2.0 negative rho (up, down): 6.404E-04 5.022E-04 total cpu time spent up to now is 23348.1 secs total energy = -4875.92456003 Ry Harris-Foulkes estimate = -4875.92456008 Ry estimated scf accuracy < 0.00000078 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.021E-04 total cpu time spent up to now is 23355.2 secs total energy = -4875.92456005 Ry Harris-Foulkes estimate = -4875.92456006 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.021E-04 total cpu time spent up to now is 23362.4 secs total energy = -4875.92456005 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.021E-04 total cpu time spent up to now is 23369.5 secs total energy = -4875.92456004 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000120 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.020E-04 total cpu time spent up to now is 23376.7 secs total energy = -4875.92455989 Ry Harris-Foulkes estimate = -4875.92456023 Ry estimated scf accuracy < 0.00003147 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.020E-04 total cpu time spent up to now is 23383.8 secs total energy = -4875.92456003 Ry Harris-Foulkes estimate = -4875.92456010 Ry estimated scf accuracy < 0.00000264 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.020E-04 total cpu time spent up to now is 23390.9 secs total energy = -4875.92456006 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.48E-12, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.020E-04 total cpu time spent up to now is 23398.0 secs total energy = -4875.92456006 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.48E-12, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.019E-04 total cpu time spent up to now is 23405.2 secs total energy = -4875.92456006 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.48E-12, avg # of iterations = 1.5 negative rho (up, down): 6.404E-04 5.019E-04 total cpu time spent up to now is 23412.8 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.019E-04 total cpu time spent up to now is 23419.9 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.019E-04 total cpu time spent up to now is 23427.0 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.404E-04 5.019E-04 total cpu time spent up to now is 23434.1 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.019E-04 total cpu time spent up to now is 23441.2 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.019E-04 total cpu time spent up to now is 23448.3 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.019E-04 total cpu time spent up to now is 23455.5 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.019E-04 total cpu time spent up to now is 23462.6 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23469.7 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.63E-12, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.019E-04 total cpu time spent up to now is 23476.9 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23484.0 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23491.2 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 4.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23498.2 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.37E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23505.4 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23512.6 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 8.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23519.7 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23526.9 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23534.1 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23541.3 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 5.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23548.4 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23555.6 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 7.4E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23562.8 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 5.6E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23569.9 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 4.4E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23577.1 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 9.4E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23584.3 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 5.6E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23591.4 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23598.5 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23605.6 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 4.1E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23612.7 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 7.9E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23619.8 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 total cpu time spent up to now is 23627.0 secs total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 3.7E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.405E-04 5.018E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7156 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6512 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6538 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6146 constr: 0.0000 atom: 6 charge: 7.3419 magn: 0.6200 constr: 0.0000 atom: 7 charge: 7.3313 magn: 0.6076 constr: 0.0000 atom: 8 charge: 7.3321 magn: 0.6196 constr: 0.0000 atom: 9 charge: 7.2842 magn: 0.6357 constr: 0.0000 atom: 10 charge: 7.2881 magn: 0.6288 constr: 0.0000 atom: 11 charge: 7.0383 magn: 0.6793 constr: 0.0000 atom: 12 charge: 7.1898 magn: 0.5810 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6508 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6450 constr: 0.0000 atom: 17 charge: 7.3418 magn: 0.6180 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6086 constr: 0.0000 atom: 19 charge: 7.3312 magn: 0.6115 constr: 0.0000 atom: 20 charge: 7.3309 magn: 0.6178 constr: 0.0000 atom: 21 charge: 7.3043 magn: 0.6308 constr: 0.0000 atom: 22 charge: 7.2691 magn: 0.6252 constr: 0.0000 atom: 23 charge: 7.2563 magn: 0.7018 constr: 0.0000 atom: 24 charge: 7.2507 magn: 0.6896 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7199 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6514 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6452 constr: 0.0000 atom: 29 charge: 7.3418 magn: 0.6123 constr: 0.0000 atom: 30 charge: 7.3417 magn: 0.6217 constr: 0.0000 atom: 31 charge: 7.3330 magn: 0.6073 constr: 0.0000 atom: 32 charge: 7.3306 magn: 0.6195 constr: 0.0000 atom: 33 charge: 7.2851 magn: 0.6302 constr: 0.0000 atom: 34 charge: 7.3131 magn: 0.6363 constr: 0.0000 atom: 35 charge: 7.2516 magn: 0.6821 constr: 0.0000 atom: 36 charge: 7.2870 magn: 0.6818 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7181 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7186 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6505 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6444 constr: 0.0000 atom: 41 charge: 7.3418 magn: 0.6126 constr: 0.0000 atom: 42 charge: 7.3418 magn: 0.6116 constr: 0.0000 atom: 43 charge: 7.3330 magn: 0.6092 constr: 0.0000 atom: 44 charge: 7.3305 magn: 0.6202 constr: 0.0000 atom: 45 charge: 7.3044 magn: 0.6319 constr: 0.0000 atom: 46 charge: 7.2952 magn: 0.6305 constr: 0.0000 atom: 47 charge: 7.2602 magn: 0.7002 constr: 0.0000 atom: 48 charge: 7.2571 magn: 0.7004 constr: 0.0000 atom: 49 charge: 0.1891 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.2516 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0131 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0685 magn: 0.0001 constr: 0.0000 atom: 53 charge: 0.0777 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6591 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 23634.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6505 -13.5643 -7.3163 -7.0815 -6.5325 -5.9511 -5.5587 -4.2385 -3.6993 -3.6940 -3.6890 -3.6809 -3.0453 -2.9443 -2.9412 -2.9314 -2.8645 -2.6325 -2.4435 -2.4335 -2.4239 -2.4167 -2.2481 -2.2198 -2.2190 -2.1659 -2.1657 -2.1628 -2.1216 -2.1213 -2.0341 -2.0321 -2.0275 -1.9562 -1.7793 -1.7701 -1.7572 -1.7221 -1.7219 -1.5413 -1.5039 -1.4974 -1.4972 -1.4273 -1.3778 -1.3744 -1.3698 -1.3558 -1.3549 -1.3426 -1.2404 -1.2371 -1.2236 -1.2210 -1.2068 -1.1970 -1.0310 -0.9420 -0.9404 -0.9340 -0.9324 -0.9278 -0.9246 -0.9232 -0.9199 -0.7969 -0.7920 -0.7905 -0.7861 -0.7853 -0.7804 -0.7730 -0.7700 -0.7633 -0.7611 -0.7042 -0.7025 -0.7000 -0.6986 -0.6815 -0.6786 -0.6768 -0.6389 -0.5895 -0.5888 -0.5877 -0.5867 -0.5848 -0.5036 -0.4155 -0.4098 -0.4089 -0.3864 -0.3596 -0.3506 -0.3486 -0.3383 -0.2301 -0.2213 -0.2190 -0.2088 -0.1963 -0.1618 -0.1490 -0.1459 -0.1375 -0.0784 -0.0720 -0.0701 -0.0649 -0.0593 -0.0551 -0.0476 -0.0369 0.0044 0.0216 0.0321 0.0404 0.0528 0.0638 0.0741 0.0831 0.0965 0.1546 0.1658 0.1752 0.1762 0.1869 0.1953 0.2012 0.2250 0.3196 0.3259 0.3293 0.3534 0.3660 0.3678 0.4976 0.5193 0.5221 0.5394 0.5492 0.5970 0.6216 0.6223 0.6226 0.6228 0.6531 0.6630 0.6784 0.6869 0.6908 0.7067 0.7112 0.7187 0.7206 0.7304 0.7550 0.7904 0.8013 0.8198 0.8351 0.8369 0.8485 0.8723 0.9014 0.9038 0.9080 0.9134 0.9276 0.9336 0.9361 0.9387 0.9398 0.9747 0.9823 1.0003 1.0115 1.0215 1.0289 1.0309 1.0360 1.0417 1.0495 1.0907 1.1131 1.1159 1.1231 1.1406 1.1434 1.1538 1.1545 1.1636 1.1925 1.1943 1.1966 1.2041 1.2558 1.2977 1.3044 1.3098 1.3456 1.3501 1.3636 1.3652 1.3685 1.3699 1.3748 1.3788 1.3811 1.3891 1.4804 1.5273 1.5331 1.5357 1.5490 1.5625 1.5677 1.5731 1.5860 1.6243 1.6409 1.6755 1.6791 1.7050 1.7125 1.7141 1.7182 1.7297 1.7352 1.7391 1.7708 1.7719 1.7885 1.8007 1.8039 1.8602 1.8685 1.8710 1.8799 1.8829 1.8864 1.8925 1.8935 1.8985 1.9066 1.9189 1.9886 1.9891 2.0022 2.0076 2.0109 2.0133 2.0185 2.0207 2.0415 2.0440 2.0801 2.2757 2.2778 2.6111 2.6217 2.6279 2.6368 2.6640 2.6864 2.7168 2.7606 3.2270 3.2515 3.2613 3.2739 3.3500 3.4043 3.4234 3.4322 3.4390 3.7377 3.7472 3.7678 3.9357 4.3462 5.0025 5.3101 5.3182 5.3230 5.3410 5.3801 5.6041 5.9811 6.5167 6.5835 6.6910 6.8724 6.8742 6.9626 6.9760 7.0047 7.0049 7.0718 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6505 -13.5644 -7.3182 -7.0803 -6.1841 -5.9324 -5.2355 -5.1517 -4.2838 -3.9345 -3.4404 -3.4393 -3.1204 -2.8943 -2.8190 -2.8044 -2.7998 -2.7042 -2.5547 -2.5461 -2.5046 -2.4697 -2.2620 -2.2509 -2.2031 -2.1242 -2.0994 -2.0406 -2.0379 -1.9388 -1.9170 -1.9062 -1.8925 -1.8555 -1.7137 -1.6626 -1.6412 -1.6192 -1.6085 -1.5845 -1.5691 -1.5633 -1.5442 -1.4574 -1.4348 -1.3710 -1.3389 -1.3356 -1.3277 -1.3233 -1.3086 -1.2884 -1.2729 -1.2329 -1.2251 -1.2118 -1.1834 -1.1696 -1.1523 -1.1331 -1.1319 -1.1210 -1.0682 -1.0551 -1.0420 -0.9636 -0.8819 -0.8744 -0.8074 -0.8022 -0.7703 -0.7572 -0.7540 -0.7502 -0.7449 -0.7396 -0.7319 -0.7253 -0.6783 -0.6012 -0.5707 -0.5460 -0.5302 -0.5152 -0.4959 -0.4754 -0.4547 -0.4485 -0.3944 -0.3846 -0.3599 -0.3549 -0.3538 -0.3471 -0.3217 -0.3138 -0.2994 -0.2826 -0.2495 -0.2123 -0.2054 -0.1454 -0.1014 -0.0993 -0.0790 -0.0741 -0.0699 -0.0626 -0.0570 -0.0474 -0.0323 -0.0224 0.0026 0.0136 0.0519 0.0664 0.0768 0.0958 0.1009 0.1184 0.1452 0.1513 0.1566 0.1652 0.1668 0.1724 0.2024 0.2152 0.2624 0.2753 0.2908 0.2974 0.2995 0.3072 0.3145 0.3232 0.3513 0.3577 0.3720 0.4581 0.4660 0.4850 0.4945 0.5157 0.5166 0.5207 0.5319 0.5333 0.5410 0.5599 0.5651 0.5734 0.6024 0.6073 0.6646 0.7259 0.7323 0.7496 0.7571 0.7581 0.7749 0.7782 0.7878 0.7880 0.7950 0.8059 0.8123 0.8357 0.9141 0.9284 0.9352 0.9377 0.9705 0.9859 0.9894 1.0014 1.0479 1.0618 1.0687 1.0732 1.0880 1.1098 1.1356 1.1511 1.1565 1.1788 1.1817 1.2030 1.2413 1.2500 1.2711 1.2785 1.2911 1.3016 1.3138 1.3160 1.3274 1.3407 1.3448 1.3523 1.3702 1.3846 1.4074 1.4107 1.4148 1.4257 1.4292 1.4367 1.4526 1.5057 1.5115 1.5225 1.5267 1.5368 1.5432 1.5482 1.5531 1.5810 1.6013 1.6027 1.6293 1.6333 1.6363 1.6424 1.6751 1.6941 1.7018 1.7075 1.7114 1.7125 1.7278 1.7321 1.7378 1.7493 1.7550 1.7613 1.7697 1.7893 1.7977 1.8104 1.8153 1.8219 1.8255 1.8323 1.8395 1.8569 1.8604 1.8890 1.8955 1.9036 1.9045 1.9221 1.9421 1.9886 2.0139 2.0223 2.0373 2.0538 2.1150 2.2918 2.2983 2.3400 2.3452 2.4933 2.5010 2.5405 2.5729 2.5819 2.7480 2.9693 3.5214 3.5688 3.7231 3.7536 3.7943 3.8594 4.0514 4.1908 4.7391 4.8247 4.9286 5.1001 5.1098 5.1368 5.2960 5.3634 5.4278 5.6472 5.7772 6.1480 6.2122 6.3323 6.6787 6.8154 6.8563 6.9539 7.0363 7.1314 7.2768 7.3607 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6504 -13.5651 -7.3194 -7.0819 -5.9463 -5.8085 -4.9191 -4.8417 -4.8395 -4.0288 -4.0201 -3.9694 -3.6653 -3.3406 -3.0263 -2.9372 -2.7096 -2.5545 -2.3412 -2.2834 -2.2745 -2.0429 -2.0177 -2.0168 -2.0060 -1.9658 -1.9382 -1.9152 -1.8772 -1.8657 -1.8488 -1.8347 -1.8028 -1.7645 -1.6265 -1.6234 -1.5992 -1.5907 -1.5592 -1.5582 -1.5378 -1.4799 -1.4719 -1.4652 -1.4535 -1.4480 -1.4239 -1.4116 -1.3909 -1.3861 -1.3769 -1.3598 -1.3285 -1.3267 -1.3217 -1.3163 -1.2726 -1.2412 -1.2357 -1.2140 -1.1633 -1.1596 -1.0310 -1.0294 -0.9983 -0.9917 -0.9742 -0.9103 -0.9020 -0.8633 -0.8543 -0.8409 -0.7927 -0.7833 -0.7752 -0.7518 -0.7214 -0.7104 -0.6029 -0.5771 -0.5609 -0.5595 -0.5561 -0.5495 -0.5346 -0.5112 -0.4753 -0.4615 -0.4500 -0.4484 -0.4436 -0.3888 -0.3687 -0.3680 -0.2690 -0.2361 -0.2338 -0.1781 -0.1552 -0.1436 -0.1334 -0.1036 -0.0965 -0.0940 -0.0752 -0.0655 -0.0576 -0.0402 -0.0225 -0.0043 -0.0004 0.0049 0.0066 0.0118 0.0830 0.0883 0.1160 0.1210 0.1319 0.1425 0.1508 0.1552 0.1722 0.1812 0.1877 0.2085 0.2136 0.2305 0.2366 0.2536 0.2715 0.2813 0.2875 0.2980 0.3014 0.3344 0.3413 0.3457 0.3508 0.3625 0.4260 0.4511 0.4684 0.4819 0.4885 0.5098 0.5120 0.5375 0.5546 0.5645 0.5798 0.5802 0.5864 0.5911 0.6006 0.6159 0.6315 0.6735 0.7258 0.7342 0.7813 0.7824 0.7886 0.8043 0.8134 0.8190 0.8239 0.8285 0.8355 0.8450 0.8481 0.8891 0.9141 0.9249 0.9429 0.9528 0.9877 1.0025 1.0101 1.0113 1.0220 1.0852 1.0902 1.0933 1.1109 1.1281 1.1438 1.1747 1.1837 1.1852 1.2206 1.2298 1.2316 1.2353 1.2486 1.2551 1.2563 1.2593 1.2870 1.3035 1.3069 1.3457 1.3562 1.4059 1.4074 1.4205 1.4229 1.4289 1.4317 1.4625 1.4717 1.4833 1.4861 1.4888 1.5049 1.5167 1.5236 1.5351 1.5494 1.5550 1.5913 1.6124 1.6378 1.6520 1.6666 1.6721 1.7164 1.7363 1.7412 1.7551 1.7641 1.7776 1.7786 1.7816 1.7987 1.8072 1.8090 1.8139 1.8202 1.8257 1.8411 1.8614 1.8780 1.8793 1.8894 1.8948 1.8975 1.8993 1.9081 1.9113 1.9144 1.9190 1.9277 1.9308 1.9351 1.9631 1.9965 2.0017 2.0118 2.0558 2.4933 2.5589 2.6075 2.6092 2.7133 3.0547 3.2713 3.2880 3.7059 3.7232 3.9194 4.0269 4.0381 4.0516 4.3011 4.3255 4.3996 4.4135 4.4489 4.5914 4.5962 4.6403 5.2783 5.4720 5.6248 5.6415 5.6604 5.6804 5.7563 6.0278 6.0820 6.0830 6.2278 6.4620 6.5131 6.5861 6.6344 6.6903 6.9357 6.9672 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6504 -13.5651 -7.3177 -7.0828 -6.1824 -5.9219 -5.2371 -5.1530 -4.2866 -3.9370 -3.4397 -3.4378 -3.1312 -2.8773 -2.8190 -2.8046 -2.7992 -2.7102 -2.5543 -2.5460 -2.5050 -2.4631 -2.2621 -2.2514 -2.2015 -2.1241 -2.1037 -2.0432 -2.0381 -1.9395 -1.9170 -1.9062 -1.8927 -1.8501 -1.7116 -1.6631 -1.6412 -1.6189 -1.6088 -1.5833 -1.5735 -1.5633 -1.5436 -1.4564 -1.4384 -1.3719 -1.3369 -1.3349 -1.3284 -1.3235 -1.3080 -1.2873 -1.2733 -1.2332 -1.2239 -1.2114 -1.1831 -1.1709 -1.1524 -1.1384 -1.1308 -1.1211 -1.0695 -1.0546 -1.0419 -0.9638 -0.8829 -0.8729 -0.8067 -0.8021 -0.7711 -0.7595 -0.7554 -0.7502 -0.7431 -0.7398 -0.7339 -0.7249 -0.6799 -0.5957 -0.5703 -0.5452 -0.5283 -0.5201 -0.4962 -0.4756 -0.4528 -0.4493 -0.3950 -0.3852 -0.3595 -0.3545 -0.3528 -0.3466 -0.3223 -0.3158 -0.3016 -0.2817 -0.2513 -0.2127 -0.2057 -0.1440 -0.1017 -0.0966 -0.0784 -0.0740 -0.0725 -0.0627 -0.0584 -0.0485 -0.0316 -0.0227 -0.0015 0.0164 0.0556 0.0656 0.0761 0.0969 0.1010 0.1149 0.1459 0.1529 0.1575 0.1643 0.1682 0.1723 0.2027 0.2150 0.2602 0.2746 0.2904 0.2962 0.3002 0.3068 0.3155 0.3245 0.3486 0.3588 0.3724 0.4570 0.4667 0.4856 0.4944 0.5144 0.5161 0.5219 0.5314 0.5350 0.5394 0.5602 0.5671 0.5697 0.6019 0.6104 0.6651 0.7241 0.7389 0.7480 0.7551 0.7615 0.7758 0.7776 0.7870 0.7886 0.7954 0.8049 0.8087 0.8343 0.9138 0.9283 0.9350 0.9392 0.9709 0.9825 0.9874 1.0072 1.0490 1.0616 1.0703 1.0732 1.0881 1.1093 1.1353 1.1531 1.1574 1.1703 1.1853 1.2012 1.2424 1.2507 1.2711 1.2804 1.2908 1.2997 1.3148 1.3173 1.3281 1.3393 1.3451 1.3533 1.3635 1.3842 1.4067 1.4114 1.4150 1.4247 1.4294 1.4381 1.4527 1.5054 1.5114 1.5206 1.5274 1.5360 1.5434 1.5471 1.5528 1.5841 1.6015 1.6085 1.6282 1.6329 1.6367 1.6413 1.6747 1.6937 1.7018 1.7069 1.7100 1.7134 1.7283 1.7320 1.7381 1.7484 1.7547 1.7614 1.7722 1.7877 1.7976 1.8107 1.8160 1.8218 1.8260 1.8313 1.8395 1.8532 1.8604 1.8897 1.8977 1.9033 1.9045 1.9208 1.9427 1.9896 2.0152 2.0204 2.0382 2.0539 2.1148 2.2902 2.3004 2.3401 2.3444 2.4890 2.5039 2.5256 2.5786 2.5894 2.7474 2.9710 3.5306 3.5583 3.7268 3.7499 3.7913 3.8391 4.0506 4.2026 4.7535 4.8105 4.9384 5.1010 5.1076 5.1362 5.2257 5.3729 5.4631 5.6080 5.7901 6.1309 6.2122 6.3230 6.6685 6.8472 6.8622 6.9057 7.0470 7.1581 7.2931 7.3460 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6503 -13.5650 -7.3193 -7.0818 -5.9452 -5.8099 -4.9205 -4.8430 -4.8369 -4.0273 -4.0186 -3.9703 -3.6678 -3.3428 -3.0184 -2.9364 -2.7204 -2.5513 -2.3412 -2.2812 -2.2756 -2.0390 -2.0181 -2.0168 -2.0096 -1.9657 -1.9358 -1.9166 -1.8765 -1.8669 -1.8462 -1.8363 -1.8028 -1.7647 -1.6265 -1.6229 -1.6004 -1.5850 -1.5613 -1.5586 -1.5376 -1.4812 -1.4749 -1.4603 -1.4519 -1.4491 -1.4248 -1.4108 -1.3912 -1.3882 -1.3771 -1.3576 -1.3285 -1.3268 -1.3218 -1.3168 -1.2728 -1.2428 -1.2361 -1.2152 -1.1626 -1.1613 -1.0321 -1.0293 -0.9983 -0.9909 -0.9751 -0.9117 -0.8997 -0.8649 -0.8529 -0.8411 -0.7960 -0.7811 -0.7735 -0.7520 -0.7199 -0.7082 -0.6003 -0.5759 -0.5601 -0.5583 -0.5551 -0.5498 -0.5345 -0.5183 -0.4767 -0.4600 -0.4521 -0.4498 -0.4454 -0.3879 -0.3696 -0.3690 -0.2653 -0.2390 -0.2332 -0.1777 -0.1575 -0.1462 -0.1332 -0.1031 -0.0947 -0.0913 -0.0788 -0.0687 -0.0588 -0.0370 -0.0247 -0.0045 -0.0002 0.0067 0.0101 0.0109 0.0945 0.0987 0.1041 0.1180 0.1268 0.1485 0.1579 0.1655 0.1761 0.1825 0.1939 0.2020 0.2120 0.2133 0.2284 0.2496 0.2697 0.2803 0.2816 0.2960 0.3152 0.3358 0.3403 0.3494 0.3509 0.3668 0.4237 0.4532 0.4661 0.4804 0.4872 0.5084 0.5139 0.5392 0.5566 0.5716 0.5806 0.5822 0.5855 0.5895 0.6014 0.6135 0.6254 0.6689 0.7209 0.7388 0.7707 0.7792 0.7811 0.8046 0.8145 0.8149 0.8281 0.8387 0.8406 0.8451 0.8624 0.8933 0.9159 0.9210 0.9337 0.9594 0.9889 1.0029 1.0056 1.0099 1.0289 1.0821 1.0969 1.1044 1.1088 1.1116 1.1405 1.1766 1.1810 1.1873 1.2153 1.2297 1.2329 1.2362 1.2467 1.2542 1.2575 1.2611 1.2879 1.3018 1.3042 1.3469 1.3548 1.4072 1.4091 1.4200 1.4235 1.4315 1.4353 1.4624 1.4777 1.4837 1.4852 1.4897 1.4971 1.5171 1.5235 1.5351 1.5387 1.5551 1.5906 1.6142 1.6419 1.6532 1.6681 1.6742 1.7164 1.7350 1.7401 1.7517 1.7635 1.7775 1.7802 1.7823 1.7993 1.8066 1.8092 1.8135 1.8202 1.8240 1.8404 1.8616 1.8788 1.8801 1.8895 1.8935 1.8972 1.9000 1.9063 1.9100 1.9148 1.9173 1.9293 1.9319 1.9375 1.9599 1.9994 2.0033 2.0109 2.0507 2.4897 2.5634 2.6036 2.6096 2.7204 3.0412 3.2707 3.2849 3.7141 3.7169 3.9189 4.0331 4.0487 4.0749 4.3014 4.3175 4.3889 4.4319 4.4464 4.5692 4.5943 4.6149 5.2754 5.5396 5.6254 5.6476 5.6640 5.6814 5.7828 6.0226 6.0818 6.0898 6.1947 6.4065 6.5276 6.5894 6.5993 6.6896 6.9552 6.9593 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6409 -13.5593 -7.3116 -7.0748 -6.5831 -5.9547 -5.6036 -4.2717 -3.7057 -3.7028 -3.6980 -3.6902 -3.0080 -2.9232 -2.9202 -2.9107 -2.8216 -2.5306 -2.1060 -2.0960 -2.0779 -2.0695 -1.9741 -1.9262 -1.9236 -1.9183 -1.9094 -1.9086 -1.8961 -1.8657 -1.8646 -1.8547 -1.8538 -1.8134 -1.3901 -1.3733 -1.2408 -1.2061 -1.1876 -1.1775 -1.1772 -1.1648 -1.1647 -1.0640 -1.0603 -1.0580 -1.0127 -0.8735 -0.8703 -0.8664 -0.8556 -0.8318 -0.7916 -0.7902 -0.7620 -0.7185 -0.5847 -0.5599 -0.5590 -0.5343 -0.5165 -0.4315 -0.3454 -0.3425 -0.3371 -0.3322 -0.2601 -0.2555 -0.2504 -0.2457 -0.2287 -0.2262 -0.2236 -0.2143 -0.2073 -0.2014 -0.1586 -0.1542 -0.1502 -0.1187 -0.1042 -0.1033 -0.1026 -0.0715 -0.0382 -0.0381 -0.0380 -0.0366 0.0931 0.0961 0.0995 0.1189 0.1210 0.1314 0.1344 0.1360 0.1447 0.2988 0.3037 0.3272 0.3318 0.3737 0.4030 0.4125 0.4181 0.4523 0.4642 0.4728 0.4975 0.5127 0.5137 0.5197 0.5300 0.5417 0.6065 0.6286 0.6348 0.6423 0.6437 0.6535 0.6934 0.7373 0.7401 0.7434 0.7509 0.7610 0.7693 0.7998 0.8022 0.8137 0.8360 0.9139 0.9379 0.9477 0.9649 0.9682 0.9745 0.9777 0.9892 1.0753 1.0767 1.1540 1.1983 1.2775 1.2898 1.3029 1.3122 1.3212 1.3364 1.3371 1.3372 1.3382 1.3459 1.3567 1.3790 1.3809 1.3963 1.4035 1.4042 1.4158 1.4172 1.4354 1.4583 1.4957 1.5001 1.5032 1.5101 1.5196 1.5220 1.5297 1.5695 1.5825 1.5982 1.6192 1.6238 1.6269 1.6386 1.6426 1.6457 1.6499 1.6792 1.6984 1.7047 1.7067 1.7419 1.7442 1.7489 1.7643 1.7692 1.7760 1.7836 1.7954 1.8019 1.8287 1.8393 1.8441 1.8459 1.8492 1.9010 1.9085 1.9480 1.9604 1.9616 1.9846 1.9903 2.0490 2.0764 2.0865 2.0975 2.1065 2.1083 2.1120 2.1139 2.1178 2.1260 2.1306 2.1509 2.1894 2.1910 2.2021 2.2472 2.2785 2.3170 2.3939 2.4318 2.4346 2.4596 2.4865 2.4887 2.4935 2.5031 2.5113 2.5137 2.5193 2.5207 2.5297 2.5379 2.5466 2.5474 2.5729 2.5734 2.6268 2.6362 2.6429 2.6475 2.6510 2.6531 2.6593 2.7477 2.7688 2.7694 2.7762 2.7933 2.7980 2.8026 2.8068 2.8083 2.8196 2.9298 2.9799 2.9871 3.0126 3.0895 3.1140 3.1840 3.1942 3.2001 3.2201 3.4208 3.6613 3.6676 3.6748 3.7370 3.8950 3.9030 3.9073 3.9213 4.1690 4.1770 4.1966 4.2822 4.3910 5.0056 5.3427 5.3453 5.5573 5.5855 5.6263 5.8218 5.9868 6.4955 6.6855 6.7791 6.9556 6.9590 7.0413 7.0580 7.1356 7.2019 7.2019 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6409 -13.5594 -7.3135 -7.0734 -6.2327 -5.9344 -5.2814 -5.1961 -4.3174 -3.9612 -3.4326 -3.4319 -3.1103 -2.8287 -2.7432 -2.7244 -2.7232 -2.6254 -2.4292 -2.3373 -2.3296 -2.3034 -1.9425 -1.9400 -1.9172 -1.8921 -1.8708 -1.7753 -1.7171 -1.6777 -1.6733 -1.6681 -1.5190 -1.5021 -1.3494 -1.2309 -1.2251 -1.2119 -1.2056 -1.1867 -1.1018 -1.0752 -1.0697 -1.0660 -1.0475 -1.0429 -0.9995 -0.8762 -0.8649 -0.8158 -0.8040 -0.7872 -0.7766 -0.7725 -0.7620 -0.7511 -0.7496 -0.7038 -0.6973 -0.6836 -0.6714 -0.6611 -0.5991 -0.5471 -0.4934 -0.4698 -0.3748 -0.3511 -0.3476 -0.3320 -0.3169 -0.2810 -0.2741 -0.2570 -0.2381 -0.2284 -0.2240 -0.2225 -0.1860 -0.1143 -0.0089 0.0107 0.0180 0.0409 0.0463 0.0503 0.0655 0.0826 0.1212 0.1350 0.1361 0.1548 0.1710 0.1744 0.1806 0.1847 0.2715 0.2770 0.3018 0.3301 0.4202 0.4417 0.4555 0.4572 0.4666 0.4755 0.4898 0.4952 0.5108 0.5148 0.5285 0.5331 0.5662 0.5875 0.6232 0.6363 0.6402 0.6453 0.6914 0.6983 0.7284 0.7308 0.7336 0.7396 0.7682 0.7865 0.7929 0.8157 0.8204 0.8408 0.9124 0.9269 0.9342 0.9573 0.9649 0.9759 0.9848 1.0066 1.0757 1.0815 1.0828 1.1214 1.1252 1.1325 1.1401 1.1461 1.1633 1.1694 1.1816 1.1856 1.1951 1.2251 1.2383 1.2468 1.2566 1.3309 1.3349 1.3465 1.3536 1.3570 1.3777 1.4006 1.4036 1.4065 1.4160 1.4303 1.4942 1.4964 1.5104 1.5281 1.5421 1.5486 1.5661 1.5705 1.6005 1.6123 1.6361 1.6853 1.6985 1.7025 1.7067 1.7264 1.7528 1.7795 1.7948 1.8026 1.8195 1.8231 1.8397 1.8582 1.8634 1.8962 1.9145 1.9377 1.9487 1.9847 1.9886 1.9901 1.9988 2.0266 2.0482 2.0493 2.0598 2.0882 2.0959 2.1163 2.1180 2.1309 2.1585 2.1647 2.1811 2.1826 2.1895 2.1971 2.2015 2.2030 2.2226 2.2368 2.2817 2.2915 2.3312 2.3346 2.3401 2.3449 2.3606 2.3726 2.3797 2.3884 2.3962 2.4042 2.4105 2.4192 2.4272 2.4333 2.4477 2.4660 2.4956 2.4988 2.5127 2.5355 2.5533 2.5610 2.5633 2.5721 2.5769 2.5888 2.5940 2.6164 2.6185 2.6545 2.6584 2.6605 2.6825 2.7207 2.7708 2.8025 2.8095 2.8513 2.9001 2.9070 2.9191 2.9307 2.9356 3.0303 3.0451 3.0539 3.0985 3.1440 3.2538 3.4329 3.7916 3.8494 3.9658 4.1000 4.1141 4.1446 4.3140 4.5699 4.9367 5.0052 5.0545 5.3489 5.4225 5.4387 5.4472 5.5425 5.5908 5.8164 6.0137 6.2028 6.3215 6.3398 6.8336 6.8932 6.9145 7.0246 7.1537 7.2306 7.3391 7.3799 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6408 -13.5601 -7.3149 -7.0750 -5.9548 -5.8474 -4.9605 -4.8800 -4.8783 -4.0457 -4.0382 -3.9799 -3.6778 -3.2905 -2.9744 -2.8879 -2.6015 -2.3887 -2.2157 -2.1132 -2.1037 -1.7218 -1.7031 -1.6978 -1.6882 -1.6767 -1.6304 -1.6175 -1.6160 -1.5889 -1.5788 -1.5256 -1.5018 -1.4722 -1.2129 -1.2107 -1.2041 -1.1933 -1.1747 -1.1722 -1.0875 -1.0832 -1.0501 -1.0254 -1.0153 -1.0102 -0.9916 -0.9814 -0.9605 -0.9501 -0.9388 -0.9141 -0.8464 -0.8447 -0.8154 -0.7941 -0.7803 -0.7559 -0.7488 -0.6864 -0.6364 -0.6351 -0.6270 -0.5933 -0.5902 -0.5708 -0.5342 -0.5071 -0.4526 -0.4361 -0.3247 -0.3163 -0.2980 -0.2803 -0.2761 -0.2397 -0.2302 -0.2261 -0.1768 -0.1527 -0.1218 -0.0812 -0.0800 -0.0625 -0.0142 -0.0078 0.0673 0.0688 0.1312 0.1347 0.1583 0.1627 0.2081 0.2084 0.2905 0.3252 0.3569 0.3608 0.3659 0.3896 0.3986 0.3994 0.4217 0.4239 0.4421 0.5005 0.5071 0.5119 0.5181 0.5264 0.5395 0.5404 0.5453 0.5556 0.5826 0.6182 0.6390 0.7211 0.7396 0.7424 0.7524 0.7765 0.7901 0.7994 0.8127 0.8217 0.8336 0.8436 0.8568 0.8720 0.9117 0.9164 0.9464 0.9522 0.9531 0.9676 0.9778 0.9823 0.9846 0.9991 1.0276 1.0676 1.0984 1.1127 1.1232 1.1284 1.1375 1.1407 1.1488 1.1568 1.1578 1.1841 1.1892 1.2309 1.2409 1.2468 1.2486 1.2797 1.3572 1.3722 1.4014 1.4032 1.4339 1.4409 1.4455 1.4553 1.4594 1.4652 1.4864 1.4974 1.4991 1.5540 1.5621 1.5759 1.5797 1.5937 1.6131 1.6448 1.6526 1.6534 1.6572 1.6955 1.7149 1.7192 1.7365 1.7465 1.7478 1.8120 1.8514 1.8597 1.8633 1.8717 1.8831 1.9061 1.9100 1.9123 1.9247 1.9329 1.9380 1.9597 1.9652 2.0053 2.0279 2.0461 2.0473 2.0787 2.0877 2.0939 2.1235 2.1406 2.1451 2.1477 2.1565 2.1606 2.1781 2.1887 2.1965 2.2042 2.2236 2.2330 2.2522 2.2909 2.2912 2.3130 2.3624 2.3767 2.3938 2.4176 2.4410 2.4667 2.4713 2.4789 2.4921 2.4997 2.5056 2.5199 2.5232 2.5253 2.5298 2.5405 2.5618 2.6027 2.6119 2.6234 2.6299 2.6396 2.6481 2.6527 2.6584 2.6640 2.6697 2.6826 2.6881 2.7009 2.7081 2.7228 2.7338 2.7749 2.7850 2.7981 3.0124 3.0302 3.1342 3.1463 3.1531 3.4265 3.7133 3.7300 4.1571 4.1796 4.2118 4.3186 4.4281 4.4385 4.5836 4.6451 4.6548 4.6652 4.6998 4.8321 4.8581 4.8682 5.3453 5.6032 5.7811 5.8743 5.8987 5.9159 5.9591 6.1295 6.3117 6.3485 6.3522 6.4993 6.6347 6.6804 6.7937 6.8331 7.1184 7.1468 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6408 -13.5601 -7.3131 -7.0760 -6.2313 -5.9229 -5.2830 -5.1975 -4.3204 -3.9638 -3.4321 -3.4301 -3.1213 -2.8097 -2.7432 -2.7244 -2.7235 -2.6337 -2.4252 -2.3375 -2.3290 -2.3002 -1.9430 -1.9402 -1.9168 -1.8947 -1.8754 -1.7774 -1.7146 -1.6766 -1.6731 -1.6636 -1.5189 -1.5027 -1.3475 -1.2310 -1.2249 -1.2112 -1.2080 -1.1898 -1.1015 -1.0767 -1.0699 -1.0649 -1.0492 -1.0413 -0.9993 -0.8754 -0.8670 -0.8154 -0.8032 -0.7879 -0.7763 -0.7722 -0.7623 -0.7506 -0.7476 -0.7088 -0.6955 -0.6884 -0.6729 -0.6619 -0.6024 -0.5418 -0.4930 -0.4688 -0.3753 -0.3512 -0.3464 -0.3333 -0.3171 -0.2802 -0.2748 -0.2565 -0.2403 -0.2282 -0.2245 -0.2219 -0.1848 -0.1136 -0.0097 0.0123 0.0169 0.0403 0.0467 0.0499 0.0652 0.0836 0.1214 0.1348 0.1368 0.1545 0.1722 0.1745 0.1783 0.1837 0.2708 0.2774 0.3011 0.3294 0.4227 0.4416 0.4544 0.4584 0.4668 0.4738 0.4888 0.4971 0.5091 0.5141 0.5283 0.5319 0.5617 0.5909 0.6311 0.6346 0.6401 0.6443 0.6922 0.6980 0.7280 0.7315 0.7327 0.7404 0.7681 0.7854 0.7923 0.8139 0.8210 0.8419 0.9101 0.9271 0.9343 0.9567 0.9632 0.9756 0.9869 1.0066 1.0771 1.0797 1.0836 1.1162 1.1247 1.1334 1.1404 1.1439 1.1686 1.1720 1.1796 1.1845 1.1942 1.2284 1.2369 1.2510 1.2548 1.3309 1.3385 1.3474 1.3514 1.3581 1.3792 1.3967 1.4013 1.4059 1.4172 1.4283 1.4866 1.4947 1.5177 1.5286 1.5413 1.5490 1.5633 1.5769 1.6015 1.6122 1.6364 1.6839 1.6956 1.7019 1.7091 1.7242 1.7557 1.7762 1.7948 1.8002 1.8169 1.8256 1.8429 1.8591 1.8629 1.8957 1.9151 1.9370 1.9479 1.9791 1.9892 1.9899 1.9996 2.0250 2.0462 2.0511 2.0616 2.0895 2.0957 2.1153 2.1181 2.1292 2.1590 2.1654 2.1808 2.1838 2.1881 2.1973 2.1998 2.2041 2.2271 2.2391 2.2801 2.2954 2.3308 2.3320 2.3409 2.3456 2.3597 2.3727 2.3794 2.3855 2.3966 2.4011 2.4127 2.4227 2.4243 2.4329 2.4486 2.4665 2.4966 2.4993 2.5129 2.5346 2.5538 2.5593 2.5645 2.5716 2.5760 2.5885 2.5933 2.6166 2.6185 2.6546 2.6580 2.6622 2.6835 2.7206 2.7709 2.8033 2.8078 2.8511 2.8977 2.9088 2.9192 2.9288 2.9356 3.0237 3.0426 3.0533 3.1062 3.1471 3.2514 3.4351 3.7993 3.8401 3.9634 4.0761 4.1182 4.1495 4.3147 4.5759 4.9606 4.9979 5.0441 5.3468 5.3629 5.4350 5.4477 5.5516 5.6339 5.7651 6.0185 6.1973 6.3200 6.3355 6.8352 6.8742 6.9367 7.0038 7.1516 7.2517 7.3376 7.3941 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6408 -13.5600 -7.3148 -7.0750 -5.9533 -5.8491 -4.9620 -4.8810 -4.8760 -4.0440 -4.0369 -3.9808 -3.6804 -3.2929 -2.9664 -2.8872 -2.6116 -2.3863 -2.2149 -2.1112 -2.1050 -1.7196 -1.7025 -1.6960 -1.6880 -1.6778 -1.6333 -1.6182 -1.6150 -1.5868 -1.5805 -1.5269 -1.5018 -1.4725 -1.2149 -1.2072 -1.2042 -1.1927 -1.1748 -1.1731 -1.0881 -1.0779 -1.0494 -1.0287 -1.0152 -1.0090 -0.9885 -0.9814 -0.9577 -0.9521 -0.9388 -0.9172 -0.8465 -0.8460 -0.8158 -0.7968 -0.7805 -0.7571 -0.7481 -0.6873 -0.6405 -0.6341 -0.6289 -0.5975 -0.5903 -0.5644 -0.5252 -0.5080 -0.4549 -0.4373 -0.3244 -0.3212 -0.2976 -0.2780 -0.2772 -0.2374 -0.2313 -0.2200 -0.1770 -0.1515 -0.1197 -0.0828 -0.0810 -0.0627 -0.0179 -0.0111 0.0660 0.0698 0.1305 0.1349 0.1591 0.1606 0.2068 0.2071 0.2937 0.3224 0.3525 0.3617 0.3657 0.3902 0.3985 0.4017 0.4220 0.4281 0.4428 0.5000 0.5024 0.5067 0.5158 0.5293 0.5411 0.5445 0.5491 0.5545 0.5940 0.6049 0.6455 0.7219 0.7398 0.7428 0.7523 0.7878 0.7959 0.8052 0.8195 0.8221 0.8260 0.8296 0.8475 0.8727 0.9099 0.9242 0.9369 0.9491 0.9612 0.9684 0.9772 0.9844 0.9904 1.0054 1.0174 1.0587 1.0991 1.1119 1.1197 1.1264 1.1396 1.1407 1.1517 1.1568 1.1590 1.1892 1.1920 1.2250 1.2405 1.2466 1.2517 1.2786 1.3526 1.3765 1.3925 1.3956 1.4232 1.4486 1.4544 1.4567 1.4598 1.4641 1.4970 1.4979 1.5071 1.5468 1.5632 1.5712 1.5802 1.5956 1.6149 1.6424 1.6515 1.6536 1.6605 1.7057 1.7158 1.7210 1.7235 1.7415 1.7464 1.8053 1.8528 1.8582 1.8658 1.8717 1.8809 1.9036 1.9116 1.9141 1.9282 1.9310 1.9426 1.9606 1.9630 2.0073 2.0280 2.0445 2.0486 2.0847 2.0898 2.0983 2.1210 2.1388 2.1434 2.1478 2.1523 2.1581 2.1692 2.1938 2.2010 2.2054 2.2205 2.2324 2.2517 2.2894 2.2928 2.3141 2.3667 2.3768 2.3937 2.4146 2.4421 2.4646 2.4720 2.4793 2.4943 2.4982 2.5066 2.5205 2.5239 2.5253 2.5267 2.5391 2.5614 2.6059 2.6118 2.6222 2.6292 2.6374 2.6480 2.6521 2.6586 2.6667 2.6694 2.6797 2.6936 2.7009 2.7060 2.7199 2.7324 2.7781 2.7856 2.7925 3.0101 3.0339 3.1385 3.1455 3.1538 3.4140 3.7126 3.7271 4.1662 4.1717 4.2121 4.3558 4.4303 4.4413 4.5809 4.6350 4.6598 4.6765 4.6831 4.7922 4.8612 4.8701 5.3415 5.6718 5.7920 5.8863 5.8992 5.9132 5.9729 6.1358 6.2894 6.3446 6.3504 6.4709 6.5812 6.6835 6.7960 6.8073 7.1430 7.1524 the Fermi energy is 2.4554 ev ! total energy = -4875.92456007 Ry Harris-Foulkes estimate = -4875.92456007 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70468.74454462 Ry hartree contribution = 35773.74101065 Ry xc contribution = -2022.04046998 Ry ewald contribution = 31843.42474217 Ry Dispersion Correction = -2.24382847 Ry smearing contrib. (-TS) = -0.06146983 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell convergence has been achieved in 61 iterations negative rho (up, down): 6.405E-04 5.018E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004623 0.00043377 0.00785236 atom 2 type 1 force = -0.00040730 -0.00001742 0.00777520 atom 3 type 1 force = -0.00027320 0.00017454 0.00612464 atom 4 type 1 force = -0.00002638 0.00010536 0.00756478 atom 5 type 1 force = -0.00199937 0.00286633 -0.01311592 atom 6 type 1 force = -0.00253762 0.00248591 -0.01309260 atom 7 type 1 force = -0.00001867 -0.00020845 -0.00073547 atom 8 type 1 force = 0.00021783 -0.00078092 -0.00049366 atom 9 type 1 force = 0.00131487 0.00022397 0.00015227 atom 10 type 1 force = 0.00112429 -0.00045132 0.00111358 atom 11 type 1 force = 0.00097341 -0.00165179 0.00102766 atom 12 type 1 force = 0.00072433 -0.00104130 -0.00227795 atom 13 type 1 force = -0.00007097 -0.00027391 0.00785119 atom 14 type 1 force = 0.00021821 0.00002403 0.00783232 atom 15 type 1 force = -0.00020013 0.00000633 0.00637909 atom 16 type 1 force = -0.00003322 0.00005658 0.00633154 atom 17 type 1 force = -0.00225535 0.00180175 -0.01277584 atom 18 type 1 force = -0.00184222 0.00249112 -0.01234564 atom 19 type 1 force = 0.00018071 -0.00018635 0.00044713 atom 20 type 1 force = -0.00030439 0.00003087 -0.00094506 atom 21 type 1 force = 0.00083561 -0.00093906 -0.00093010 atom 22 type 1 force = 0.00156841 -0.00068525 0.00069398 atom 23 type 1 force = 0.00084589 -0.00102888 0.00128001 atom 24 type 1 force = 0.00112134 0.00014467 -0.00008917 atom 25 type 1 force = -0.00003108 -0.00019771 0.00781362 atom 26 type 1 force = 0.00037228 0.00002017 0.00781562 atom 27 type 1 force = 0.00005704 0.00024765 0.00620399 atom 28 type 1 force = -0.00009734 0.00016527 0.00638462 atom 29 type 1 force = -0.00237520 0.00226107 -0.01228159 atom 30 type 1 force = -0.00208994 0.00285919 -0.01302402 atom 31 type 1 force = 0.00045579 -0.00065138 -0.00065424 atom 32 type 1 force = 0.00078090 -0.00002910 -0.00032983 atom 33 type 1 force = -0.00011169 0.00091451 0.00148357 atom 34 type 1 force = 0.00096283 -0.00052044 -0.00028543 atom 35 type 1 force = 0.00181745 -0.00194136 0.00098562 atom 36 type 1 force = 0.00247484 -0.00088462 0.00066519 atom 37 type 1 force = -0.00002972 0.00031080 0.00778063 atom 38 type 1 force = -0.00025087 0.00001880 0.00781926 atom 39 type 1 force = -0.00001960 -0.00001302 0.00634508 atom 40 type 1 force = -0.00016327 0.00004336 0.00636410 atom 41 type 1 force = -0.00223971 0.00243467 -0.01250742 atom 42 type 1 force = -0.00263548 0.00243663 -0.01234217 atom 43 type 1 force = 0.00043632 -0.00020680 -0.00138928 atom 44 type 1 force = 0.00069795 0.00045486 -0.00049119 atom 45 type 1 force = 0.00141421 0.00001376 -0.00034411 atom 46 type 1 force = 0.00086175 -0.00316320 0.00088363 atom 47 type 1 force = 0.00069802 0.00024488 0.00033937 atom 48 type 1 force = 0.00062970 -0.00000642 0.00031625 atom 49 type 2 force = -0.00124387 -0.00037528 -0.00378652 atom 50 type 2 force = 0.00106612 -0.00035972 -0.00354988 atom 51 type 3 force = 0.00109747 -0.00075430 -0.00127142 atom 52 type 3 force = 0.00160766 -0.00401426 -0.00165096 atom 53 type 3 force = -0.00168072 -0.00186409 0.00113345 atom 54 type 3 force = -0.00157168 -0.00102450 -0.00405029 Total force = 0.012287 Total SCF correction = 0.000038 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.405E-04 5.018E-04 total stress (Ry/bohr**3) (kbar) P= -29.16 -0.00025475 0.00000046 0.00001383 -37.47 0.07 2.03 0.00000046 -0.00025610 -0.00002222 0.07 -37.67 -3.27 0.00001383 -0.00002222 -0.00008389 2.03 -3.27 -12.34 number of scf cycles = 43 number of bfgs steps = 42 energy old = -4875.9241886473 Ry energy new = -4875.9245600718 Ry CASE: energy _new < energy _old new trust radius = 0.0666345582 bohr new conv_thr = 0.0000000004 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.749335638 3.536458661 5.211222112 Ni 3.501880671 1.781896206 5.212833770 Ni 3.479307061 3.535719161 6.939551520 Ni 1.748413783 1.801612800 6.943824899 Ni 1.686560584 3.595327404 8.590015458 Ni 3.465201572 1.828723894 8.789045631 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.747882894 7.060083769 5.213843308 Ni 3.501012262 5.301426131 5.216335783 Ni 3.480978799 7.102844160 6.956763126 Ni 1.734958535 5.323607169 6.910905927 Ni 1.706575920 7.071940518 8.607950377 Ni 3.480012104 5.313961514 8.605216176 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.254916161 3.538390986 5.216536154 Ni 7.016638032 1.778665079 5.211030788 Ni 7.009196149 3.542899627 6.897520708 Ni 5.219748395 1.797393161 6.944065896 Ni 5.265999692 3.592420958 8.567914032 Ni 6.988532235 1.811219993 8.607970975 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.253886249 7.061266581 5.216704618 Ni 7.015225367 5.299472024 5.212140603 Ni 7.000818483 7.082710946 6.919764747 Ni 5.232835862 5.331469518 6.906083590 Ni 5.243208682 7.068083059 8.607724639 Ni 6.987756649 5.327590781 8.585123847 N 3.610087784 2.104169734 10.810053979 N 2.576331963 2.914054082 11.442816493 H 4.494850912 2.606611332 10.946285605 H 3.697981417 1.181090357 11.251132650 H 2.622962480 2.775727568 12.459412324 H 1.678983032 2.541411283 11.108040960 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001065 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001063 negative rho (up, down): 6.478E-04 5.168E-04 total cpu time spent up to now is 23666.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.206E-04 5.702E-04 total cpu time spent up to now is 23689.1 secs total energy = -4875.92473923 Ry Harris-Foulkes estimate = -4875.92495191 Ry estimated scf accuracy < 0.00110029 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 negative rho (up, down): 7.079E-04 5.574E-04 total cpu time spent up to now is 23697.1 secs total energy = -4875.92310869 Ry Harris-Foulkes estimate = -4875.92654612 Ry estimated scf accuracy < 0.25868983 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.3 negative rho (up, down): 7.059E-04 5.554E-04 total cpu time spent up to now is 23704.4 secs total energy = -4875.92419975 Ry Harris-Foulkes estimate = -4875.92556449 Ry estimated scf accuracy < 0.11151452 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.5 negative rho (up, down): 7.081E-04 5.578E-04 total cpu time spent up to now is 23711.8 secs total energy = -4875.92476127 Ry Harris-Foulkes estimate = -4875.92505251 Ry estimated scf accuracy < 0.01156642 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 negative rho (up, down): 6.894E-04 5.402E-04 total cpu time spent up to now is 23718.9 secs total energy = -4875.92489942 Ry Harris-Foulkes estimate = -4875.92493481 Ry estimated scf accuracy < 0.00066999 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.134E-04 total cpu time spent up to now is 23726.1 secs total energy = -4875.92488114 Ry Harris-Foulkes estimate = -4875.92499082 Ry estimated scf accuracy < 0.00220052 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.0 negative rho (up, down): 6.507E-04 5.097E-04 total cpu time spent up to now is 23733.9 secs total energy = -4875.92493003 Ry Harris-Foulkes estimate = -4875.92497877 Ry estimated scf accuracy < 0.00085446 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 negative rho (up, down): 6.477E-04 5.069E-04 total cpu time spent up to now is 23741.1 secs total energy = -4875.92495568 Ry Harris-Foulkes estimate = -4875.92496021 Ry estimated scf accuracy < 0.00007104 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 1.0 negative rho (up, down): 6.450E-04 5.060E-04 total cpu time spent up to now is 23748.3 secs total energy = -4875.92495809 Ry Harris-Foulkes estimate = -4875.92496418 Ry estimated scf accuracy < 0.00014527 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 1.1 negative rho (up, down): 6.436E-04 5.038E-04 total cpu time spent up to now is 23755.7 secs total energy = -4875.92495939 Ry Harris-Foulkes estimate = -4875.92496530 Ry estimated scf accuracy < 0.00008572 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 1.0 negative rho (up, down): 6.424E-04 5.030E-04 total cpu time spent up to now is 23762.8 secs total energy = -4875.92496255 Ry Harris-Foulkes estimate = -4875.92496345 Ry estimated scf accuracy < 0.00001664 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 2.0 negative rho (up, down): 6.417E-04 5.022E-04 total cpu time spent up to now is 23770.6 secs total energy = -4875.92496076 Ry Harris-Foulkes estimate = -4875.92496495 Ry estimated scf accuracy < 0.00013136 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 2.0 negative rho (up, down): 6.411E-04 5.018E-04 total cpu time spent up to now is 23778.5 secs total energy = -4875.92495598 Ry Harris-Foulkes estimate = -4875.92497050 Ry estimated scf accuracy < 0.00162706 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 2.0 negative rho (up, down): 6.403E-04 5.022E-04 total cpu time spent up to now is 23786.4 secs total energy = -4875.92496251 Ry Harris-Foulkes estimate = -4875.92496505 Ry estimated scf accuracy < 0.00010985 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 1.3 negative rho (up, down): 6.400E-04 5.021E-04 total cpu time spent up to now is 23794.1 secs total energy = -4875.92496392 Ry Harris-Foulkes estimate = -4875.92496469 Ry estimated scf accuracy < 0.00002368 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 1.0 negative rho (up, down): 6.398E-04 5.016E-04 total cpu time spent up to now is 23801.3 secs total energy = -4875.92496415 Ry Harris-Foulkes estimate = -4875.92496459 Ry estimated scf accuracy < 0.00000583 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.396E-04 5.016E-04 total cpu time spent up to now is 23808.5 secs total energy = -4875.92496405 Ry Harris-Foulkes estimate = -4875.92496476 Ry estimated scf accuracy < 0.00001377 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.395E-04 5.014E-04 total cpu time spent up to now is 23815.7 secs total energy = -4875.92496439 Ry Harris-Foulkes estimate = -4875.92496446 Ry estimated scf accuracy < 0.00000126 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.013E-04 total cpu time spent up to now is 23822.9 secs total energy = -4875.92496441 Ry Harris-Foulkes estimate = -4875.92496447 Ry estimated scf accuracy < 0.00000090 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 2.0 negative rho (up, down): 6.394E-04 5.013E-04 total cpu time spent up to now is 23830.9 secs total energy = -4875.92496440 Ry Harris-Foulkes estimate = -4875.92496450 Ry estimated scf accuracy < 0.00000175 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.012E-04 total cpu time spent up to now is 23838.1 secs total energy = -4875.92496445 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000065 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.011E-04 total cpu time spent up to now is 23845.2 secs total energy = -4875.92496447 Ry Harris-Foulkes estimate = -4875.92496447 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 1.1 negative rho (up, down): 6.393E-04 5.011E-04 total cpu time spent up to now is 23852.4 secs total energy = -4875.92496447 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000044 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.011E-04 total cpu time spent up to now is 23859.7 secs total energy = -4875.92496447 Ry Harris-Foulkes estimate = -4875.92496449 Ry estimated scf accuracy < 0.00000148 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.011E-04 total cpu time spent up to now is 23866.7 secs total energy = -4875.92496445 Ry Harris-Foulkes estimate = -4875.92496450 Ry estimated scf accuracy < 0.00000294 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.010E-04 total cpu time spent up to now is 23873.9 secs total energy = -4875.92496447 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.010E-04 total cpu time spent up to now is 23881.0 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.010E-04 total cpu time spent up to now is 23888.1 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.010E-04 total cpu time spent up to now is 23895.3 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.91E-12, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23902.5 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.91E-12, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23909.6 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496449 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.91E-12, avg # of iterations = 1.1 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23917.0 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496449 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.91E-12, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23924.1 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23931.4 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496449 Ry estimated scf accuracy < 0.00000088 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23938.5 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496449 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23945.7 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496449 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 23953.0 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496449 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23960.1 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.91E-12, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23967.3 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.56E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.010E-04 total cpu time spent up to now is 23974.4 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 23981.6 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 6.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 23988.7 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 23995.8 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24003.0 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24010.1 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 1.0E-08 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24017.2 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24024.3 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24031.5 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 6.9E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24038.6 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24045.7 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24052.8 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.77E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24059.9 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 8.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.70E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24067.0 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.70E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24074.2 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 4.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.70E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24081.3 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.70E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24088.6 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.70E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24095.8 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 6.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24102.9 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24110.0 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24117.2 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 7.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24124.3 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 7.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24131.5 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 5.2E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24138.5 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 7.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24145.7 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24152.8 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 total cpu time spent up to now is 24159.9 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 8.0E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.394E-04 5.009E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7156 constr: 0.0000 atom: 2 charge: 7.3483 magn: 0.7165 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6511 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6538 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6147 constr: 0.0000 atom: 6 charge: 7.3419 magn: 0.6198 constr: 0.0000 atom: 7 charge: 7.3317 magn: 0.6076 constr: 0.0000 atom: 8 charge: 7.3320 magn: 0.6198 constr: 0.0000 atom: 9 charge: 7.2860 magn: 0.6352 constr: 0.0000 atom: 10 charge: 7.2890 magn: 0.6293 constr: 0.0000 atom: 11 charge: 7.0341 magn: 0.6784 constr: 0.0000 atom: 12 charge: 7.1930 magn: 0.5801 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6506 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6450 constr: 0.0000 atom: 17 charge: 7.3418 magn: 0.6179 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6083 constr: 0.0000 atom: 19 charge: 7.3319 magn: 0.6113 constr: 0.0000 atom: 20 charge: 7.3314 magn: 0.6177 constr: 0.0000 atom: 21 charge: 7.3058 magn: 0.6312 constr: 0.0000 atom: 22 charge: 7.2689 magn: 0.6249 constr: 0.0000 atom: 23 charge: 7.2590 magn: 0.7015 constr: 0.0000 atom: 24 charge: 7.2542 magn: 0.6896 constr: 0.0000 atom: 25 charge: 7.3481 magn: 0.7198 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6512 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6451 constr: 0.0000 atom: 29 charge: 7.3418 magn: 0.6121 constr: 0.0000 atom: 30 charge: 7.3417 magn: 0.6215 constr: 0.0000 atom: 31 charge: 7.3335 magn: 0.6073 constr: 0.0000 atom: 32 charge: 7.3310 magn: 0.6191 constr: 0.0000 atom: 33 charge: 7.2828 magn: 0.6292 constr: 0.0000 atom: 34 charge: 7.3132 magn: 0.6353 constr: 0.0000 atom: 35 charge: 7.2584 magn: 0.6833 constr: 0.0000 atom: 36 charge: 7.2882 magn: 0.6814 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7181 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7186 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6504 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6443 constr: 0.0000 atom: 41 charge: 7.3418 magn: 0.6123 constr: 0.0000 atom: 42 charge: 7.3418 magn: 0.6114 constr: 0.0000 atom: 43 charge: 7.3340 magn: 0.6093 constr: 0.0000 atom: 44 charge: 7.3313 magn: 0.6203 constr: 0.0000 atom: 45 charge: 7.3042 magn: 0.6314 constr: 0.0000 atom: 46 charge: 7.2934 magn: 0.6298 constr: 0.0000 atom: 47 charge: 7.2579 magn: 0.7001 constr: 0.0000 atom: 48 charge: 7.2493 magn: 0.6993 constr: 0.0000 atom: 49 charge: 0.1767 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.2398 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0125 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0691 magn: 0.0001 constr: 0.0000 atom: 53 charge: 0.0729 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6731 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 24167.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6522 -13.5653 -7.3363 -7.0677 -6.5346 -5.9353 -5.5594 -4.2391 -3.7014 -3.6967 -3.6911 -3.6837 -3.0467 -2.9463 -2.9423 -2.9335 -2.8653 -2.6342 -2.4456 -2.4358 -2.4261 -2.4195 -2.2500 -2.2223 -2.2215 -2.1676 -2.1673 -2.1642 -2.1230 -2.1228 -2.0353 -2.0327 -2.0291 -1.9572 -1.7807 -1.7718 -1.7595 -1.7241 -1.7240 -1.5424 -1.5041 -1.4985 -1.4983 -1.4287 -1.3799 -1.3762 -1.3722 -1.3572 -1.3564 -1.3443 -1.2420 -1.2381 -1.2259 -1.2206 -1.2077 -1.1994 -1.0312 -0.9434 -0.9409 -0.9372 -0.9341 -0.9304 -0.9264 -0.9255 -0.9216 -0.7982 -0.7924 -0.7911 -0.7880 -0.7875 -0.7822 -0.7749 -0.7725 -0.7650 -0.7628 -0.7058 -0.7039 -0.7020 -0.7003 -0.6815 -0.6801 -0.6786 -0.6413 -0.5988 -0.5898 -0.5897 -0.5882 -0.5858 -0.5053 -0.4162 -0.4106 -0.4100 -0.3884 -0.3598 -0.3513 -0.3490 -0.3391 -0.2313 -0.2228 -0.2208 -0.2112 -0.1967 -0.1622 -0.1514 -0.1466 -0.1401 -0.0797 -0.0727 -0.0707 -0.0654 -0.0604 -0.0568 -0.0501 -0.0382 0.0036 0.0220 0.0295 0.0376 0.0496 0.0623 0.0721 0.0808 0.0935 0.1530 0.1646 0.1742 0.1750 0.1858 0.1941 0.2003 0.2250 0.3188 0.3245 0.3278 0.3517 0.3647 0.3663 0.4974 0.5177 0.5213 0.5408 0.5466 0.5973 0.6205 0.6212 0.6214 0.6217 0.6508 0.6605 0.6786 0.6864 0.6906 0.7061 0.7111 0.7184 0.7201 0.7286 0.7541 0.7902 0.8007 0.8185 0.8345 0.8361 0.8478 0.8730 0.9004 0.9024 0.9068 0.9119 0.9273 0.9329 0.9353 0.9377 0.9385 0.9737 0.9808 0.9998 1.0095 1.0193 1.0279 1.0315 1.0357 1.0406 1.0486 1.0901 1.1117 1.1146 1.1215 1.1399 1.1426 1.1523 1.1528 1.1622 1.1920 1.1932 1.1956 1.2027 1.2544 1.2966 1.3034 1.3094 1.3450 1.3488 1.3621 1.3639 1.3674 1.3690 1.3735 1.3767 1.3796 1.3877 1.4797 1.5267 1.5325 1.5348 1.5481 1.5614 1.5667 1.5719 1.5845 1.6239 1.6400 1.6746 1.6782 1.7044 1.7119 1.7131 1.7171 1.7286 1.7339 1.7376 1.7703 1.7711 1.7878 1.8002 1.8028 1.8593 1.8673 1.8702 1.8789 1.8825 1.8855 1.8917 1.8922 1.8980 1.9053 1.9180 1.9878 1.9882 2.0008 2.0056 2.0099 2.0124 2.0182 2.0202 2.0405 2.0433 2.0801 2.2749 2.2767 2.6106 2.6209 2.6269 2.6378 2.6629 2.6853 2.7136 2.7602 3.2266 3.2506 3.2605 3.2721 3.3485 3.4032 3.4219 3.4309 3.4376 3.7372 3.7463 3.7667 3.9348 4.3466 5.0057 5.3089 5.3162 5.3219 5.3406 5.3798 5.6040 5.9827 6.5169 6.5830 6.6904 6.8691 6.8729 6.9587 6.9772 7.0036 7.0038 7.0736 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6521 -13.5654 -7.3381 -7.0664 -6.1856 -5.9166 -5.2370 -5.1540 -4.2854 -3.9353 -3.4430 -3.4416 -3.1214 -2.8960 -2.8214 -2.8070 -2.8014 -2.7055 -2.5563 -2.5478 -2.5064 -2.4723 -2.2638 -2.2527 -2.2055 -2.1256 -2.1009 -2.0426 -2.0404 -1.9399 -1.9181 -1.9076 -1.8943 -1.8576 -1.7152 -1.6644 -1.6437 -1.6211 -1.6106 -1.5859 -1.5707 -1.5650 -1.5458 -1.4586 -1.4355 -1.3721 -1.3402 -1.3369 -1.3298 -1.3250 -1.3100 -1.2905 -1.2747 -1.2342 -1.2267 -1.2139 -1.1854 -1.1715 -1.1534 -1.1341 -1.1330 -1.1220 -1.0689 -1.0567 -1.0433 -0.9641 -0.8827 -0.8754 -0.8080 -0.8033 -0.7721 -0.7597 -0.7565 -0.7512 -0.7465 -0.7407 -0.7335 -0.7264 -0.6794 -0.6086 -0.5731 -0.5485 -0.5313 -0.5171 -0.4976 -0.4766 -0.4567 -0.4508 -0.3951 -0.3856 -0.3612 -0.3566 -0.3552 -0.3484 -0.3227 -0.3154 -0.3002 -0.2843 -0.2511 -0.2144 -0.2071 -0.1462 -0.1029 -0.1013 -0.0807 -0.0756 -0.0717 -0.0641 -0.0577 -0.0486 -0.0337 -0.0239 -0.0004 0.0121 0.0512 0.0648 0.0752 0.0950 0.0994 0.1176 0.1439 0.1501 0.1555 0.1634 0.1655 0.1716 0.2014 0.2136 0.2618 0.2742 0.2897 0.2959 0.2980 0.3059 0.3140 0.3218 0.3503 0.3554 0.3712 0.4573 0.4644 0.4844 0.4933 0.5147 0.5159 0.5195 0.5311 0.5323 0.5404 0.5589 0.5644 0.5726 0.6014 0.6063 0.6635 0.7243 0.7309 0.7484 0.7562 0.7576 0.7737 0.7778 0.7872 0.7877 0.7941 0.8048 0.8118 0.8341 0.9129 0.9276 0.9343 0.9366 0.9689 0.9850 0.9893 1.0001 1.0474 1.0611 1.0675 1.0720 1.0872 1.1081 1.1349 1.1505 1.1555 1.1781 1.1816 1.2014 1.2402 1.2497 1.2702 1.2774 1.2898 1.3004 1.3128 1.3148 1.3261 1.3391 1.3435 1.3516 1.3685 1.3842 1.4069 1.4098 1.4136 1.4244 1.4281 1.4356 1.4518 1.5045 1.5109 1.5215 1.5255 1.5357 1.5424 1.5473 1.5524 1.5800 1.6002 1.6013 1.6282 1.6322 1.6349 1.6411 1.6739 1.6934 1.7009 1.7065 1.7103 1.7114 1.7270 1.7310 1.7369 1.7485 1.7540 1.7605 1.7690 1.7884 1.7964 1.8096 1.8143 1.8209 1.8248 1.8312 1.8382 1.8557 1.8595 1.8887 1.8945 1.9027 1.9035 1.9210 1.9406 1.9878 2.0132 2.0218 2.0363 2.0527 2.1141 2.2908 2.2973 2.3389 2.3442 2.4928 2.5000 2.5397 2.5727 2.5812 2.7473 2.9683 3.5206 3.5680 3.7226 3.7525 3.7925 3.8586 4.0508 4.1902 4.7387 4.8235 4.9291 5.0989 5.1084 5.1355 5.2965 5.3631 5.4284 5.6470 5.7775 6.1492 6.2106 6.3338 6.6779 6.8156 6.8565 6.9529 7.0357 7.1305 7.2769 7.3598 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6520 -13.5661 -7.3395 -7.0679 -5.9322 -5.8080 -4.9206 -4.8441 -4.8420 -4.0304 -4.0220 -3.9719 -3.6661 -3.3423 -3.0276 -2.9385 -2.7100 -2.5563 -2.3426 -2.2862 -2.2769 -2.0451 -2.0201 -2.0191 -2.0084 -1.9670 -1.9398 -1.9167 -1.8794 -1.8671 -1.8510 -1.8366 -1.8039 -1.7656 -1.6281 -1.6253 -1.6009 -1.5927 -1.5611 -1.5601 -1.5400 -1.4816 -1.4724 -1.4675 -1.4551 -1.4498 -1.4258 -1.4144 -1.3922 -1.3876 -1.3782 -1.3610 -1.3298 -1.3279 -1.3237 -1.3179 -1.2738 -1.2438 -1.2375 -1.2157 -1.1651 -1.1609 -1.0326 -1.0304 -1.0003 -0.9921 -0.9752 -0.9119 -0.9031 -0.8637 -0.8557 -0.8418 -0.7934 -0.7841 -0.7764 -0.7530 -0.7229 -0.7113 -0.6101 -0.5789 -0.5621 -0.5605 -0.5568 -0.5502 -0.5358 -0.5142 -0.4763 -0.4631 -0.4520 -0.4501 -0.4458 -0.3903 -0.3701 -0.3692 -0.2703 -0.2378 -0.2352 -0.1804 -0.1584 -0.1451 -0.1344 -0.1053 -0.0983 -0.0945 -0.0766 -0.0661 -0.0578 -0.0415 -0.0246 -0.0056 -0.0018 0.0035 0.0055 0.0102 0.0825 0.0881 0.1141 0.1192 0.1316 0.1411 0.1488 0.1544 0.1709 0.1807 0.1865 0.2075 0.2120 0.2276 0.2354 0.2523 0.2704 0.2803 0.2862 0.2974 0.3007 0.3317 0.3396 0.3443 0.3497 0.3620 0.4246 0.4507 0.4673 0.4805 0.4873 0.5087 0.5109 0.5364 0.5545 0.5643 0.5787 0.5791 0.5848 0.5898 0.5988 0.6149 0.6298 0.6720 0.7256 0.7329 0.7803 0.7815 0.7876 0.8036 0.8124 0.8181 0.8224 0.8273 0.8343 0.8442 0.8474 0.8882 0.9124 0.9236 0.9420 0.9515 0.9872 1.0015 1.0091 1.0107 1.0214 1.0843 1.0897 1.0922 1.1097 1.1264 1.1429 1.1736 1.1830 1.1847 1.2197 1.2287 1.2309 1.2342 1.2475 1.2540 1.2555 1.2581 1.2866 1.3026 1.3057 1.3447 1.3549 1.4050 1.4065 1.4191 1.4220 1.4282 1.4313 1.4613 1.4712 1.4817 1.4853 1.4876 1.5035 1.5157 1.5222 1.5342 1.5476 1.5541 1.5903 1.6116 1.6370 1.6507 1.6656 1.6709 1.7155 1.7354 1.7400 1.7541 1.7632 1.7769 1.7778 1.7806 1.7979 1.8060 1.8079 1.8129 1.8193 1.8249 1.8401 1.8606 1.8770 1.8783 1.8883 1.8935 1.8964 1.8983 1.9071 1.9108 1.9136 1.9183 1.9264 1.9305 1.9345 1.9622 1.9961 2.0015 2.0108 2.0551 2.4924 2.5589 2.6062 2.6078 2.7124 3.0543 3.2702 3.2868 3.7053 3.7212 3.9182 4.0266 4.0378 4.0506 4.3007 4.3250 4.3990 4.4125 4.4469 4.5900 4.5947 4.6400 5.2793 5.4707 5.6254 5.6402 5.6594 5.6794 5.7567 6.0275 6.0803 6.0815 6.2276 6.4635 6.5146 6.5849 6.6333 6.6912 6.9361 6.9659 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6521 -13.5661 -7.3377 -7.0688 -6.1840 -5.9058 -5.2385 -5.1554 -4.2883 -3.9378 -3.4418 -3.4407 -3.1323 -2.8789 -2.8212 -2.8069 -2.8013 -2.7114 -2.5559 -2.5479 -2.5069 -2.4655 -2.2639 -2.2531 -2.2038 -2.1255 -2.1053 -2.0450 -2.0406 -1.9405 -1.9185 -1.9077 -1.8941 -1.8521 -1.7131 -1.6650 -1.6435 -1.6209 -1.6111 -1.5847 -1.5751 -1.5650 -1.5454 -1.4578 -1.4392 -1.3730 -1.3384 -1.3364 -1.3302 -1.3252 -1.3094 -1.2895 -1.2750 -1.2344 -1.2258 -1.2132 -1.1849 -1.1728 -1.1534 -1.1396 -1.1318 -1.1222 -1.0702 -1.0561 -1.0433 -0.9643 -0.8837 -0.8740 -0.8074 -0.8031 -0.7731 -0.7619 -0.7571 -0.7515 -0.7448 -0.7412 -0.7352 -0.7264 -0.6811 -0.6029 -0.5729 -0.5477 -0.5297 -0.5212 -0.4979 -0.4768 -0.4547 -0.4517 -0.3957 -0.3863 -0.3612 -0.3560 -0.3539 -0.3480 -0.3231 -0.3174 -0.3024 -0.2834 -0.2528 -0.2150 -0.2073 -0.1446 -0.1026 -0.0995 -0.0797 -0.0755 -0.0741 -0.0642 -0.0588 -0.0498 -0.0330 -0.0242 -0.0047 0.0154 0.0544 0.0642 0.0746 0.0960 0.0994 0.1144 0.1448 0.1521 0.1550 0.1631 0.1663 0.1713 0.2016 0.2138 0.2595 0.2736 0.2888 0.2949 0.2990 0.3057 0.3149 0.3230 0.3470 0.3577 0.3717 0.4561 0.4649 0.4851 0.4934 0.5141 0.5157 0.5200 0.5301 0.5340 0.5389 0.5594 0.5660 0.5686 0.6011 0.6096 0.6635 0.7224 0.7374 0.7470 0.7543 0.7605 0.7750 0.7765 0.7866 0.7882 0.7945 0.8038 0.8085 0.8328 0.9125 0.9273 0.9340 0.9380 0.9694 0.9818 0.9866 1.0060 1.0483 1.0607 1.0694 1.0721 1.0873 1.1076 1.1348 1.1521 1.1570 1.1689 1.1851 1.2001 1.2418 1.2503 1.2701 1.2795 1.2896 1.2984 1.3139 1.3158 1.3267 1.3381 1.3439 1.3524 1.3621 1.3837 1.4059 1.4108 1.4140 1.4238 1.4283 1.4365 1.4519 1.5045 1.5105 1.5195 1.5261 1.5347 1.5427 1.5464 1.5521 1.5828 1.6004 1.6074 1.6270 1.6319 1.6352 1.6400 1.6736 1.6930 1.7008 1.7059 1.7093 1.7120 1.7274 1.7307 1.7371 1.7478 1.7538 1.7605 1.7713 1.7868 1.7965 1.8098 1.8149 1.8209 1.8252 1.8303 1.8382 1.8522 1.8595 1.8892 1.8968 1.9024 1.9035 1.9197 1.9412 1.9883 2.0148 2.0201 2.0373 2.0527 2.1139 2.2893 2.2993 2.3390 2.3434 2.4885 2.5030 2.5252 2.5778 2.5888 2.7463 2.9701 3.5297 3.5570 3.7259 3.7492 3.7899 3.8383 4.0500 4.2017 4.7525 4.8096 4.9393 5.0996 5.1061 5.1354 5.2254 5.3731 5.4631 5.6084 5.7891 6.1313 6.2103 6.3240 6.6691 6.8467 6.8618 6.9067 7.0476 7.1569 7.2934 7.3461 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6520 -13.5660 -7.3393 -7.0678 -5.9308 -5.8096 -4.9221 -4.8455 -4.8393 -4.0288 -4.0204 -3.9728 -3.6688 -3.3447 -3.0192 -2.9374 -2.7218 -2.5529 -2.3426 -2.2839 -2.2779 -2.0415 -2.0203 -2.0194 -2.0116 -1.9669 -1.9375 -1.9184 -1.8786 -1.8683 -1.8482 -1.8382 -1.8039 -1.7659 -1.6283 -1.6249 -1.6022 -1.5874 -1.5632 -1.5601 -1.5399 -1.4833 -1.4753 -1.4626 -1.4538 -1.4507 -1.4265 -1.4129 -1.3923 -1.3896 -1.3783 -1.3596 -1.3297 -1.3279 -1.3238 -1.3183 -1.2742 -1.2450 -1.2378 -1.2167 -1.1641 -1.1629 -1.0335 -1.0306 -1.0004 -0.9914 -0.9761 -0.9125 -0.9016 -0.8652 -0.8532 -0.8429 -0.7975 -0.7821 -0.7742 -0.7531 -0.7206 -0.7098 -0.6082 -0.5776 -0.5605 -0.5588 -0.5564 -0.5510 -0.5357 -0.5214 -0.4774 -0.4619 -0.4540 -0.4517 -0.4476 -0.3895 -0.3707 -0.3703 -0.2666 -0.2405 -0.2347 -0.1804 -0.1605 -0.1474 -0.1341 -0.1052 -0.0955 -0.0928 -0.0799 -0.0691 -0.0589 -0.0387 -0.0265 -0.0060 -0.0017 0.0056 0.0086 0.0096 0.0931 0.0978 0.1029 0.1170 0.1254 0.1477 0.1561 0.1641 0.1734 0.1820 0.1919 0.2011 0.2107 0.2123 0.2277 0.2489 0.2689 0.2793 0.2805 0.2962 0.3129 0.3335 0.3389 0.3474 0.3498 0.3658 0.4226 0.4525 0.4651 0.4791 0.4863 0.5078 0.5128 0.5380 0.5563 0.5706 0.5795 0.5810 0.5842 0.5880 0.6001 0.6127 0.6238 0.6677 0.7204 0.7369 0.7711 0.7785 0.7811 0.8036 0.8133 0.8141 0.8261 0.8368 0.8391 0.8442 0.8605 0.8919 0.9146 0.9198 0.9332 0.9575 0.9889 1.0029 1.0045 1.0089 1.0274 1.0810 1.0954 1.1037 1.1076 1.1109 1.1398 1.1753 1.1806 1.1867 1.2141 1.2285 1.2322 1.2348 1.2459 1.2535 1.2568 1.2599 1.2871 1.3009 1.3033 1.3457 1.3539 1.4063 1.4079 1.4192 1.4232 1.4308 1.4338 1.4613 1.4767 1.4827 1.4843 1.4885 1.4957 1.5161 1.5219 1.5342 1.5377 1.5540 1.5896 1.6130 1.6409 1.6520 1.6670 1.6730 1.7156 1.7342 1.7391 1.7505 1.7625 1.7768 1.7791 1.7812 1.7985 1.8057 1.8079 1.8124 1.8192 1.8232 1.8396 1.8605 1.8776 1.8792 1.8884 1.8924 1.8962 1.8991 1.9055 1.9094 1.9140 1.9167 1.9281 1.9313 1.9367 1.9594 1.9989 2.0023 2.0099 2.0509 2.4889 2.5632 2.6024 2.6083 2.7192 3.0409 3.2701 3.2836 3.7126 3.7156 3.9179 4.0321 4.0480 4.0745 4.3010 4.3172 4.3882 4.4310 4.4457 4.5682 4.5927 4.6127 5.2770 5.5378 5.6253 5.6462 5.6626 5.6810 5.7846 6.0225 6.0801 6.0884 6.1941 6.4056 6.5295 6.5882 6.5998 6.6913 6.9549 6.9587 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6425 -13.5603 -7.3315 -7.0610 -6.5852 -5.9393 -5.6040 -4.2724 -3.7078 -3.7056 -3.7002 -3.6931 -3.0095 -2.9252 -2.9214 -2.9129 -2.8224 -2.5323 -2.1083 -2.0990 -2.0803 -2.0726 -1.9759 -1.9273 -1.9240 -1.9197 -1.9114 -1.9109 -1.8973 -1.8682 -1.8674 -1.8560 -1.8552 -1.8147 -1.3918 -1.3751 -1.2419 -1.2084 -1.1882 -1.1797 -1.1795 -1.1660 -1.1659 -1.0657 -1.0620 -1.0605 -1.0146 -0.8756 -0.8715 -0.8680 -0.8583 -0.8342 -0.7934 -0.7919 -0.7627 -0.7196 -0.5922 -0.5614 -0.5597 -0.5363 -0.5214 -0.4320 -0.3488 -0.3443 -0.3397 -0.3350 -0.2613 -0.2567 -0.2527 -0.2474 -0.2302 -0.2286 -0.2242 -0.2173 -0.2105 -0.2052 -0.1597 -0.1550 -0.1520 -0.1201 -0.1051 -0.1046 -0.1038 -0.0740 -0.0394 -0.0392 -0.0391 -0.0378 0.0921 0.0948 0.0983 0.1168 0.1208 0.1301 0.1339 0.1352 0.1440 0.2968 0.3011 0.3254 0.3294 0.3732 0.4020 0.4101 0.4155 0.4517 0.4633 0.4732 0.4959 0.5114 0.5124 0.5180 0.5281 0.5391 0.6053 0.6262 0.6322 0.6392 0.6414 0.6506 0.6935 0.7356 0.7386 0.7420 0.7492 0.7595 0.7660 0.7986 0.8009 0.8126 0.8356 0.9139 0.9363 0.9466 0.9635 0.9664 0.9727 0.9751 0.9871 1.0738 1.0750 1.1546 1.2000 1.2763 1.2900 1.3023 1.3113 1.3178 1.3353 1.3360 1.3360 1.3370 1.3452 1.3555 1.3779 1.3789 1.3952 1.4027 1.4032 1.4146 1.4159 1.4344 1.4592 1.4950 1.4990 1.5015 1.5087 1.5190 1.5209 1.5287 1.5685 1.5801 1.5960 1.6183 1.6226 1.6257 1.6375 1.6420 1.6445 1.6484 1.6782 1.6974 1.7029 1.7053 1.7408 1.7444 1.7478 1.7634 1.7671 1.7742 1.7829 1.7950 1.8000 1.8284 1.8384 1.8429 1.8444 1.8475 1.9002 1.9074 1.9475 1.9594 1.9609 1.9835 1.9892 2.0488 2.0745 2.0837 2.0965 2.1051 2.1073 2.1099 2.1121 2.1155 2.1245 2.1287 2.1500 2.1884 2.1899 2.2007 2.2462 2.2775 2.3166 2.3926 2.4302 2.4330 2.4589 2.4853 2.4873 2.4922 2.5021 2.5101 2.5129 2.5177 2.5196 2.5282 2.5365 2.5460 2.5467 2.5719 2.5724 2.6255 2.6358 2.6420 2.6465 2.6501 2.6519 2.6576 2.7458 2.7675 2.7683 2.7739 2.7923 2.7966 2.8014 2.8064 2.8077 2.8188 2.9288 2.9792 2.9860 3.0100 3.0891 3.1128 3.1830 3.1934 3.1991 3.2191 3.4193 3.6601 3.6669 3.6728 3.7358 3.8940 3.9019 3.9059 3.9194 4.1684 4.1759 4.1955 4.2815 4.3912 5.0089 5.3409 5.3432 5.5564 5.5850 5.6259 5.8215 5.9882 6.4961 6.6845 6.7787 6.9529 6.9566 7.0422 7.0539 7.1372 7.2007 7.2008 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6425 -13.5604 -7.3335 -7.0595 -6.2344 -5.9184 -5.2829 -5.1984 -4.3191 -3.9620 -3.4351 -3.4344 -3.1113 -2.8306 -2.7451 -2.7266 -2.7258 -2.6265 -2.4308 -2.3391 -2.3320 -2.3055 -1.9444 -1.9415 -1.9185 -1.8945 -1.8727 -1.7769 -1.7194 -1.6796 -1.6755 -1.6695 -1.5206 -1.5040 -1.3511 -1.2327 -1.2277 -1.2133 -1.2076 -1.1884 -1.1042 -1.0763 -1.0717 -1.0681 -1.0484 -1.0444 -1.0011 -0.8779 -0.8665 -0.8179 -0.8062 -0.7896 -0.7782 -0.7742 -0.7643 -0.7534 -0.7519 -0.7057 -0.6986 -0.6852 -0.6729 -0.6626 -0.6009 -0.5562 -0.4950 -0.4717 -0.3754 -0.3524 -0.3492 -0.3334 -0.3187 -0.2822 -0.2754 -0.2585 -0.2393 -0.2294 -0.2268 -0.2248 -0.1870 -0.1156 -0.0101 0.0091 0.0166 0.0388 0.0442 0.0477 0.0646 0.0811 0.1201 0.1336 0.1345 0.1535 0.1692 0.1728 0.1794 0.1843 0.2703 0.2752 0.3001 0.3273 0.4193 0.4402 0.4536 0.4555 0.4643 0.4734 0.4882 0.4935 0.5099 0.5137 0.5267 0.5317 0.5628 0.5859 0.6220 0.6347 0.6388 0.6434 0.6893 0.6971 0.7267 0.7295 0.7319 0.7382 0.7677 0.7855 0.7915 0.8138 0.8185 0.8396 0.9107 0.9259 0.9329 0.9556 0.9624 0.9752 0.9838 1.0054 1.0740 1.0803 1.0814 1.1214 1.1241 1.1313 1.1389 1.1450 1.1627 1.1679 1.1806 1.1846 1.1929 1.2252 1.2368 1.2454 1.2554 1.3294 1.3337 1.3451 1.3524 1.3557 1.3762 1.3996 1.4025 1.4054 1.4149 1.4289 1.4929 1.4954 1.5093 1.5275 1.5411 1.5475 1.5652 1.5698 1.5992 1.6114 1.6356 1.6839 1.6979 1.7006 1.7058 1.7254 1.7511 1.7779 1.7937 1.8018 1.8175 1.8230 1.8386 1.8575 1.8616 1.8945 1.9138 1.9371 1.9472 1.9832 1.9874 1.9888 1.9979 2.0256 2.0472 2.0484 2.0578 2.0864 2.0951 2.1154 2.1167 2.1297 2.1573 2.1636 2.1800 2.1815 2.1882 2.1956 2.2009 2.2019 2.2217 2.2352 2.2803 2.2893 2.3301 2.3330 2.3386 2.3434 2.3595 2.3717 2.3788 2.3871 2.3948 2.4027 2.4098 2.4179 2.4262 2.4321 2.4465 2.4648 2.4942 2.4975 2.5113 2.5342 2.5525 2.5599 2.5622 2.5709 2.5759 2.5872 2.5926 2.6158 2.6175 2.6532 2.6571 2.6594 2.6809 2.7196 2.7694 2.8016 2.8088 2.8500 2.8991 2.9058 2.9182 2.9297 2.9342 3.0291 3.0444 3.0528 3.0975 3.1430 3.2532 3.4317 3.7909 3.8486 3.9639 4.0992 4.1135 4.1433 4.3130 4.5692 4.9369 5.0055 5.0532 5.3479 5.4221 5.4378 5.4471 5.5415 5.5912 5.8158 6.0136 6.2039 6.3206 6.3404 6.8336 6.8921 6.9148 7.0237 7.1520 7.2295 7.3400 7.3805 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6424 -13.5611 -7.3349 -7.0609 -5.9435 -5.8440 -4.9621 -4.8826 -4.8807 -4.0473 -4.0401 -3.9824 -3.6786 -3.2922 -2.9757 -2.8891 -2.6018 -2.3904 -2.2172 -2.1161 -2.1061 -1.7234 -1.7047 -1.7003 -1.6909 -1.6787 -1.6328 -1.6193 -1.6182 -1.5911 -1.5802 -1.5281 -1.5029 -1.4734 -1.2149 -1.2132 -1.2058 -1.1951 -1.1767 -1.1738 -1.0900 -1.0843 -1.0522 -1.0270 -1.0181 -1.0114 -0.9932 -0.9826 -0.9625 -0.9524 -0.9417 -0.9162 -0.8478 -0.8460 -0.8172 -0.7957 -0.7818 -0.7589 -0.7511 -0.6879 -0.6381 -0.6370 -0.6294 -0.5962 -0.5919 -0.5789 -0.5359 -0.5083 -0.4543 -0.4378 -0.3265 -0.3171 -0.2989 -0.2814 -0.2773 -0.2408 -0.2313 -0.2271 -0.1780 -0.1540 -0.1235 -0.0825 -0.0809 -0.0633 -0.0152 -0.0089 0.0661 0.0677 0.1282 0.1330 0.1569 0.1607 0.2068 0.2071 0.2889 0.3229 0.3544 0.3576 0.3641 0.3887 0.3973 0.3978 0.4198 0.4220 0.4408 0.4988 0.5060 0.5105 0.5159 0.5249 0.5386 0.5394 0.5440 0.5540 0.5820 0.6158 0.6394 0.7200 0.7382 0.7412 0.7520 0.7730 0.7889 0.7984 0.8117 0.8207 0.8311 0.8404 0.8556 0.8713 0.9109 0.9158 0.9449 0.9507 0.9520 0.9649 0.9764 0.9803 0.9832 0.9996 1.0250 1.0669 1.0978 1.1114 1.1212 1.1268 1.1364 1.1388 1.1471 1.1556 1.1564 1.1825 1.1872 1.2293 1.2399 1.2458 1.2475 1.2780 1.3565 1.3704 1.4003 1.4023 1.4327 1.4397 1.4438 1.4540 1.4589 1.4641 1.4854 1.4962 1.4979 1.5525 1.5612 1.5742 1.5783 1.5925 1.6122 1.6438 1.6514 1.6525 1.6562 1.6952 1.7139 1.7176 1.7351 1.7450 1.7466 1.8109 1.8504 1.8587 1.8626 1.8707 1.8816 1.9051 1.9089 1.9112 1.9235 1.9321 1.9369 1.9581 1.9643 2.0041 2.0267 2.0451 2.0462 2.0781 2.0865 2.0923 2.1219 2.1394 2.1444 2.1462 2.1552 2.1591 2.1768 2.1878 2.1951 2.2030 2.2226 2.2315 2.2508 2.2890 2.2901 2.3119 2.3612 2.3752 2.3926 2.4166 2.4395 2.4653 2.4704 2.4774 2.4911 2.4988 2.5043 2.5188 2.5220 2.5239 2.5287 2.5391 2.5608 2.6021 2.6104 2.6218 2.6282 2.6383 2.6469 2.6517 2.6578 2.6628 2.6689 2.6819 2.6871 2.7001 2.7066 2.7220 2.7330 2.7742 2.7839 2.7971 3.0114 3.0294 3.1333 3.1448 3.1517 3.4258 3.7121 3.7288 4.1564 4.1773 4.2104 4.3185 4.4269 4.4379 4.5820 4.6446 4.6545 4.6648 4.6975 4.8318 4.8566 4.8665 5.3467 5.6017 5.7820 5.8729 5.8975 5.9144 5.9596 6.1286 6.3115 6.3472 6.3506 6.5014 6.6357 6.6819 6.7926 6.8316 7.1184 7.1464 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6424 -13.5611 -7.3331 -7.0620 -6.2331 -5.9066 -5.2844 -5.2000 -4.3221 -3.9647 -3.4344 -3.4328 -3.1224 -2.8114 -2.7449 -2.7269 -2.7259 -2.6350 -2.4268 -2.3393 -2.3312 -2.3023 -1.9448 -1.9417 -1.9182 -1.8969 -1.8775 -1.7789 -1.7167 -1.6789 -1.6747 -1.6653 -1.5205 -1.5045 -1.3492 -1.2331 -1.2269 -1.2130 -1.2101 -1.1916 -1.1039 -1.0779 -1.0717 -1.0672 -1.0500 -1.0433 -1.0009 -0.8772 -0.8685 -0.8176 -0.8053 -0.7902 -0.7779 -0.7738 -0.7645 -0.7531 -0.7497 -0.7111 -0.6970 -0.6900 -0.6743 -0.6636 -0.6044 -0.5500 -0.4947 -0.4708 -0.3759 -0.3527 -0.3476 -0.3347 -0.3190 -0.2816 -0.2760 -0.2577 -0.2415 -0.2293 -0.2273 -0.2241 -0.1859 -0.1149 -0.0108 0.0100 0.0160 0.0386 0.0447 0.0469 0.0644 0.0819 0.1204 0.1334 0.1352 0.1532 0.1705 0.1728 0.1775 0.1831 0.2697 0.2757 0.2994 0.3265 0.4220 0.4402 0.4526 0.4571 0.4642 0.4721 0.4870 0.4954 0.5083 0.5130 0.5266 0.5308 0.5581 0.5897 0.6298 0.6329 0.6386 0.6423 0.6907 0.6964 0.7265 0.7302 0.7311 0.7388 0.7673 0.7843 0.7909 0.8125 0.8191 0.8399 0.9085 0.9260 0.9329 0.9544 0.9624 0.9737 0.9864 1.0055 1.0758 1.0785 1.0816 1.1155 1.1248 1.1319 1.1393 1.1430 1.1675 1.1710 1.1783 1.1830 1.1929 1.2275 1.2356 1.2497 1.2536 1.3295 1.3370 1.3457 1.3502 1.3563 1.3777 1.3953 1.4003 1.4049 1.4161 1.4272 1.4866 1.4931 1.5159 1.5280 1.5403 1.5480 1.5625 1.5751 1.6008 1.6110 1.6356 1.6826 1.6948 1.7008 1.7080 1.7233 1.7545 1.7742 1.7937 1.7991 1.8162 1.8249 1.8425 1.8582 1.8614 1.8941 1.9142 1.9363 1.9464 1.9777 1.9879 1.9885 1.9986 2.0240 2.0454 2.0500 2.0597 2.0879 2.0953 2.1141 2.1170 2.1278 2.1577 2.1641 2.1797 2.1826 2.1873 2.1958 2.1984 2.2036 2.2263 2.2377 2.2787 2.2933 2.3291 2.3306 2.3396 2.3440 2.3587 2.3718 2.3785 2.3841 2.3952 2.3998 2.4117 2.4218 2.4230 2.4317 2.4474 2.4654 2.4953 2.4978 2.5116 2.5333 2.5527 2.5579 2.5636 2.5705 2.5750 2.5870 2.5920 2.6160 2.6175 2.6531 2.6571 2.6610 2.6819 2.7194 2.7693 2.8025 2.8074 2.8497 2.8968 2.9076 2.9183 2.9278 2.9343 3.0227 3.0419 3.0521 3.1052 3.1460 3.2502 3.4341 3.7983 3.8387 3.9619 4.0754 4.1171 4.1485 4.3135 4.5751 4.9604 4.9984 5.0430 5.3460 5.3629 5.4335 5.4463 5.5517 5.6334 5.7646 6.0176 6.1981 6.3200 6.3346 6.8354 6.8756 6.9363 7.0030 7.1522 7.2505 7.3386 7.3941 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6424 -13.5611 -7.3348 -7.0609 -5.9417 -5.8461 -4.9636 -4.8835 -4.8784 -4.0455 -4.0387 -3.9834 -3.6814 -3.2948 -2.9671 -2.8882 -2.6131 -2.3878 -2.2162 -2.1139 -2.1073 -1.7212 -1.7039 -1.6991 -1.6907 -1.6800 -1.6353 -1.6197 -1.6175 -1.5888 -1.5820 -1.5293 -1.5028 -1.4736 -1.2172 -1.2094 -1.2062 -1.1946 -1.1766 -1.1747 -1.0902 -1.0801 -1.0511 -1.0299 -1.0176 -1.0103 -0.9903 -0.9826 -0.9601 -0.9541 -0.9410 -0.9201 -0.8478 -0.8473 -0.8176 -0.7987 -0.7819 -0.7596 -0.7501 -0.6889 -0.6425 -0.6361 -0.6315 -0.6009 -0.5918 -0.5702 -0.5285 -0.5091 -0.4557 -0.4394 -0.3250 -0.3227 -0.2985 -0.2792 -0.2784 -0.2387 -0.2329 -0.2207 -0.1782 -0.1529 -0.1212 -0.0839 -0.0813 -0.0641 -0.0186 -0.0127 0.0650 0.0684 0.1282 0.1322 0.1575 0.1589 0.2057 0.2059 0.2922 0.3202 0.3501 0.3585 0.3640 0.3893 0.3974 0.3999 0.4198 0.4260 0.4415 0.4990 0.5011 0.5059 0.5137 0.5273 0.5397 0.5431 0.5476 0.5532 0.5925 0.6035 0.6454 0.7211 0.7386 0.7409 0.7509 0.7864 0.7926 0.8041 0.8176 0.8199 0.8246 0.8275 0.8476 0.8718 0.9095 0.9226 0.9358 0.9486 0.9586 0.9674 0.9758 0.9828 0.9885 1.0038 1.0158 1.0582 1.0982 1.1106 1.1184 1.1248 1.1380 1.1392 1.1500 1.1556 1.1574 1.1873 1.1912 1.2235 1.2397 1.2456 1.2500 1.2770 1.3518 1.3746 1.3923 1.3954 1.4236 1.4467 1.4524 1.4550 1.4589 1.4630 1.4957 1.4966 1.5043 1.5456 1.5620 1.5702 1.5781 1.5943 1.6143 1.6421 1.6502 1.6525 1.6591 1.7044 1.7151 1.7196 1.7222 1.7404 1.7455 1.8041 1.8517 1.8575 1.8645 1.8710 1.8791 1.9031 1.9107 1.9133 1.9269 1.9303 1.9407 1.9593 1.9618 2.0063 2.0268 2.0432 2.0475 2.0830 2.0896 2.0971 2.1194 2.1375 2.1420 2.1465 2.1514 2.1572 2.1682 2.1923 2.1994 2.2042 2.2191 2.2313 2.2504 2.2880 2.2912 2.3128 2.3652 2.3755 2.3924 2.4138 2.4406 2.4634 2.4711 2.4778 2.4932 2.4972 2.5052 2.5193 2.5228 2.5239 2.5255 2.5380 2.5603 2.6045 2.6106 2.6207 2.6279 2.6364 2.6470 2.6512 2.6579 2.6655 2.6682 2.6790 2.6925 2.6999 2.7049 2.7189 2.7317 2.7771 2.7844 2.7921 3.0094 3.0331 3.1370 3.1444 3.1521 3.4134 3.7118 3.7258 4.1646 4.1702 4.2109 4.3557 4.4290 4.4405 4.5798 4.6344 4.6593 4.6756 4.6825 4.7908 4.8595 4.8679 5.3435 5.6696 5.7932 5.8848 5.8977 5.9126 5.9738 6.1356 6.2887 6.3433 6.3485 6.4691 6.5846 6.6854 6.7947 6.8066 7.1432 7.1518 the Fermi energy is 2.4542 ev ! total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92496448 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70479.74950938 Ry hartree contribution = 35779.22057492 Ry xc contribution = -2022.04360340 Ry ewald contribution = 31848.95328524 Ry Dispersion Correction = -2.24428789 Ry smearing contrib. (-TS) = -0.06142398 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell convergence has been achieved in 67 iterations negative rho (up, down): 6.394E-04 5.009E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004389 0.00042228 0.00785592 atom 2 type 1 force = -0.00040416 -0.00001501 0.00777294 atom 3 type 1 force = -0.00027704 0.00018152 0.00613704 atom 4 type 1 force = -0.00001865 0.00010098 0.00758538 atom 5 type 1 force = -0.00181114 0.00292280 -0.01305382 atom 6 type 1 force = -0.00240279 0.00227613 -0.01323105 atom 7 type 1 force = -0.00009961 0.00018297 -0.00091309 atom 8 type 1 force = 0.00016535 -0.00080735 -0.00018812 atom 9 type 1 force = 0.00183684 0.00105867 -0.00012953 atom 10 type 1 force = 0.00098118 -0.00139691 0.00098683 atom 11 type 1 force = 0.00083309 -0.00163297 0.00104700 atom 12 type 1 force = 0.00013666 -0.00116571 -0.00232065 atom 13 type 1 force = -0.00006837 -0.00026837 0.00785569 atom 14 type 1 force = 0.00022158 0.00001782 0.00784394 atom 15 type 1 force = -0.00020539 -0.00000300 0.00639871 atom 16 type 1 force = -0.00002035 0.00004525 0.00635451 atom 17 type 1 force = -0.00205443 0.00160645 -0.01287493 atom 18 type 1 force = -0.00184199 0.00235925 -0.01224335 atom 19 type 1 force = -0.00011786 0.00034005 0.00001756 atom 20 type 1 force = -0.00029431 -0.00077849 -0.00179848 atom 21 type 1 force = 0.00098118 -0.00031999 -0.00094301 atom 22 type 1 force = 0.00093358 -0.00131856 0.00117739 atom 23 type 1 force = 0.00006096 -0.00092611 0.00108897 atom 24 type 1 force = 0.00120378 0.00109594 -0.00031764 atom 25 type 1 force = -0.00002608 -0.00021196 0.00781578 atom 26 type 1 force = 0.00037012 0.00002236 0.00781593 atom 27 type 1 force = 0.00006872 0.00024735 0.00621374 atom 28 type 1 force = -0.00009913 0.00016357 0.00639156 atom 29 type 1 force = -0.00225644 0.00234425 -0.01222182 atom 30 type 1 force = -0.00184772 0.00260640 -0.01290934 atom 31 type 1 force = 0.00013401 -0.00059819 -0.00114529 atom 32 type 1 force = 0.00045167 -0.00039223 -0.00060397 atom 33 type 1 force = -0.00040754 0.00166042 0.00294959 atom 34 type 1 force = 0.00111653 -0.00076240 -0.00012003 atom 35 type 1 force = 0.00181036 -0.00109128 0.00012484 atom 36 type 1 force = 0.00214478 -0.00092766 0.00077116 atom 37 type 1 force = -0.00002688 0.00031989 0.00779336 atom 38 type 1 force = -0.00025700 0.00001463 0.00783585 atom 39 type 1 force = -0.00000486 -0.00002177 0.00635835 atom 40 type 1 force = -0.00016124 0.00003723 0.00636302 atom 41 type 1 force = -0.00214699 0.00220958 -0.01238308 atom 42 type 1 force = -0.00250496 0.00229439 -0.01222402 atom 43 type 1 force = 0.00048221 0.00055449 -0.00220403 atom 44 type 1 force = 0.00101151 0.00032218 -0.00143116 atom 45 type 1 force = 0.00140619 -0.00000481 0.00016213 atom 46 type 1 force = 0.00107566 -0.00415502 0.00236910 atom 47 type 1 force = 0.00133172 0.00034167 0.00050901 atom 48 type 1 force = 0.00118584 -0.00062589 0.00095589 atom 49 type 2 force = -0.00209030 0.00104065 -0.00516922 atom 50 type 2 force = -0.00107132 -0.00225984 -0.00308991 atom 51 type 3 force = 0.00256087 -0.00106572 -0.00184216 atom 52 type 3 force = 0.00161726 -0.00438312 -0.00062458 atom 53 type 3 force = -0.00166427 -0.00135153 0.00144836 atom 54 type 3 force = 0.00010303 -0.00030528 -0.00401729 Total force = 0.014357 Total SCF correction = 0.000064 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.394E-04 5.009E-04 total stress (Ry/bohr**3) (kbar) P= -29.11 -0.00025456 0.00000031 0.00001312 -37.45 0.05 1.93 0.00000031 -0.00025605 -0.00002126 0.05 -37.67 -3.13 0.00001312 -0.00002126 -0.00008310 1.93 -3.13 -12.22 number of scf cycles = 44 number of bfgs steps = 43 energy old = -4875.9245600718 Ry energy new = -4875.9249644840 Ry CASE: energy _new < energy _old new trust radius = 0.0999518373 bohr new conv_thr = 0.0000000004 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.753510869 3.533534178 5.210074545 Ni 3.504507085 1.777970409 5.210300971 Ni 3.483499603 3.527607721 6.939765926 Ni 1.754995323 1.799817896 6.944783070 Ni 1.686254812 3.592949017 8.587997253 Ni 3.478141617 1.830264430 8.786201497 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.750798704 7.057355383 5.214382796 Ni 3.502032630 5.301271081 5.216942907 Ni 3.484188185 7.095443441 6.955191983 Ni 1.742066614 5.321024163 6.909246203 Ni 1.719962565 7.065353670 8.608154899 Ni 3.486835769 5.297957108 8.605443408 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.256502114 3.535298432 5.216299369 Ni 7.021505117 1.777013427 5.209500054 Ni 7.013281042 3.536611866 6.891529833 Ni 5.223811247 1.793076908 6.940947437 Ni 5.276807362 3.580477260 8.572650182 Ni 6.998042048 1.802400858 8.605308501 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.256536651 7.057204556 5.217335278 Ni 7.017293385 5.298238292 5.214320032 Ni 7.006696522 7.081805794 6.916957101 Ni 5.234348776 5.325722266 6.901522517 Ni 5.241207748 7.062794157 8.603400521 Ni 6.987142839 5.329333897 8.574937599 N 3.600178135 2.084751606 10.808058618 N 2.561813338 2.895398392 11.434078041 H 4.482878134 2.581396973 10.974834500 H 3.670172057 1.150774164 11.231432467 H 2.588188608 2.737868384 12.446960452 H 1.666302587 2.530671862 11.084361712 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001063 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001058 negative rho (up, down): 7.455E-04 5.182E-04 total cpu time spent up to now is 24199.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.5 negative rho (up, down): 2.664E-03 2.475E-03 total cpu time spent up to now is 24221.6 secs total energy = -4875.92484067 Ry Harris-Foulkes estimate = -4875.92545567 Ry estimated scf accuracy < 0.00276448 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-07, avg # of iterations = 6.0 negative rho (up, down): 2.217E-03 2.029E-03 total cpu time spent up to now is 24233.9 secs total energy = -4875.92025876 Ry Harris-Foulkes estimate = -4875.93004606 Ry estimated scf accuracy < 0.73658634 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.60E-07, avg # of iterations = 8.6 negative rho (up, down): 1.908E-03 1.721E-03 total cpu time spent up to now is 24250.8 secs total energy = -4875.92339531 Ry Harris-Foulkes estimate = -4875.92712584 Ry estimated scf accuracy < 0.30448064 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-07, avg # of iterations = 1.4 negative rho (up, down): 1.700E-03 1.513E-03 total cpu time spent up to now is 24258.2 secs total energy = -4875.92496448 Ry Harris-Foulkes estimate = -4875.92570531 Ry estimated scf accuracy < 0.02926052 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.60E-07, avg # of iterations = 1.0 negative rho (up, down): 1.459E-03 1.282E-03 total cpu time spent up to now is 24265.4 secs total energy = -4875.92532445 Ry Harris-Foulkes estimate = -4875.92539577 Ry estimated scf accuracy < 0.00138385 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.0 negative rho (up, down): 1.119E-03 9.751E-04 total cpu time spent up to now is 24272.5 secs total energy = -4875.92530987 Ry Harris-Foulkes estimate = -4875.92550982 Ry estimated scf accuracy < 0.00436063 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.0 negative rho (up, down): 9.894E-04 8.507E-04 total cpu time spent up to now is 24280.4 secs total energy = -4875.92539556 Ry Harris-Foulkes estimate = -4875.92552684 Ry estimated scf accuracy < 0.00234701 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.0 negative rho (up, down): 8.952E-04 7.551E-04 total cpu time spent up to now is 24287.6 secs total energy = -4875.92546716 Ry Harris-Foulkes estimate = -4875.92547851 Ry estimated scf accuracy < 0.00020837 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-08, avg # of iterations = 1.0 negative rho (up, down): 8.256E-04 6.889E-04 total cpu time spent up to now is 24294.7 secs total energy = -4875.92547606 Ry Harris-Foulkes estimate = -4875.92548823 Ry estimated scf accuracy < 0.00031931 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-08, avg # of iterations = 1.0 negative rho (up, down): 7.735E-04 6.339E-04 total cpu time spent up to now is 24301.9 secs total energy = -4875.92548160 Ry Harris-Foulkes estimate = -4875.92549146 Ry estimated scf accuracy < 0.00017533 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-08, avg # of iterations = 1.0 negative rho (up, down): 7.359E-04 5.962E-04 total cpu time spent up to now is 24309.1 secs total energy = -4875.92548848 Ry Harris-Foulkes estimate = -4875.92548950 Ry estimated scf accuracy < 0.00003527 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 1.8 negative rho (up, down): 7.086E-04 5.684E-04 total cpu time spent up to now is 24317.0 secs total energy = -4875.92548804 Ry Harris-Foulkes estimate = -4875.92549263 Ry estimated scf accuracy < 0.00010571 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 1.9 negative rho (up, down): 6.902E-04 5.482E-04 total cpu time spent up to now is 24324.9 secs total energy = -4875.92548591 Ry Harris-Foulkes estimate = -4875.92549456 Ry estimated scf accuracy < 0.00041235 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 1.0 negative rho (up, down): 6.750E-04 5.372E-04 total cpu time spent up to now is 24332.1 secs total energy = -4875.92548531 Ry Harris-Foulkes estimate = -4875.92549825 Ry estimated scf accuracy < 0.00132614 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 1.0 negative rho (up, down): 6.661E-04 5.298E-04 total cpu time spent up to now is 24339.2 secs total energy = -4875.92548755 Ry Harris-Foulkes estimate = -4875.92549957 Ry estimated scf accuracy < 0.00067406 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 1.0 negative rho (up, down): 6.569E-04 5.191E-04 total cpu time spent up to now is 24346.3 secs total energy = -4875.92549332 Ry Harris-Foulkes estimate = -4875.92549454 Ry estimated scf accuracy < 0.00001687 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.513E-04 5.135E-04 total cpu time spent up to now is 24353.4 secs total energy = -4875.92549284 Ry Harris-Foulkes estimate = -4875.92549546 Ry estimated scf accuracy < 0.00004480 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.483E-04 5.115E-04 total cpu time spent up to now is 24360.6 secs total energy = -4875.92549311 Ry Harris-Foulkes estimate = -4875.92549592 Ry estimated scf accuracy < 0.00005656 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.445E-04 5.068E-04 total cpu time spent up to now is 24367.8 secs total energy = -4875.92549456 Ry Harris-Foulkes estimate = -4875.92549468 Ry estimated scf accuracy < 0.00000187 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 1.1 negative rho (up, down): 6.427E-04 5.054E-04 total cpu time spent up to now is 24375.0 secs total energy = -4875.92549458 Ry Harris-Foulkes estimate = -4875.92549486 Ry estimated scf accuracy < 0.00000629 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 2.0 negative rho (up, down): 6.411E-04 5.039E-04 total cpu time spent up to now is 24382.9 secs total energy = -4875.92549469 Ry Harris-Foulkes estimate = -4875.92549494 Ry estimated scf accuracy < 0.00000438 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 1.0 negative rho (up, down): 6.398E-04 5.024E-04 total cpu time spent up to now is 24390.0 secs total energy = -4875.92549485 Ry Harris-Foulkes estimate = -4875.92549488 Ry estimated scf accuracy < 0.00000120 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 1.0 negative rho (up, down): 6.391E-04 5.018E-04 total cpu time spent up to now is 24397.2 secs total energy = -4875.92549487 Ry Harris-Foulkes estimate = -4875.92549494 Ry estimated scf accuracy < 0.00000333 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 1.0 negative rho (up, down): 6.383E-04 5.008E-04 total cpu time spent up to now is 24404.4 secs total energy = -4875.92549483 Ry Harris-Foulkes estimate = -4875.92549498 Ry estimated scf accuracy < 0.00001185 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 5.002E-04 total cpu time spent up to now is 24411.5 secs total energy = -4875.92549453 Ry Harris-Foulkes estimate = -4875.92549530 Ry estimated scf accuracy < 0.00004596 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 5.001E-04 total cpu time spent up to now is 24418.7 secs total energy = -4875.92549484 Ry Harris-Foulkes estimate = -4875.92549509 Ry estimated scf accuracy < 0.00000761 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 1.0 negative rho (up, down): 6.373E-04 4.998E-04 total cpu time spent up to now is 24425.8 secs total energy = -4875.92549497 Ry Harris-Foulkes estimate = -4875.92549499 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.72E-11, avg # of iterations = 1.0 negative rho (up, down): 6.371E-04 4.995E-04 total cpu time spent up to now is 24433.0 secs total energy = -4875.92549499 Ry Harris-Foulkes estimate = -4875.92549499 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.370E-04 4.993E-04 total cpu time spent up to now is 24440.2 secs total energy = -4875.92549499 Ry Harris-Foulkes estimate = -4875.92549501 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.369E-04 4.992E-04 total cpu time spent up to now is 24447.4 secs total energy = -4875.92549501 Ry Harris-Foulkes estimate = -4875.92549501 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 1.0 negative rho (up, down): 6.368E-04 4.991E-04 total cpu time spent up to now is 24454.5 secs total energy = -4875.92549501 Ry Harris-Foulkes estimate = -4875.92549501 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.367E-04 4.989E-04 total cpu time spent up to now is 24461.7 secs total energy = -4875.92549501 Ry Harris-Foulkes estimate = -4875.92549502 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 1.0 negative rho (up, down): 6.367E-04 4.989E-04 total cpu time spent up to now is 24468.9 secs total energy = -4875.92549502 Ry Harris-Foulkes estimate = -4875.92549502 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.367E-04 4.988E-04 total cpu time spent up to now is 24476.1 secs total energy = -4875.92549501 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 0.00000308 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.367E-04 4.988E-04 total cpu time spent up to now is 24483.2 secs total energy = -4875.92549502 Ry Harris-Foulkes estimate = -4875.92549502 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.988E-04 total cpu time spent up to now is 24490.4 secs total energy = -4875.92549502 Ry Harris-Foulkes estimate = -4875.92549502 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.988E-04 total cpu time spent up to now is 24497.5 secs total energy = -4875.92549502 Ry Harris-Foulkes estimate = -4875.92549502 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.987E-04 total cpu time spent up to now is 24504.7 secs total energy = -4875.92549502 Ry Harris-Foulkes estimate = -4875.92549502 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.987E-04 total cpu time spent up to now is 24512.0 secs total energy = -4875.92549502 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 7.2E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.987E-04 total cpu time spent up to now is 24519.2 secs total energy = -4875.92549502 Ry Harris-Foulkes estimate = -4875.92549502 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.987E-04 total cpu time spent up to now is 24526.4 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.987E-04 total cpu time spent up to now is 24533.8 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.987E-04 total cpu time spent up to now is 24541.0 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.987E-04 total cpu time spent up to now is 24548.2 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 4.8E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.987E-04 total cpu time spent up to now is 24555.3 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24562.4 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24569.6 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24576.7 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24583.9 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.89E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24591.0 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.89E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24598.1 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.89E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24605.3 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24612.4 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24619.7 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24626.8 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24634.0 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24641.1 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24648.2 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24655.6 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24662.7 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24669.8 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 9.7E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24677.0 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 6.9E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 total cpu time spent up to now is 24684.2 secs total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 6.1E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 4.986E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7156 constr: 0.0000 atom: 2 charge: 7.3483 magn: 0.7165 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6509 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6538 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6147 constr: 0.0000 atom: 6 charge: 7.3420 magn: 0.6197 constr: 0.0000 atom: 7 charge: 7.3322 magn: 0.6077 constr: 0.0000 atom: 8 charge: 7.3317 magn: 0.6202 constr: 0.0000 atom: 9 charge: 7.2885 magn: 0.6348 constr: 0.0000 atom: 10 charge: 7.2912 magn: 0.6303 constr: 0.0000 atom: 11 charge: 7.0293 magn: 0.6772 constr: 0.0000 atom: 12 charge: 7.2006 magn: 0.5785 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6504 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6449 constr: 0.0000 atom: 17 charge: 7.3419 magn: 0.6179 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6080 constr: 0.0000 atom: 19 charge: 7.3331 magn: 0.6110 constr: 0.0000 atom: 20 charge: 7.3320 magn: 0.6177 constr: 0.0000 atom: 21 charge: 7.3081 magn: 0.6318 constr: 0.0000 atom: 22 charge: 7.2700 magn: 0.6248 constr: 0.0000 atom: 23 charge: 7.2643 magn: 0.7009 constr: 0.0000 atom: 24 charge: 7.2592 magn: 0.6895 constr: 0.0000 atom: 25 charge: 7.3481 magn: 0.7197 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6510 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6450 constr: 0.0000 atom: 29 charge: 7.3418 magn: 0.6118 constr: 0.0000 atom: 30 charge: 7.3417 magn: 0.6214 constr: 0.0000 atom: 31 charge: 7.3342 magn: 0.6071 constr: 0.0000 atom: 32 charge: 7.3315 magn: 0.6187 constr: 0.0000 atom: 33 charge: 7.2798 magn: 0.6281 constr: 0.0000 atom: 34 charge: 7.3135 magn: 0.6338 constr: 0.0000 atom: 35 charge: 7.2703 magn: 0.6850 constr: 0.0000 atom: 36 charge: 7.2909 magn: 0.6811 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7181 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7186 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6503 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6442 constr: 0.0000 atom: 41 charge: 7.3418 magn: 0.6118 constr: 0.0000 atom: 42 charge: 7.3418 magn: 0.6111 constr: 0.0000 atom: 43 charge: 7.3353 magn: 0.6095 constr: 0.0000 atom: 44 charge: 7.3327 magn: 0.6206 constr: 0.0000 atom: 45 charge: 7.3043 magn: 0.6308 constr: 0.0000 atom: 46 charge: 7.2925 magn: 0.6289 constr: 0.0000 atom: 47 charge: 7.2545 magn: 0.6999 constr: 0.0000 atom: 48 charge: 7.2361 magn: 0.6973 constr: 0.0000 atom: 49 charge: 0.1615 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.2254 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0118 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0711 magn: 0.0000 constr: 0.0000 atom: 53 charge: 0.0658 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6978 magn: -0.0011 constr: 0.0000 total cpu time spent up to now is 24691.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6565 -13.5723 -7.3616 -7.0594 -6.5377 -5.9141 -5.5596 -4.2401 -3.7048 -3.7002 -3.6946 -3.6878 -3.0534 -2.9481 -2.9439 -2.9363 -2.8669 -2.6426 -2.4482 -2.4392 -2.4293 -2.4239 -2.2526 -2.2259 -2.2250 -2.1701 -2.1697 -2.1657 -2.1248 -2.1245 -2.0367 -2.0334 -2.0313 -1.9593 -1.7826 -1.7737 -1.7628 -1.7271 -1.7269 -1.5443 -1.5045 -1.4999 -1.4996 -1.4303 -1.3825 -1.3789 -1.3756 -1.3589 -1.3582 -1.3469 -1.2437 -1.2392 -1.2294 -1.2197 -1.2089 -1.2029 -1.0316 -0.9451 -0.9415 -0.9410 -0.9363 -0.9348 -0.9286 -0.9281 -0.9240 -0.7998 -0.7939 -0.7922 -0.7904 -0.7893 -0.7843 -0.7776 -0.7755 -0.7678 -0.7654 -0.7097 -0.7059 -0.7040 -0.7026 -0.6825 -0.6820 -0.6799 -0.6453 -0.6134 -0.5910 -0.5909 -0.5895 -0.5871 -0.5071 -0.4168 -0.4119 -0.4111 -0.3916 -0.3593 -0.3523 -0.3495 -0.3409 -0.2319 -0.2242 -0.2227 -0.2145 -0.1960 -0.1624 -0.1551 -0.1474 -0.1439 -0.0809 -0.0727 -0.0707 -0.0653 -0.0611 -0.0589 -0.0539 -0.0405 0.0034 0.0218 0.0275 0.0330 0.0438 0.0605 0.0694 0.0775 0.0877 0.1509 0.1632 0.1729 0.1737 0.1843 0.1919 0.1992 0.2251 0.3181 0.3228 0.3261 0.3492 0.3635 0.3648 0.4985 0.5159 0.5207 0.5410 0.5458 0.5981 0.6193 0.6200 0.6202 0.6204 0.6442 0.6566 0.6791 0.6849 0.6916 0.7061 0.7109 0.7182 0.7193 0.7265 0.7522 0.7909 0.8000 0.8169 0.8347 0.8357 0.8473 0.8748 0.8991 0.9006 0.9053 0.9099 0.9273 0.9325 0.9347 0.9364 0.9374 0.9724 0.9789 0.9995 1.0069 1.0164 1.0268 1.0324 1.0350 1.0397 1.0474 1.0898 1.1098 1.1131 1.1191 1.1394 1.1419 1.1500 1.1511 1.1606 1.1913 1.1923 1.1948 1.2012 1.2526 1.2955 1.3021 1.3094 1.3445 1.3478 1.3606 1.3622 1.3668 1.3684 1.3716 1.3746 1.3781 1.3860 1.4786 1.5261 1.5319 1.5337 1.5469 1.5605 1.5656 1.5705 1.5832 1.6241 1.6390 1.6737 1.6776 1.7038 1.7116 1.7123 1.7156 1.7273 1.7322 1.7354 1.7702 1.7706 1.7875 1.7998 1.8018 1.8585 1.8657 1.8695 1.8781 1.8823 1.8850 1.8904 1.8914 1.8980 1.9034 1.9171 1.9870 1.9876 1.9990 2.0030 2.0086 2.0116 2.0184 2.0199 2.0395 2.0423 2.0812 2.2732 2.2755 2.6106 2.6200 2.6260 2.6413 2.6619 2.6843 2.7081 2.7608 3.2262 3.2501 3.2597 3.2697 3.3461 3.4022 3.4203 3.4295 3.4359 3.7372 3.7457 3.7657 3.9350 4.3476 5.0119 5.3074 5.3135 5.3201 5.3406 5.3801 5.6044 5.9851 6.5171 6.5825 6.6878 6.8636 6.8714 6.9515 6.9810 7.0026 7.0027 7.0765 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6565 -13.5724 -7.3635 -7.0580 -6.1880 -5.8949 -5.2387 -5.1573 -4.2874 -3.9365 -3.4473 -3.4449 -3.1244 -2.9028 -2.8246 -2.8109 -2.8034 -2.7103 -2.5586 -2.5500 -2.5098 -2.4767 -2.2662 -2.2551 -2.2089 -2.1275 -2.1031 -2.0455 -2.0437 -1.9411 -1.9196 -1.9096 -1.8964 -1.8607 -1.7170 -1.6669 -1.6472 -1.6238 -1.6137 -1.5877 -1.5730 -1.5671 -1.5480 -1.4604 -1.4364 -1.3735 -1.3415 -1.3386 -1.3325 -1.3273 -1.3121 -1.2935 -1.2769 -1.2358 -1.2291 -1.2166 -1.1878 -1.1746 -1.1547 -1.1356 -1.1343 -1.1232 -1.0697 -1.0585 -1.0450 -0.9649 -0.8840 -0.8771 -0.8088 -0.8050 -0.7743 -0.7633 -0.7595 -0.7526 -0.7488 -0.7421 -0.7360 -0.7278 -0.6812 -0.6196 -0.5760 -0.5515 -0.5326 -0.5196 -0.4994 -0.4781 -0.4588 -0.4537 -0.3956 -0.3868 -0.3624 -0.3586 -0.3568 -0.3503 -0.3239 -0.3181 -0.3013 -0.2867 -0.2529 -0.2174 -0.2091 -0.1471 -0.1051 -0.1033 -0.0830 -0.0777 -0.0738 -0.0658 -0.0579 -0.0501 -0.0361 -0.0264 -0.0049 0.0104 0.0507 0.0627 0.0731 0.0942 0.0974 0.1173 0.1418 0.1480 0.1541 0.1608 0.1639 0.1705 0.2002 0.2114 0.2611 0.2730 0.2882 0.2933 0.2960 0.3044 0.3141 0.3200 0.3488 0.3526 0.3707 0.4566 0.4623 0.4841 0.4920 0.5134 0.5153 0.5185 0.5296 0.5311 0.5406 0.5581 0.5638 0.5719 0.6006 0.6051 0.6627 0.7223 0.7292 0.7469 0.7548 0.7571 0.7719 0.7776 0.7864 0.7877 0.7928 0.8030 0.8115 0.8322 0.9113 0.9266 0.9331 0.9351 0.9671 0.9836 0.9898 0.9983 1.0473 1.0603 1.0656 1.0708 1.0866 1.1057 1.1341 1.1500 1.1543 1.1772 1.1822 1.1990 1.2393 1.2499 1.2693 1.2768 1.2883 1.2990 1.3117 1.3134 1.3246 1.3374 1.3422 1.3509 1.3664 1.3839 1.4065 1.4090 1.4125 1.4228 1.4270 1.4345 1.4508 1.5028 1.5105 1.5206 1.5243 1.5346 1.5415 1.5466 1.5517 1.5791 1.5989 1.5998 1.6271 1.6310 1.6332 1.6398 1.6727 1.6931 1.7002 1.7055 1.7090 1.7102 1.7263 1.7296 1.7361 1.7478 1.7530 1.7597 1.7683 1.7872 1.7950 1.8092 1.8133 1.8198 1.8241 1.8297 1.8366 1.8543 1.8584 1.8891 1.8937 1.9017 1.9025 1.9199 1.9387 1.9870 2.0126 2.0215 2.0357 2.0514 2.1132 2.2899 2.2963 2.3378 2.3432 2.4926 2.4989 2.5390 2.5728 2.5806 2.7471 2.9677 3.5202 3.5674 3.7226 3.7515 3.7903 3.8585 4.0501 4.1899 4.7389 4.8219 4.9306 5.0975 5.1064 5.1342 5.2977 5.3629 5.4303 5.6474 5.7788 6.1511 6.2086 6.3360 6.6767 6.8151 6.8565 6.9509 7.0348 7.1297 7.2774 7.3579 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6563 -13.5731 -7.3649 -7.0592 -5.9145 -5.8058 -4.9224 -4.8478 -4.8454 -4.0327 -4.0241 -3.9755 -3.6675 -3.3447 -3.0331 -2.9402 -2.7153 -2.5609 -2.3453 -2.2900 -2.2806 -2.0479 -2.0235 -2.0223 -2.0121 -1.9688 -1.9418 -1.9191 -1.8823 -1.8691 -1.8537 -1.8394 -1.8053 -1.7670 -1.6303 -1.6279 -1.6032 -1.5953 -1.5638 -1.5629 -1.5431 -1.4843 -1.4731 -1.4702 -1.4570 -1.4522 -1.4284 -1.4180 -1.3937 -1.3896 -1.3796 -1.3627 -1.3316 -1.3292 -1.3263 -1.3198 -1.2755 -1.2474 -1.2401 -1.2179 -1.1675 -1.1628 -1.0345 -1.0317 -1.0031 -0.9926 -0.9765 -0.9137 -0.9047 -0.8644 -0.8574 -0.8432 -0.7947 -0.7851 -0.7782 -0.7545 -0.7248 -0.7126 -0.6206 -0.5812 -0.5636 -0.5617 -0.5576 -0.5512 -0.5375 -0.5177 -0.4776 -0.4650 -0.4547 -0.4520 -0.4484 -0.3920 -0.3717 -0.3707 -0.2721 -0.2401 -0.2369 -0.1836 -0.1625 -0.1471 -0.1358 -0.1076 -0.1008 -0.0947 -0.0783 -0.0670 -0.0580 -0.0427 -0.0275 -0.0071 -0.0033 0.0018 0.0041 0.0081 0.0828 0.0886 0.1108 0.1160 0.1318 0.1398 0.1470 0.1538 0.1692 0.1803 0.1848 0.2064 0.2096 0.2226 0.2337 0.2503 0.2692 0.2790 0.2840 0.2971 0.3004 0.3274 0.3372 0.3423 0.3486 0.3619 0.4228 0.4506 0.4660 0.4788 0.4861 0.5073 0.5098 0.5353 0.5543 0.5656 0.5775 0.5779 0.5829 0.5883 0.5963 0.6137 0.6278 0.6703 0.7256 0.7315 0.7792 0.7805 0.7863 0.8024 0.8112 0.8172 0.8209 0.8259 0.8330 0.8431 0.8464 0.8870 0.9104 0.9224 0.9408 0.9501 0.9869 1.0006 1.0076 1.0100 1.0205 1.0833 1.0892 1.0918 1.1077 1.1235 1.1419 1.1722 1.1821 1.1842 1.2190 1.2276 1.2308 1.2330 1.2462 1.2523 1.2547 1.2569 1.2865 1.3015 1.3045 1.3436 1.3534 1.4037 1.4061 1.4172 1.4210 1.4278 1.4314 1.4600 1.4710 1.4799 1.4845 1.4863 1.5017 1.5147 1.5206 1.5334 1.5453 1.5534 1.5892 1.6109 1.6365 1.6494 1.6645 1.6696 1.7144 1.7347 1.7388 1.7531 1.7622 1.7760 1.7770 1.7794 1.7971 1.8048 1.8067 1.8118 1.8185 1.8242 1.8393 1.8598 1.8760 1.8773 1.8869 1.8919 1.8952 1.8974 1.9058 1.9105 1.9128 1.9179 1.9248 1.9304 1.9339 1.9613 1.9961 2.0019 2.0096 2.0551 2.4915 2.5592 2.6046 2.6061 2.7120 3.0547 3.2692 3.2856 3.7049 3.7183 3.9175 4.0265 4.0376 4.0495 4.3004 4.3248 4.3983 4.4113 4.4431 4.5881 4.5933 4.6404 5.2819 5.4682 5.6265 5.6387 5.6590 5.6787 5.7574 6.0280 6.0781 6.0796 6.2281 6.4661 6.5175 6.5836 6.6323 6.6922 6.9374 6.9634 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6564 -13.5731 -7.3632 -7.0602 -6.1866 -5.8835 -5.2401 -5.1590 -4.2905 -3.9391 -3.4467 -3.4431 -3.1359 -2.8851 -2.8242 -2.8100 -2.8038 -2.7166 -2.5582 -2.5502 -2.5103 -2.4699 -2.2663 -2.2555 -2.2072 -2.1274 -2.1077 -2.0475 -2.0442 -1.9417 -1.9203 -1.9097 -1.8957 -1.8551 -1.7150 -1.6676 -1.6468 -1.6237 -1.6142 -1.5867 -1.5773 -1.5671 -1.5479 -1.4597 -1.4403 -1.3743 -1.3401 -1.3385 -1.3324 -1.3276 -1.3113 -1.2927 -1.2770 -1.2360 -1.2288 -1.2159 -1.1875 -1.1756 -1.1547 -1.1409 -1.1332 -1.1234 -1.0710 -1.0580 -1.0448 -0.9651 -0.8851 -0.8755 -0.8086 -0.8046 -0.7757 -0.7649 -0.7593 -0.7533 -0.7471 -0.7431 -0.7370 -0.7284 -0.6829 -0.6136 -0.5760 -0.5505 -0.5313 -0.5228 -0.4997 -0.4783 -0.4575 -0.4539 -0.3962 -0.3876 -0.3631 -0.3577 -0.3552 -0.3496 -0.3244 -0.3199 -0.3032 -0.2859 -0.2545 -0.2182 -0.2093 -0.1453 -0.1039 -0.1028 -0.0814 -0.0774 -0.0762 -0.0664 -0.0588 -0.0513 -0.0353 -0.0267 -0.0087 0.0139 0.0530 0.0625 0.0726 0.0951 0.0974 0.1145 0.1434 0.1495 0.1527 0.1614 0.1639 0.1700 0.2003 0.2120 0.2586 0.2726 0.2864 0.2929 0.2974 0.3045 0.3147 0.3210 0.3442 0.3567 0.3713 0.4551 0.4628 0.4851 0.4923 0.5127 0.5163 0.5184 0.5283 0.5329 0.5388 0.5584 0.5645 0.5678 0.6005 0.6087 0.6621 0.7205 0.7353 0.7456 0.7531 0.7591 0.7742 0.7754 0.7860 0.7878 0.7932 0.8019 0.8089 0.8308 0.9110 0.9261 0.9326 0.9364 0.9677 0.9808 0.9858 1.0046 1.0478 1.0598 1.0681 1.0709 1.0869 1.1055 1.1340 1.1508 1.1565 1.1672 1.1853 1.1988 1.2411 1.2504 1.2691 1.2787 1.2883 1.2968 1.3130 1.3144 1.3253 1.3368 1.3427 1.3514 1.3607 1.3833 1.4049 1.4107 1.4130 1.4229 1.4272 1.4348 1.4510 1.5036 1.5097 1.5182 1.5249 1.5333 1.5421 1.5457 1.5517 1.5814 1.5994 1.6061 1.6257 1.6308 1.6333 1.6386 1.6725 1.6926 1.6999 1.7049 1.7087 1.7104 1.7265 1.7293 1.7361 1.7472 1.7529 1.7597 1.7706 1.7860 1.7953 1.8090 1.8136 1.8200 1.8243 1.8290 1.8366 1.8510 1.8583 1.8894 1.8959 1.9015 1.9025 1.9185 1.9392 1.9871 2.0142 2.0204 2.0368 2.0514 2.1130 2.2885 2.2983 2.3378 2.3423 2.4883 2.5018 2.5251 2.5772 2.5885 2.7457 2.9695 3.5290 3.5559 3.7254 3.7488 3.7881 3.8380 4.0494 4.2010 4.7520 4.8084 4.9413 5.0976 5.1044 5.1348 5.2249 5.3743 5.4640 5.6098 5.7884 6.1323 6.2076 6.3254 6.6700 6.8455 6.8613 6.9076 7.0490 7.1558 7.2941 7.3470 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6563 -13.5730 -7.3648 -7.0591 -5.9127 -5.8079 -4.9240 -4.8488 -4.8429 -4.0305 -4.0228 -3.9765 -3.6705 -3.3474 -3.0238 -2.9389 -2.7284 -2.5572 -2.3449 -2.2879 -2.2812 -2.0451 -2.0235 -2.0228 -2.0145 -1.9685 -1.9399 -1.9208 -1.8816 -1.8701 -1.8511 -1.8408 -1.8053 -1.7673 -1.6309 -1.6275 -1.6042 -1.5911 -1.5657 -1.5623 -1.5431 -1.4863 -1.4755 -1.4658 -1.4563 -1.4526 -1.4289 -1.4158 -1.3936 -1.3914 -1.3798 -1.3624 -1.3313 -1.3292 -1.3264 -1.3201 -1.2761 -1.2481 -1.2400 -1.2186 -1.1661 -1.1651 -1.0349 -1.0324 -1.0034 -0.9921 -0.9772 -0.9131 -0.9041 -0.8657 -0.8535 -0.8453 -0.7995 -0.7834 -0.7753 -0.7545 -0.7213 -0.7121 -0.6199 -0.5798 -0.5613 -0.5594 -0.5576 -0.5525 -0.5373 -0.5253 -0.4779 -0.4648 -0.4561 -0.4539 -0.4504 -0.3914 -0.3720 -0.3718 -0.2686 -0.2422 -0.2365 -0.1840 -0.1646 -0.1487 -0.1353 -0.1080 -0.0976 -0.0938 -0.0811 -0.0693 -0.0587 -0.0409 -0.0287 -0.0078 -0.0035 0.0043 0.0065 0.0080 0.0914 0.0964 0.1013 0.1157 0.1242 0.1469 0.1534 0.1619 0.1695 0.1814 0.1887 0.2000 0.2091 0.2115 0.2275 0.2480 0.2680 0.2781 0.2790 0.2966 0.3101 0.3302 0.3367 0.3445 0.3486 0.3648 0.4215 0.4522 0.4640 0.4777 0.4853 0.5073 0.5116 0.5372 0.5564 0.5697 0.5782 0.5794 0.5827 0.5863 0.5982 0.6121 0.6217 0.6664 0.7203 0.7347 0.7725 0.7781 0.7820 0.8021 0.8119 0.8136 0.8234 0.8338 0.8371 0.8428 0.8576 0.8895 0.9128 0.9188 0.9334 0.9547 0.9895 1.0028 1.0037 1.0078 1.0250 1.0800 1.0932 1.1028 1.1060 1.1102 1.1393 1.1737 1.1803 1.1861 1.2129 1.2273 1.2316 1.2331 1.2450 1.2529 1.2560 1.2583 1.2864 1.2999 1.3023 1.3445 1.3528 1.4052 1.4065 1.4187 1.4234 1.4301 1.4324 1.4601 1.4757 1.4811 1.4837 1.4874 1.4940 1.5149 1.5201 1.5334 1.5370 1.5528 1.5886 1.6118 1.6402 1.6507 1.6658 1.6717 1.7148 1.7335 1.7380 1.7495 1.7616 1.7759 1.7779 1.7800 1.7979 1.8046 1.8065 1.8113 1.8183 1.8225 1.8386 1.8595 1.8763 1.8784 1.8873 1.8912 1.8950 1.8981 1.9047 1.9092 1.9133 1.9164 1.9266 1.9308 1.9358 1.9592 1.9986 2.0011 2.0087 2.0522 2.4880 2.5637 2.6010 2.6067 2.7184 3.0412 3.2695 3.2825 3.7108 3.7140 3.9167 4.0310 4.0474 4.0754 4.3007 4.3171 4.3870 4.4300 4.4452 4.5667 4.5908 4.6101 5.2810 5.5344 5.6257 5.6448 5.6611 5.6807 5.7882 6.0230 6.0778 6.0866 6.1934 6.4035 6.5319 6.5866 6.6010 6.6940 6.9544 6.9581 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6469 -13.5673 -7.3570 -7.0526 -6.5883 -5.9186 -5.6036 -4.2734 -3.7112 -3.7091 -3.7037 -3.6971 -3.0156 -2.9271 -2.9229 -2.9156 -2.8243 -2.5413 -2.1109 -2.1032 -2.0836 -2.0775 -1.9782 -1.9287 -1.9249 -1.9217 -1.9142 -1.9140 -1.8989 -1.8721 -1.8714 -1.8576 -1.8568 -1.8172 -1.3939 -1.3771 -1.2435 -1.2125 -1.1890 -1.1826 -1.1824 -1.1673 -1.1672 -1.0679 -1.0649 -1.0636 -1.0176 -0.8778 -0.8727 -0.8700 -0.8621 -0.8379 -0.7955 -0.7939 -0.7638 -0.7208 -0.6031 -0.5627 -0.5600 -0.5392 -0.5271 -0.4328 -0.3536 -0.3467 -0.3446 -0.3379 -0.2623 -0.2583 -0.2550 -0.2492 -0.2338 -0.2313 -0.2260 -0.2219 -0.2158 -0.2096 -0.1622 -0.1566 -0.1526 -0.1221 -0.1067 -0.1060 -0.1052 -0.0781 -0.0406 -0.0404 -0.0404 -0.0390 0.0909 0.0931 0.0965 0.1131 0.1212 0.1288 0.1330 0.1344 0.1425 0.2948 0.2980 0.3237 0.3267 0.3737 0.4008 0.4067 0.4114 0.4520 0.4628 0.4751 0.4934 0.5097 0.5112 0.5161 0.5254 0.5350 0.6045 0.6226 0.6281 0.6339 0.6384 0.6462 0.6954 0.7334 0.7367 0.7401 0.7468 0.7568 0.7599 0.7972 0.7994 0.8113 0.8351 0.9153 0.9346 0.9454 0.9619 0.9641 0.9691 0.9721 0.9843 1.0721 1.0731 1.1554 1.2039 1.2741 1.2900 1.3011 1.3086 1.3138 1.3340 1.3347 1.3348 1.3358 1.3439 1.3538 1.3748 1.3783 1.3935 1.4017 1.4019 1.4138 1.4148 1.4333 1.4616 1.4950 1.4982 1.5000 1.5071 1.5184 1.5196 1.5278 1.5677 1.5767 1.5928 1.6175 1.6214 1.6243 1.6363 1.6419 1.6429 1.6469 1.6772 1.6963 1.7007 1.7032 1.7398 1.7446 1.7465 1.7620 1.7641 1.7723 1.7824 1.7949 1.7977 1.8281 1.8377 1.8415 1.8427 1.8458 1.8998 1.9062 1.9466 1.9579 1.9605 1.9826 1.9881 2.0490 2.0723 2.0802 2.0961 2.1033 2.1063 2.1080 2.1098 2.1132 2.1229 2.1261 2.1487 2.1875 2.1886 2.1990 2.2453 2.2767 2.3163 2.3911 2.4284 2.4313 2.4584 2.4840 2.4859 2.4903 2.5014 2.5086 2.5122 2.5161 2.5187 2.5264 2.5346 2.5455 2.5464 2.5710 2.5715 2.6236 2.6362 2.6413 2.6456 2.6496 2.6504 2.6552 2.7436 2.7663 2.7673 2.7710 2.7912 2.7948 2.8003 2.8062 2.8073 2.8176 2.9286 2.9776 2.9852 3.0058 3.0900 3.1116 3.1822 3.1927 3.1981 3.2184 3.4178 3.6591 3.6665 3.6705 3.7341 3.8932 3.9006 3.9039 3.9168 4.1684 4.1753 4.1943 4.2815 4.3920 5.0154 5.3384 5.3403 5.5554 5.5846 5.6263 5.8213 5.9905 6.4970 6.6834 6.7760 6.9477 6.9539 7.0417 7.0495 7.1408 7.1995 7.1995 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6469 -13.5674 -7.3590 -7.0509 -6.2371 -5.8965 -5.2844 -5.2017 -4.3211 -3.9632 -3.4392 -3.4378 -3.1137 -2.8378 -2.7473 -2.7299 -2.7293 -2.6311 -2.4346 -2.3414 -2.3354 -2.3094 -1.9469 -1.9434 -1.9202 -1.8979 -1.8755 -1.7788 -1.7226 -1.6824 -1.6783 -1.6711 -1.5229 -1.5067 -1.3531 -1.2352 -1.2310 -1.2154 -1.2105 -1.1906 -1.1077 -1.0776 -1.0744 -1.0710 -1.0502 -1.0462 -1.0035 -0.8802 -0.8685 -0.8207 -0.8090 -0.7933 -0.7802 -0.7762 -0.7675 -0.7567 -0.7551 -0.7083 -0.7006 -0.6873 -0.6749 -0.6646 -0.6036 -0.5675 -0.4969 -0.4740 -0.3764 -0.3542 -0.3507 -0.3354 -0.3210 -0.2839 -0.2775 -0.2603 -0.2412 -0.2311 -0.2301 -0.2276 -0.1885 -0.1175 -0.0117 0.0069 0.0145 0.0364 0.0418 0.0447 0.0641 0.0793 0.1190 0.1319 0.1327 0.1519 0.1666 0.1706 0.1778 0.1839 0.2687 0.2726 0.2981 0.3235 0.4186 0.4382 0.4508 0.4537 0.4613 0.4707 0.4864 0.4911 0.5090 0.5128 0.5243 0.5298 0.5580 0.5843 0.6207 0.6327 0.6370 0.6405 0.6862 0.6955 0.7246 0.7277 0.7297 0.7364 0.7675 0.7847 0.7900 0.8110 0.8152 0.8378 0.9083 0.9250 0.9315 0.9530 0.9580 0.9734 0.9843 1.0043 1.0718 1.0786 1.0802 1.1206 1.1238 1.1304 1.1377 1.1439 1.1621 1.1660 1.1795 1.1839 1.1903 1.2259 1.2352 1.2436 1.2542 1.3273 1.3319 1.3432 1.3505 1.3546 1.3742 1.3983 1.4014 1.4040 1.4138 1.4270 1.4909 1.4951 1.5073 1.5268 1.5397 1.5461 1.5639 1.5689 1.5977 1.6105 1.6356 1.6821 1.6969 1.6984 1.7049 1.7243 1.7484 1.7759 1.7924 1.8005 1.8153 1.8241 1.8371 1.8568 1.8597 1.8923 1.9131 1.9376 1.9456 1.9812 1.9861 1.9873 1.9971 2.0244 2.0463 2.0473 2.0552 2.0843 2.0942 2.1145 2.1155 2.1285 2.1561 2.1623 2.1787 2.1800 2.1865 2.1940 2.2004 2.2007 2.2208 2.2338 2.2787 2.2868 2.3289 2.3313 2.3372 2.3418 2.3583 2.3711 2.3782 2.3857 2.3935 2.4009 2.4093 2.4164 2.4251 2.4308 2.4451 2.4636 2.4922 2.4963 2.5097 2.5329 2.5516 2.5587 2.5611 2.5695 2.5747 2.5852 2.5910 2.6157 2.6163 2.6516 2.6560 2.6583 2.6788 2.7185 2.7680 2.8006 2.8082 2.8483 2.8984 2.9046 2.9174 2.9288 2.9326 3.0277 3.0437 3.0517 3.0966 3.1420 3.2530 3.4310 3.7905 3.8480 3.9615 4.0985 4.1133 4.1422 4.3121 4.5689 4.9381 5.0066 5.0518 5.3471 5.4215 5.4363 5.4482 5.5404 5.5926 5.8153 6.0143 6.2060 6.3190 6.3417 6.8338 6.8896 6.9148 7.0218 7.1489 7.2285 7.3417 7.3810 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6467 -13.5681 -7.3605 -7.0522 -5.9311 -5.8365 -4.9638 -4.8864 -4.8839 -4.0497 -4.0422 -3.9861 -3.6801 -3.2946 -2.9809 -2.8908 -2.6086 -2.3935 -2.2204 -2.1201 -2.1098 -1.7253 -1.7071 -1.7035 -1.6948 -1.6818 -1.6363 -1.6221 -1.6209 -1.5939 -1.5820 -1.5318 -1.5042 -1.4747 -1.2177 -1.2163 -1.2082 -1.1976 -1.1793 -1.1761 -1.0935 -1.0857 -1.0554 -1.0292 -1.0219 -1.0127 -0.9955 -0.9838 -0.9649 -0.9553 -0.9458 -0.9192 -0.8495 -0.8477 -0.8197 -0.7979 -0.7836 -0.7630 -0.7546 -0.6896 -0.6409 -0.6396 -0.6328 -0.6026 -0.5940 -0.5873 -0.5376 -0.5097 -0.4562 -0.4398 -0.3286 -0.3184 -0.3001 -0.2828 -0.2786 -0.2423 -0.2328 -0.2285 -0.1795 -0.1554 -0.1257 -0.0845 -0.0822 -0.0644 -0.0164 -0.0106 0.0647 0.0663 0.1246 0.1307 0.1554 0.1582 0.2052 0.2055 0.2866 0.3199 0.3503 0.3538 0.3622 0.3875 0.3954 0.3958 0.4171 0.4193 0.4392 0.4968 0.5046 0.5087 0.5130 0.5232 0.5371 0.5386 0.5423 0.5517 0.5823 0.6117 0.6407 0.7185 0.7364 0.7398 0.7528 0.7677 0.7875 0.7980 0.8105 0.8196 0.8272 0.8349 0.8539 0.8703 0.9099 0.9153 0.9421 0.9490 0.9513 0.9608 0.9748 0.9776 0.9810 1.0015 1.0210 1.0667 1.0973 1.1101 1.1182 1.1251 1.1349 1.1365 1.1449 1.1541 1.1548 1.1800 1.1849 1.2278 1.2385 1.2449 1.2467 1.2760 1.3560 1.3683 1.3992 1.4016 1.4311 1.4384 1.4418 1.4524 1.4580 1.4627 1.4837 1.4950 1.4966 1.5508 1.5601 1.5720 1.5771 1.5913 1.6112 1.6428 1.6495 1.6517 1.6550 1.6962 1.7128 1.7157 1.7326 1.7430 1.7450 1.8099 1.8496 1.8572 1.8620 1.8695 1.8799 1.9039 1.9074 1.9099 1.9218 1.9310 1.9359 1.9565 1.9637 2.0028 2.0253 2.0437 2.0454 2.0775 2.0853 2.0904 2.1200 2.1378 2.1438 2.1446 2.1539 2.1572 2.1756 2.1869 2.1937 2.2018 2.2219 2.2299 2.2492 2.2861 2.2895 2.3107 2.3598 2.3735 2.3912 2.4157 2.4379 2.4637 2.4697 2.4757 2.4900 2.4979 2.5032 2.5177 2.5210 2.5226 2.5276 2.5376 2.5598 2.6017 2.6089 2.6197 2.6263 2.6367 2.6455 2.6504 2.6575 2.6614 2.6681 2.6812 2.6861 2.6994 2.7047 2.7215 2.7323 2.7735 2.7828 2.7961 3.0104 3.0286 3.1325 3.1431 3.1505 3.4254 3.7109 3.7277 4.1561 4.1740 4.2093 4.3184 4.4254 4.4378 4.5795 4.6446 4.6545 4.6647 4.6930 4.8320 4.8548 4.8649 5.3504 5.5988 5.7833 5.8716 5.8967 5.9129 5.9609 6.1277 6.3121 6.3455 6.3487 6.5051 6.6380 6.6838 6.7914 6.8303 7.1184 7.1461 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6468 -13.5681 -7.3587 -7.0532 -6.2359 -5.8841 -5.2859 -5.2035 -4.3243 -3.9660 -3.4391 -3.4354 -3.1255 -2.8180 -2.7468 -2.7309 -2.7286 -2.6399 -2.4307 -2.3416 -2.3345 -2.3063 -1.9472 -1.9437 -1.9199 -1.9002 -1.8807 -1.7807 -1.7196 -1.6823 -1.6766 -1.6674 -1.5228 -1.5071 -1.3512 -1.2356 -1.2296 -1.2159 -1.2129 -1.1941 -1.1074 -1.0792 -1.0743 -1.0703 -1.0511 -1.0460 -1.0033 -0.8799 -0.8704 -0.8204 -0.8082 -0.7936 -0.7798 -0.7757 -0.7675 -0.7568 -0.7528 -0.7143 -0.6992 -0.6920 -0.6760 -0.6659 -0.6076 -0.5599 -0.4967 -0.4733 -0.3769 -0.3545 -0.3488 -0.3367 -0.3216 -0.2837 -0.2777 -0.2593 -0.2432 -0.2329 -0.2298 -0.2259 -0.1875 -0.1170 -0.0123 0.0069 0.0146 0.0367 0.0422 0.0436 0.0638 0.0799 0.1194 0.1319 0.1333 0.1517 0.1681 0.1703 0.1765 0.1825 0.2682 0.2729 0.2974 0.3227 0.4214 0.4383 0.4503 0.4552 0.4614 0.4701 0.4844 0.4930 0.5076 0.5119 0.5242 0.5289 0.5538 0.5881 0.6279 0.6307 0.6364 0.6403 0.6879 0.6945 0.7245 0.7284 0.7290 0.7370 0.7669 0.7834 0.7890 0.8106 0.8159 0.8368 0.9065 0.9251 0.9312 0.9507 0.9608 0.9709 0.9868 1.0044 1.0740 1.0768 1.0798 1.1146 1.1256 1.1303 1.1378 1.1421 1.1662 1.1700 1.1763 1.1827 1.1915 1.2263 1.2343 1.2481 1.2527 1.3276 1.3347 1.3437 1.3487 1.3538 1.3758 1.3939 1.3990 1.4034 1.4148 1.4260 1.4870 1.4913 1.5130 1.5272 1.5391 1.5466 1.5618 1.5721 1.6002 1.6098 1.6351 1.6809 1.6937 1.6996 1.7066 1.7220 1.7523 1.7719 1.7925 1.7974 1.8157 1.8249 1.8423 1.8572 1.8597 1.8921 1.9134 1.9360 1.9449 1.9760 1.9865 1.9870 1.9975 2.0229 2.0446 2.0487 2.0575 2.0860 2.0953 2.1130 2.1159 2.1264 2.1561 2.1628 2.1782 2.1814 2.1861 2.1938 2.1968 2.2033 2.2253 2.2361 2.2773 2.2908 2.3273 2.3292 2.3382 2.3423 2.3577 2.3713 2.3775 2.3828 2.3938 2.3984 2.4108 2.4209 2.4218 2.4303 2.4460 2.4643 2.4937 2.4961 2.5103 2.5319 2.5514 2.5562 2.5627 2.5693 2.5739 2.5851 2.5905 2.6159 2.6164 2.6515 2.6563 2.6598 2.6795 2.7183 2.7677 2.8014 2.8076 2.8478 2.8959 2.9063 2.9175 2.9269 2.9326 3.0218 3.0413 3.0506 3.1042 3.1448 3.2494 3.4336 3.7975 3.8375 3.9601 4.0749 4.1163 4.1478 4.3124 4.5746 4.9609 5.0003 5.0415 5.3454 5.3633 5.4317 5.4446 5.5522 5.6339 5.7642 6.0170 6.1998 6.3195 6.3341 6.8356 6.8774 6.9356 7.0009 7.1536 7.2494 7.3403 7.3944 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6467 -13.5680 -7.3604 -7.0521 -5.9291 -5.8388 -4.9655 -4.8869 -4.8820 -4.0473 -4.0411 -3.9870 -3.6830 -3.2975 -2.9714 -2.8896 -2.6213 -2.3907 -2.2190 -2.1180 -2.1107 -1.7236 -1.7057 -1.7035 -1.6946 -1.6830 -1.6381 -1.6219 -1.6208 -1.5917 -1.5838 -1.5329 -1.5042 -1.4749 -1.2201 -1.2129 -1.2086 -1.1971 -1.1790 -1.1771 -1.0929 -1.0833 -1.0534 -1.0312 -1.0212 -1.0118 -0.9928 -0.9839 -0.9633 -0.9568 -0.9440 -0.9241 -0.8495 -0.8490 -0.8203 -0.8012 -0.7836 -0.7631 -0.7531 -0.6908 -0.6456 -0.6390 -0.6350 -0.6064 -0.5936 -0.5774 -0.5318 -0.5104 -0.4565 -0.4422 -0.3260 -0.3247 -0.2997 -0.2812 -0.2796 -0.2403 -0.2350 -0.2217 -0.1797 -0.1543 -0.1232 -0.0857 -0.0813 -0.0664 -0.0197 -0.0155 0.0639 0.0665 0.1259 0.1283 0.1558 0.1571 0.2043 0.2046 0.2900 0.3176 0.3467 0.3545 0.3621 0.3880 0.3959 0.3975 0.4168 0.4229 0.4397 0.4973 0.5003 0.5054 0.5110 0.5247 0.5380 0.5414 0.5453 0.5515 0.5906 0.6018 0.6454 0.7198 0.7369 0.7388 0.7497 0.7832 0.7881 0.8026 0.8142 0.8174 0.8226 0.8251 0.8485 0.8705 0.9092 0.9204 0.9343 0.9484 0.9551 0.9664 0.9743 0.9807 0.9856 1.0022 1.0138 1.0583 1.0975 1.1090 1.1165 1.1228 1.1358 1.1374 1.1481 1.1543 1.1556 1.1846 1.1904 1.2220 1.2388 1.2447 1.2480 1.2749 1.3516 1.3723 1.3929 1.3961 1.4246 1.4440 1.4490 1.4530 1.4576 1.4615 1.4936 1.4952 1.5000 1.5443 1.5600 1.5696 1.5757 1.5926 1.6139 1.6421 1.6485 1.6514 1.6569 1.7031 1.7147 1.7176 1.7206 1.7393 1.7441 1.8028 1.8509 1.8568 1.8629 1.8700 1.8769 1.9027 1.9097 1.9128 1.9254 1.9296 1.9381 1.9580 1.9609 2.0050 2.0256 2.0417 2.0462 2.0809 2.0898 2.0960 2.1174 2.1362 2.1402 2.1455 2.1507 2.1564 2.1672 2.1903 2.1976 2.2031 2.2175 2.2304 2.2490 2.2863 2.2895 2.3112 2.3635 2.3741 2.3911 2.4131 2.4390 2.4624 2.4701 2.4761 2.4918 2.4963 2.5035 2.5181 2.5212 2.5229 2.5244 2.5370 2.5593 2.6028 2.6098 2.6187 2.6264 2.6354 2.6458 2.6503 2.6572 2.6641 2.6669 2.6787 2.6910 2.6990 2.7035 2.7181 2.7313 2.7759 2.7831 2.7920 3.0087 3.0326 3.1354 3.1432 3.1505 3.4132 3.7110 3.7245 4.1627 4.1683 4.2093 4.3565 4.4275 4.4399 4.5785 4.6338 4.6586 4.6746 4.6822 4.7890 4.8574 4.8655 5.3482 5.6656 5.7957 5.8833 5.8958 5.9122 5.9760 6.1356 6.2883 6.3418 6.3459 6.4658 6.5895 6.6885 6.7929 6.8063 7.1435 7.1513 the Fermi energy is 2.4530 ev ! total energy = -4875.92549503 Ry Harris-Foulkes estimate = -4875.92549503 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70504.30294419 Ry hartree contribution = 35791.47100612 Ry xc contribution = -2022.05057297 Ry ewald contribution = 31861.26361102 Ry Dispersion Correction = -2.24522124 Ry smearing contrib. (-TS) = -0.06137377 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell convergence has been achieved in 64 iterations negative rho (up, down): 6.366E-04 4.986E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003822 0.00040633 0.00784903 atom 2 type 1 force = -0.00040352 -0.00001454 0.00776737 atom 3 type 1 force = -0.00028372 0.00018633 0.00613459 atom 4 type 1 force = -0.00000449 0.00008579 0.00758827 atom 5 type 1 force = -0.00144065 0.00287996 -0.01311751 atom 6 type 1 force = -0.00207602 0.00186506 -0.01358132 atom 7 type 1 force = -0.00028035 0.00068338 -0.00081508 atom 8 type 1 force = 0.00008500 -0.00068140 0.00046479 atom 9 type 1 force = 0.00239947 0.00216706 -0.00057019 atom 10 type 1 force = 0.00070343 -0.00252841 0.00058064 atom 11 type 1 force = 0.00072297 -0.00140289 0.00080515 atom 12 type 1 force = -0.00086870 -0.00136374 -0.00231358 atom 13 type 1 force = -0.00006187 -0.00026592 0.00785460 atom 14 type 1 force = 0.00022194 0.00000979 0.00785606 atom 15 type 1 force = -0.00021264 -0.00002049 0.00640795 atom 16 type 1 force = 0.00000476 0.00003114 0.00636688 atom 17 type 1 force = -0.00170783 0.00121864 -0.01315876 atom 18 type 1 force = -0.00179905 0.00213980 -0.01223092 atom 19 type 1 force = -0.00050913 0.00094118 -0.00068815 atom 20 type 1 force = -0.00000790 -0.00192043 -0.00280761 atom 21 type 1 force = 0.00128468 0.00062089 -0.00086356 atom 22 type 1 force = -0.00017022 -0.00213252 0.00173572 atom 23 type 1 force = -0.00113023 -0.00074878 0.00064617 atom 24 type 1 force = 0.00132661 0.00260379 -0.00051657 atom 25 type 1 force = -0.00001896 -0.00022989 0.00780938 atom 26 type 1 force = 0.00037607 0.00002068 0.00780641 atom 27 type 1 force = 0.00009872 0.00024237 0.00621396 atom 28 type 1 force = -0.00009750 0.00015237 0.00637602 atom 29 type 1 force = -0.00199479 0.00241132 -0.01218606 atom 30 type 1 force = -0.00134094 0.00214347 -0.01287625 atom 31 type 1 force = -0.00011908 -0.00035500 -0.00173246 atom 32 type 1 force = -0.00019377 -0.00077240 -0.00087298 atom 33 type 1 force = -0.00066446 0.00246052 0.00480828 atom 34 type 1 force = 0.00132274 -0.00105100 0.00015647 atom 35 type 1 force = 0.00166265 0.00043864 -0.00134204 atom 36 type 1 force = 0.00133830 -0.00087684 0.00096158 atom 37 type 1 force = -0.00002285 0.00033032 0.00780836 atom 38 type 1 force = -0.00025851 0.00000792 0.00784928 atom 39 type 1 force = 0.00002675 -0.00003852 0.00634523 atom 40 type 1 force = -0.00015438 0.00003009 0.00633871 atom 41 type 1 force = -0.00186125 0.00179497 -0.01233367 atom 42 type 1 force = -0.00218441 0.00195972 -0.01210211 atom 43 type 1 force = 0.00056396 0.00144734 -0.00293892 atom 44 type 1 force = 0.00134384 -0.00002667 -0.00265196 atom 45 type 1 force = 0.00116118 -0.00026442 0.00084027 atom 46 type 1 force = 0.00131709 -0.00489265 0.00409813 atom 47 type 1 force = 0.00232913 0.00046567 0.00072651 atom 48 type 1 force = 0.00214004 -0.00166449 0.00228853 atom 49 type 2 force = -0.00209859 0.00151813 -0.00466265 atom 50 type 2 force = -0.00286322 -0.00334471 -0.00423650 atom 51 type 3 force = 0.00305862 -0.00267467 -0.00315436 atom 52 type 3 force = 0.00173037 -0.00255717 -0.00015291 atom 53 type 3 force = -0.00072035 -0.00120491 0.00468145 atom 54 type 3 force = 0.00036932 -0.00023025 -0.00525966 Total force = 0.018646 Total SCF correction = 0.000023 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.366E-04 4.986E-04 total stress (Ry/bohr**3) (kbar) P= -28.94 -0.00025367 0.00000004 0.00001144 -37.32 0.01 1.68 0.00000004 -0.00025580 -0.00001923 0.01 -37.63 -2.83 0.00001144 -0.00001923 -0.00008066 1.68 -2.83 -11.87 number of scf cycles = 45 number of bfgs steps = 44 energy old = -4875.9249644840 Ry energy new = -4875.9254950265 Ry CASE: energy _new < energy _old new trust radius = 0.1094963703 bohr new conv_thr = 0.0000000005 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.757379532 3.531795501 5.209510968 Ni 3.506758400 1.774714838 5.209127964 Ni 3.488041492 3.521992575 6.941533373 Ni 1.760903137 1.798075472 6.947141977 Ni 1.685522643 3.592866167 8.587792005 Ni 3.485869586 1.829854830 8.782816476 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.752961977 7.056061235 5.215293901 Ni 3.502827241 5.300605462 5.216962783 Ni 3.487041267 7.089130460 6.954147620 Ni 1.748319059 5.319024837 6.909933267 Ni 1.730773613 7.058665004 8.610415975 Ni 3.494770615 5.285026152 8.607814204 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.257743023 3.533114276 5.216241502 Ni 7.025602845 1.776042541 5.208421072 Ni 7.017179665 3.533186551 6.888999465 Ni 5.227760560 1.789658443 6.939278963 Ni 5.287970147 3.569937596 8.577018829 Ni 7.007866676 1.795592509 8.605184749 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.259065110 7.054746591 5.217404231 Ni 7.019782428 5.297877576 5.216027564 Ni 7.012135477 7.082498789 6.915927308 Ni 5.235746894 5.319749199 6.900141834 Ni 5.239678937 7.060635966 8.600752952 Ni 6.985812938 5.332216068 8.567806130 N 3.582750704 2.060272282 10.806885206 N 2.543117232 2.874565195 11.428432011 H 4.464098724 2.549119057 10.994149752 H 3.639647795 1.118991756 11.215485776 H 2.552043226 2.693034439 12.440571482 H 1.645605588 2.524283519 11.057810849 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001058 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001056 negative rho (up, down): 6.907E-04 5.177E-04 total cpu time spent up to now is 24724.1 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.9 negative rho (up, down): 1.550E-03 1.381E-03 total cpu time spent up to now is 24745.5 secs total energy = -4875.92569772 Ry Harris-Foulkes estimate = -4875.92589896 Ry estimated scf accuracy < 0.00183068 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 2.0 negative rho (up, down): 1.338E-03 1.168E-03 total cpu time spent up to now is 24753.6 secs total energy = -4875.92538581 Ry Harris-Foulkes estimate = -4875.92619231 Ry estimated scf accuracy < 0.01459338 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 1.2 negative rho (up, down): 1.200E-03 1.030E-03 total cpu time spent up to now is 24761.1 secs total energy = -4875.92564098 Ry Harris-Foulkes estimate = -4875.92590988 Ry estimated scf accuracy < 0.00950084 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 1.0 negative rho (up, down): 1.110E-03 9.404E-04 total cpu time spent up to now is 24768.3 secs total energy = -4875.92555496 Ry Harris-Foulkes estimate = -4875.92600113 Ry estimated scf accuracy < 0.03719130 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 1.0 negative rho (up, down): 9.475E-04 7.888E-04 total cpu time spent up to now is 24775.5 secs total energy = -4875.92554370 Ry Harris-Foulkes estimate = -4875.92609348 Ry estimated scf accuracy < 0.04043601 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 2.0 negative rho (up, down): 8.364E-04 6.947E-04 total cpu time spent up to now is 24783.4 secs total energy = -4875.92565126 Ry Harris-Foulkes estimate = -4875.92610803 Ry estimated scf accuracy < 0.00994558 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 2.0 negative rho (up, down): 7.820E-04 6.406E-04 total cpu time spent up to now is 24791.3 secs total energy = -4875.92588294 Ry Harris-Foulkes estimate = -4875.92595537 Ry estimated scf accuracy < 0.00126651 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 1.0 negative rho (up, down): 7.424E-04 6.004E-04 total cpu time spent up to now is 24798.4 secs total energy = -4875.92592229 Ry Harris-Foulkes estimate = -4875.92593158 Ry estimated scf accuracy < 0.00014876 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 1.0 negative rho (up, down): 7.142E-04 5.755E-04 total cpu time spent up to now is 24805.6 secs total energy = -4875.92592433 Ry Harris-Foulkes estimate = -4875.92593885 Ry estimated scf accuracy < 0.00029509 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 2.0 negative rho (up, down): 6.920E-04 5.512E-04 total cpu time spent up to now is 24813.5 secs total energy = -4875.92592669 Ry Harris-Foulkes estimate = -4875.92593906 Ry estimated scf accuracy < 0.00014208 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.764E-04 5.365E-04 total cpu time spent up to now is 24820.7 secs total energy = -4875.92593366 Ry Harris-Foulkes estimate = -4875.92593937 Ry estimated scf accuracy < 0.00010932 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 1.0 negative rho (up, down): 6.654E-04 5.271E-04 total cpu time spent up to now is 24827.9 secs total energy = -4875.92593456 Ry Harris-Foulkes estimate = -4875.92594146 Ry estimated scf accuracy < 0.00014344 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.0 negative rho (up, down): 6.574E-04 5.198E-04 total cpu time spent up to now is 24835.7 secs total energy = -4875.92593906 Ry Harris-Foulkes estimate = -4875.92594016 Ry estimated scf accuracy < 0.00005724 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 1.0 negative rho (up, down): 6.511E-04 5.134E-04 total cpu time spent up to now is 24842.9 secs total energy = -4875.92593998 Ry Harris-Foulkes estimate = -4875.92594060 Ry estimated scf accuracy < 0.00002839 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.75E-09, avg # of iterations = 1.0 negative rho (up, down): 6.466E-04 5.087E-04 total cpu time spent up to now is 24850.0 secs total energy = -4875.92593878 Ry Harris-Foulkes estimate = -4875.92594263 Ry estimated scf accuracy < 0.00041998 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.75E-09, avg # of iterations = 1.0 negative rho (up, down): 6.436E-04 5.060E-04 total cpu time spent up to now is 24857.3 secs total energy = -4875.92594067 Ry Harris-Foulkes estimate = -4875.92594155 Ry estimated scf accuracy < 0.00002901 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.75E-09, avg # of iterations = 1.0 negative rho (up, down): 6.412E-04 5.035E-04 total cpu time spent up to now is 24864.5 secs total energy = -4875.92594121 Ry Harris-Foulkes estimate = -4875.92594141 Ry estimated scf accuracy < 0.00000422 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.54E-10, avg # of iterations = 1.0 negative rho (up, down): 6.395E-04 5.019E-04 total cpu time spent up to now is 24871.6 secs total energy = -4875.92594131 Ry Harris-Foulkes estimate = -4875.92594161 Ry estimated scf accuracy < 0.00000844 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.54E-10, avg # of iterations = 1.0 negative rho (up, down): 6.383E-04 5.006E-04 total cpu time spent up to now is 24878.9 secs total energy = -4875.92594150 Ry Harris-Foulkes estimate = -4875.92594164 Ry estimated scf accuracy < 0.00000452 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.54E-10, avg # of iterations = 1.0 negative rho (up, down): 6.375E-04 5.000E-04 total cpu time spent up to now is 24886.1 secs total energy = -4875.92594156 Ry Harris-Foulkes estimate = -4875.92594176 Ry estimated scf accuracy < 0.00000804 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.54E-10, avg # of iterations = 1.0 negative rho (up, down): 6.369E-04 4.994E-04 total cpu time spent up to now is 24893.3 secs total energy = -4875.92594172 Ry Harris-Foulkes estimate = -4875.92594174 Ry estimated scf accuracy < 0.00000087 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 1.0 negative rho (up, down): 6.364E-04 4.989E-04 total cpu time spent up to now is 24900.5 secs total energy = -4875.92594177 Ry Harris-Foulkes estimate = -4875.92594176 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 2.0 negative rho (up, down): 6.361E-04 4.986E-04 total cpu time spent up to now is 24908.5 secs total energy = -4875.92594178 Ry Harris-Foulkes estimate = -4875.92594180 Ry estimated scf accuracy < 0.00000074 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.358E-04 4.983E-04 total cpu time spent up to now is 24915.7 secs total energy = -4875.92594181 Ry Harris-Foulkes estimate = -4875.92594180 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 2.0 negative rho (up, down): 6.357E-04 4.981E-04 total cpu time spent up to now is 24923.6 secs total energy = -4875.92594180 Ry Harris-Foulkes estimate = -4875.92594182 Ry estimated scf accuracy < 0.00000146 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.355E-04 4.980E-04 total cpu time spent up to now is 24930.7 secs total energy = -4875.92594180 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 0.00000313 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.354E-04 4.979E-04 total cpu time spent up to now is 24937.9 secs total energy = -4875.92594183 Ry Harris-Foulkes estimate = -4875.92594183 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.354E-04 4.978E-04 total cpu time spent up to now is 24945.0 secs total energy = -4875.92594183 Ry Harris-Foulkes estimate = -4875.92594183 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.977E-04 total cpu time spent up to now is 24952.2 secs total energy = -4875.92594183 Ry Harris-Foulkes estimate = -4875.92594183 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.976E-04 total cpu time spent up to now is 24959.4 secs total energy = -4875.92594183 Ry Harris-Foulkes estimate = -4875.92594183 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.84E-12, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.976E-04 total cpu time spent up to now is 24966.5 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 8.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.976E-04 total cpu time spent up to now is 24973.6 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 1.4 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 24981.4 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 24988.5 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 4.7E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 24995.7 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 25002.9 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 25010.0 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 25017.2 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 25024.4 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 25031.5 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 8.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 25038.7 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.74E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 25045.9 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.74E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 25053.1 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.74E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 25060.2 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.975E-04 total cpu time spent up to now is 25067.5 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 25074.6 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 25081.8 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 25088.9 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 25096.0 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 total cpu time spent up to now is 25103.2 secs total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 4.974E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7157 constr: 0.0000 atom: 2 charge: 7.3483 magn: 0.7165 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6508 constr: 0.0000 atom: 4 charge: 7.3374 magn: 0.6540 constr: 0.0000 atom: 5 charge: 7.3419 magn: 0.6149 constr: 0.0000 atom: 6 charge: 7.3421 magn: 0.6198 constr: 0.0000 atom: 7 charge: 7.3323 magn: 0.6080 constr: 0.0000 atom: 8 charge: 7.3316 magn: 0.6207 constr: 0.0000 atom: 9 charge: 7.2914 magn: 0.6349 constr: 0.0000 atom: 10 charge: 7.2942 magn: 0.6316 constr: 0.0000 atom: 11 charge: 7.0288 magn: 0.6762 constr: 0.0000 atom: 12 charge: 7.2050 magn: 0.5776 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7165 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 15 charge: 7.3373 magn: 0.6503 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6449 constr: 0.0000 atom: 17 charge: 7.3420 magn: 0.6180 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6080 constr: 0.0000 atom: 19 charge: 7.3339 magn: 0.6110 constr: 0.0000 atom: 20 charge: 7.3324 magn: 0.6177 constr: 0.0000 atom: 21 charge: 7.3098 magn: 0.6325 constr: 0.0000 atom: 22 charge: 7.2725 magn: 0.6254 constr: 0.0000 atom: 23 charge: 7.2701 magn: 0.7007 constr: 0.0000 atom: 24 charge: 7.2648 magn: 0.6895 constr: 0.0000 atom: 25 charge: 7.3481 magn: 0.7197 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6509 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6451 constr: 0.0000 atom: 29 charge: 7.3418 magn: 0.6117 constr: 0.0000 atom: 30 charge: 7.3417 magn: 0.6214 constr: 0.0000 atom: 31 charge: 7.3346 magn: 0.6069 constr: 0.0000 atom: 32 charge: 7.3317 magn: 0.6186 constr: 0.0000 atom: 33 charge: 7.2791 magn: 0.6277 constr: 0.0000 atom: 34 charge: 7.3141 magn: 0.6326 constr: 0.0000 atom: 35 charge: 7.2795 magn: 0.6866 constr: 0.0000 atom: 36 charge: 7.2937 magn: 0.6808 constr: 0.0000 atom: 37 charge: 7.3482 magn: 0.7183 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7186 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6503 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6442 constr: 0.0000 atom: 41 charge: 7.3418 magn: 0.6117 constr: 0.0000 atom: 42 charge: 7.3417 magn: 0.6111 constr: 0.0000 atom: 43 charge: 7.3358 magn: 0.6098 constr: 0.0000 atom: 44 charge: 7.3335 magn: 0.6208 constr: 0.0000 atom: 45 charge: 7.3047 magn: 0.6306 constr: 0.0000 atom: 46 charge: 7.2937 magn: 0.6286 constr: 0.0000 atom: 47 charge: 7.2518 magn: 0.6999 constr: 0.0000 atom: 48 charge: 7.2258 magn: 0.6959 constr: 0.0000 atom: 49 charge: 0.1462 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.2073 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0111 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0724 magn: 0.0000 constr: 0.0000 atom: 53 charge: 0.0588 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.7223 magn: -0.0012 constr: 0.0000 total cpu time spent up to now is 25110.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6432 -13.5563 -7.3717 -7.0284 -6.5423 -5.8960 -5.5622 -4.2444 -3.7097 -3.7050 -3.7002 -3.6936 -3.0555 -2.9524 -2.9489 -2.9417 -2.8704 -2.6429 -2.4525 -2.4440 -2.4345 -2.4300 -2.2579 -2.2313 -2.2302 -2.1753 -2.1748 -2.1708 -2.1297 -2.1294 -2.0414 -2.0380 -2.0368 -1.9637 -1.7874 -1.7787 -1.7679 -1.7323 -1.7320 -1.5496 -1.5081 -1.5048 -1.5043 -1.4354 -1.3872 -1.3843 -1.3813 -1.3638 -1.3631 -1.3512 -1.2481 -1.2438 -1.2354 -1.2233 -1.2137 -1.2090 -1.0361 -0.9497 -0.9464 -0.9451 -0.9410 -0.9404 -0.9337 -0.9335 -0.9296 -0.8037 -0.7986 -0.7972 -0.7948 -0.7942 -0.7890 -0.7833 -0.7810 -0.7735 -0.7710 -0.7154 -0.7108 -0.7089 -0.7076 -0.6882 -0.6864 -0.6842 -0.6529 -0.6233 -0.5958 -0.5957 -0.5944 -0.5919 -0.5120 -0.4210 -0.4167 -0.4160 -0.3978 -0.3628 -0.3568 -0.3541 -0.3466 -0.2360 -0.2291 -0.2276 -0.2201 -0.1984 -0.1667 -0.1617 -0.1521 -0.1505 -0.0851 -0.0762 -0.0748 -0.0693 -0.0657 -0.0643 -0.0602 -0.0466 0.0005 0.0164 0.0233 0.0282 0.0364 0.0562 0.0637 0.0717 0.0794 0.1460 0.1583 0.1679 0.1689 0.1794 0.1862 0.1941 0.2207 0.3137 0.3178 0.3210 0.3433 0.3591 0.3603 0.4957 0.5106 0.5163 0.5341 0.5444 0.5931 0.6145 0.6152 0.6154 0.6156 0.6326 0.6483 0.6757 0.6804 0.6889 0.7026 0.7068 0.7138 0.7145 0.7210 0.7464 0.7876 0.7956 0.8119 0.8309 0.8321 0.8430 0.8717 0.8942 0.8953 0.9002 0.9046 0.9231 0.9285 0.9304 0.9320 0.9323 0.9677 0.9737 0.9958 1.0013 1.0100 1.0224 1.0285 1.0300 1.0351 1.0418 1.0856 1.1042 1.1085 1.1127 1.1350 1.1373 1.1451 1.1463 1.1554 1.1867 1.1875 1.1903 1.1964 1.2472 1.2908 1.2971 1.3053 1.3404 1.3435 1.3559 1.3571 1.3629 1.3642 1.3666 1.3696 1.3732 1.3806 1.4737 1.5216 1.5272 1.5285 1.5421 1.5560 1.5607 1.5652 1.5782 1.6203 1.6338 1.6693 1.6733 1.6992 1.7073 1.7077 1.7103 1.7223 1.7271 1.7297 1.7662 1.7663 1.7830 1.7951 1.7970 1.8537 1.8603 1.8650 1.8735 1.8779 1.8808 1.8851 1.8867 1.8938 1.8977 1.9121 1.9820 1.9830 1.9938 1.9978 2.0034 2.0069 2.0144 2.0155 2.0347 2.0374 2.0778 2.2666 2.2707 2.6062 2.6149 2.6210 2.6404 2.6575 2.6800 2.6999 2.7573 3.2230 3.2459 3.2553 3.2642 3.3401 3.3977 3.4148 3.4246 3.4304 3.7327 3.7410 3.7606 3.9314 4.3456 5.0172 5.3023 5.3085 5.3147 5.3369 5.3760 5.6011 5.9895 6.5180 6.5768 6.6837 6.8567 6.8662 6.9453 6.9808 6.9979 6.9981 7.0789 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6432 -13.5565 -7.3735 -7.0268 -6.1923 -5.8758 -5.2431 -5.1624 -4.2923 -3.9408 -3.4529 -3.4497 -3.1278 -2.9054 -2.8295 -2.8163 -2.8082 -2.7121 -2.5636 -2.5550 -2.5145 -2.4813 -2.2713 -2.2597 -2.2140 -2.1324 -2.1078 -2.0506 -2.0490 -1.9460 -1.9242 -1.9146 -1.9015 -1.8657 -1.7219 -1.6720 -1.6527 -1.6288 -1.6189 -1.5925 -1.5780 -1.5719 -1.5533 -1.4656 -1.4407 -1.3783 -1.3457 -1.3434 -1.3375 -1.3325 -1.3175 -1.2986 -1.2819 -1.2407 -1.2344 -1.2219 -1.1924 -1.1801 -1.1596 -1.1407 -1.1390 -1.1277 -1.0743 -1.0635 -1.0500 -0.9697 -0.8889 -0.8821 -0.8136 -0.8099 -0.7791 -0.7690 -0.7648 -0.7570 -0.7542 -0.7468 -0.7412 -0.7328 -0.6864 -0.6276 -0.5812 -0.5564 -0.5374 -0.5253 -0.5042 -0.4830 -0.4636 -0.4591 -0.4000 -0.3918 -0.3668 -0.3634 -0.3618 -0.3558 -0.3286 -0.3239 -0.3060 -0.2923 -0.2578 -0.2230 -0.2139 -0.1520 -0.1100 -0.1076 -0.0883 -0.0830 -0.0789 -0.0708 -0.0617 -0.0548 -0.0418 -0.0322 -0.0119 0.0059 0.0470 0.0577 0.0681 0.0896 0.0927 0.1137 0.1359 0.1425 0.1490 0.1550 0.1591 0.1657 0.1955 0.2061 0.2562 0.2683 0.2832 0.2873 0.2905 0.2993 0.3104 0.3149 0.3435 0.3474 0.3665 0.4522 0.4569 0.4799 0.4868 0.5083 0.5106 0.5140 0.5234 0.5269 0.5367 0.5536 0.5595 0.5675 0.5961 0.6000 0.6581 0.7171 0.7240 0.7417 0.7495 0.7527 0.7663 0.7738 0.7818 0.7839 0.7875 0.7977 0.8074 0.8269 0.9065 0.9221 0.9283 0.9300 0.9619 0.9781 0.9862 0.9930 1.0432 1.0558 1.0599 1.0660 1.0823 1.1002 1.1289 1.1454 1.1495 1.1723 1.1789 1.1929 1.2345 1.2458 1.2648 1.2729 1.2832 1.2941 1.3071 1.3085 1.3197 1.3324 1.3377 1.3462 1.3608 1.3794 1.4014 1.4048 1.4077 1.4177 1.4221 1.4297 1.4459 1.4974 1.5060 1.5160 1.5195 1.5300 1.5366 1.5424 1.5472 1.5748 1.5938 1.5949 1.6223 1.6263 1.6282 1.6349 1.6680 1.6888 1.6956 1.7008 1.7040 1.7052 1.7216 1.7245 1.7315 1.7432 1.7482 1.7551 1.7638 1.7823 1.7899 1.8050 1.8087 1.8150 1.8194 1.8245 1.8316 1.8491 1.8535 1.8851 1.8892 1.8969 1.8977 1.9150 1.9333 1.9823 2.0079 2.0169 2.0312 2.0464 2.1082 2.2852 2.2917 2.3330 2.3385 2.4882 2.4939 2.5342 2.5685 2.5757 2.7428 2.9629 3.5158 3.5631 3.7183 3.7464 3.7852 3.8544 4.0461 4.1852 4.7352 4.8167 4.9317 5.0930 5.1010 5.1293 5.2946 5.3588 5.4283 5.6449 5.7766 6.1536 6.2046 6.3402 6.6707 6.8131 6.8566 6.9481 7.0302 7.1258 7.2768 7.3541 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6431 -13.5571 -7.3750 -7.0279 -5.9017 -5.8033 -4.9270 -4.8533 -4.8504 -4.0381 -4.0288 -3.9807 -3.6718 -3.3495 -3.0360 -2.9451 -2.7152 -2.5642 -2.3502 -2.2953 -2.2855 -2.0524 -2.0287 -2.0275 -2.0178 -1.9737 -1.9464 -1.9241 -1.8874 -1.8742 -1.8588 -1.8445 -1.8101 -1.7720 -1.6352 -1.6329 -1.6078 -1.6003 -1.5691 -1.5682 -1.5482 -1.4903 -1.4775 -1.4753 -1.4618 -1.4572 -1.4335 -1.4235 -1.3987 -1.3949 -1.3845 -1.3669 -1.3366 -1.3341 -1.3316 -1.3248 -1.2803 -1.2527 -1.2448 -1.2233 -1.1726 -1.1678 -1.0395 -1.0363 -1.0081 -0.9973 -0.9814 -0.9184 -0.9098 -0.8692 -0.8623 -0.8486 -0.7998 -0.7896 -0.7836 -0.7594 -0.7298 -0.7175 -0.6289 -0.5865 -0.5685 -0.5665 -0.5620 -0.5557 -0.5426 -0.5228 -0.4822 -0.4697 -0.4600 -0.4569 -0.4535 -0.3969 -0.3767 -0.3757 -0.2771 -0.2453 -0.2416 -0.1892 -0.1685 -0.1519 -0.1408 -0.1126 -0.1062 -0.0991 -0.0834 -0.0718 -0.0622 -0.0472 -0.0329 -0.0119 -0.0085 -0.0035 -0.0008 0.0027 0.0792 0.0851 0.1043 0.1086 0.1281 0.1350 0.1433 0.1502 0.1647 0.1760 0.1797 0.2018 0.2040 0.2154 0.2287 0.2451 0.2642 0.2741 0.2781 0.2930 0.2964 0.3199 0.3319 0.3368 0.3437 0.3584 0.4178 0.4468 0.4608 0.4741 0.4813 0.5023 0.5051 0.5305 0.5498 0.5627 0.5726 0.5731 0.5780 0.5835 0.5912 0.6085 0.6222 0.6651 0.7213 0.7267 0.7743 0.7756 0.7816 0.7972 0.8062 0.8126 0.8161 0.8209 0.8279 0.8379 0.8410 0.8821 0.9052 0.9176 0.9357 0.9449 0.9826 0.9962 1.0026 1.0053 1.0156 1.0788 1.0846 1.0884 1.1027 1.1170 1.1371 1.1672 1.1772 1.1797 1.2144 1.2226 1.2272 1.2281 1.2413 1.2466 1.2500 1.2519 1.2821 1.2969 1.2998 1.3389 1.3484 1.3985 1.4019 1.4115 1.4159 1.4241 1.4274 1.4554 1.4671 1.4748 1.4801 1.4814 1.4962 1.5101 1.5156 1.5289 1.5391 1.5491 1.5845 1.6065 1.6323 1.6446 1.6597 1.6648 1.7096 1.7301 1.7340 1.7485 1.7574 1.7714 1.7723 1.7746 1.7924 1.7999 1.8018 1.8072 1.8138 1.8196 1.8346 1.8553 1.8713 1.8726 1.8818 1.8867 1.8902 1.8929 1.9007 1.9060 1.9082 1.9133 1.9191 1.9262 1.9294 1.9565 1.9917 1.9979 2.0048 2.0511 2.4863 2.5554 2.5996 2.6011 2.7079 3.0507 3.2644 3.2806 3.7008 3.7126 3.9121 4.0224 4.0338 4.0445 4.2957 4.3205 4.3933 4.4063 4.4357 4.5834 4.5894 4.6369 5.2842 5.4635 5.6245 5.6336 5.6548 5.6745 5.7548 6.0252 6.0729 6.0745 6.2273 6.4690 6.5187 6.5786 6.6289 6.6954 6.9338 6.9572 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6431 -13.5571 -7.3733 -7.0289 -6.1911 -5.8640 -5.2445 -5.1642 -4.2954 -3.9435 -3.4524 -3.4479 -3.1395 -2.8879 -2.8291 -2.8150 -2.8088 -2.7182 -2.5632 -2.5552 -2.5151 -2.4741 -2.2713 -2.2602 -2.2123 -2.1321 -2.1124 -2.0523 -2.0500 -1.9465 -1.9251 -1.9147 -1.9005 -1.8600 -1.7198 -1.6727 -1.6520 -1.6288 -1.6192 -1.5917 -1.5824 -1.5719 -1.5534 -1.4651 -1.4446 -1.3791 -1.3443 -1.3435 -1.3371 -1.3332 -1.3165 -1.2981 -1.2819 -1.2409 -1.2346 -1.2214 -1.1923 -1.1805 -1.1597 -1.1455 -1.1381 -1.1280 -1.0757 -1.0631 -1.0497 -0.9699 -0.8900 -0.8806 -0.8136 -0.8097 -0.7805 -0.7700 -0.7644 -0.7585 -0.7522 -0.7480 -0.7416 -0.7337 -0.6879 -0.6220 -0.5812 -0.5549 -0.5365 -0.5278 -0.5046 -0.4831 -0.4629 -0.4588 -0.4004 -0.3927 -0.3678 -0.3624 -0.3603 -0.3547 -0.3292 -0.3254 -0.3075 -0.2917 -0.2592 -0.2238 -0.2141 -0.1498 -0.1092 -0.1068 -0.0865 -0.0822 -0.0813 -0.0717 -0.0625 -0.0562 -0.0409 -0.0324 -0.0145 0.0090 0.0480 0.0577 0.0679 0.0904 0.0928 0.1108 0.1383 0.1424 0.1485 0.1558 0.1584 0.1651 0.1955 0.2067 0.2536 0.2680 0.2807 0.2875 0.2921 0.2996 0.3107 0.3156 0.3381 0.3523 0.3673 0.4504 0.4575 0.4810 0.4874 0.5074 0.5116 0.5143 0.5229 0.5280 0.5347 0.5536 0.5595 0.5632 0.5961 0.6038 0.6572 0.7158 0.7298 0.7406 0.7478 0.7538 0.7696 0.7710 0.7815 0.7835 0.7877 0.7967 0.8052 0.8258 0.9061 0.9214 0.9276 0.9313 0.9626 0.9757 0.9813 0.9995 1.0437 1.0552 1.0627 1.0660 1.0828 1.1000 1.1290 1.1458 1.1521 1.1621 1.1813 1.1937 1.2363 1.2466 1.2644 1.2743 1.2835 1.2918 1.3084 1.3098 1.3202 1.3320 1.3381 1.3465 1.3557 1.3787 1.3998 1.4067 1.4083 1.4182 1.4223 1.4298 1.4461 1.4986 1.5050 1.5134 1.5200 1.5284 1.5376 1.5413 1.5473 1.5765 1.5948 1.6011 1.6210 1.6262 1.6279 1.6337 1.6679 1.6881 1.6953 1.7004 1.7041 1.7052 1.7216 1.7242 1.7314 1.7427 1.7482 1.7550 1.7660 1.7812 1.7905 1.8045 1.8087 1.8153 1.8194 1.8240 1.8317 1.8461 1.8535 1.8856 1.8914 1.8967 1.8977 1.9136 1.9338 1.9820 2.0093 2.0165 2.0324 2.0465 2.1080 2.2841 2.2935 2.3329 2.3376 2.4840 2.4966 2.5208 2.5726 2.5839 2.7407 2.9650 3.5243 3.5511 3.7207 3.7441 3.7836 3.8340 4.0448 4.1964 4.7478 4.8031 4.9429 5.0924 5.0993 5.1306 5.2215 5.3709 5.4610 5.6077 5.7851 6.1343 6.2028 6.3292 6.6667 6.8411 6.8611 6.9074 7.0468 7.1513 7.2936 7.3452 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6430 -13.5571 -7.3749 -7.0278 -5.8996 -5.8057 -4.9288 -4.8535 -4.8486 -4.0349 -4.0282 -3.9818 -3.6750 -3.3526 -3.0256 -2.9438 -2.7300 -2.5600 -2.3495 -2.2936 -2.2856 -2.0503 -2.0287 -2.0279 -2.0196 -1.9730 -1.9454 -1.9257 -1.8868 -1.8751 -1.8569 -1.8453 -1.8101 -1.7722 -1.6360 -1.6326 -1.6084 -1.5972 -1.5706 -1.5674 -1.5482 -1.4921 -1.4792 -1.4718 -1.4614 -1.4576 -1.4340 -1.4212 -1.3983 -1.3961 -1.3846 -1.3676 -1.3365 -1.3341 -1.3316 -1.3250 -1.2809 -1.2532 -1.2446 -1.2237 -1.1712 -1.1701 -1.0392 -1.0377 -1.0085 -0.9968 -0.9820 -0.9172 -0.9097 -0.8702 -0.8578 -0.8511 -0.8048 -0.7882 -0.7804 -0.7594 -0.7257 -0.7178 -0.6291 -0.5850 -0.5661 -0.5636 -0.5624 -0.5572 -0.5423 -0.5307 -0.4822 -0.4705 -0.4607 -0.4591 -0.4556 -0.3963 -0.3769 -0.3767 -0.2734 -0.2472 -0.2414 -0.1898 -0.1710 -0.1528 -0.1401 -0.1132 -0.1030 -0.0981 -0.0859 -0.0738 -0.0627 -0.0461 -0.0338 -0.0129 -0.0086 -0.0007 0.0010 0.0031 0.0864 0.0911 0.0963 0.1109 0.1202 0.1424 0.1479 0.1564 0.1638 0.1765 0.1821 0.1952 0.2043 0.2074 0.2238 0.2433 0.2632 0.2728 0.2737 0.2923 0.3046 0.3244 0.3311 0.3387 0.3438 0.3605 0.4167 0.4480 0.4592 0.4728 0.4803 0.5030 0.5071 0.5330 0.5518 0.5650 0.5734 0.5743 0.5781 0.5815 0.5931 0.6077 0.6160 0.6615 0.7168 0.7291 0.7700 0.7736 0.7791 0.7965 0.8066 0.8096 0.8175 0.8279 0.8314 0.8377 0.8506 0.8836 0.9075 0.9144 0.9304 0.9483 0.9855 0.9980 1.0003 1.0032 1.0187 1.0758 1.0875 1.0982 1.1011 1.1056 1.1348 1.1685 1.1758 1.1813 1.2082 1.2223 1.2269 1.2279 1.2404 1.2486 1.2512 1.2532 1.2818 1.2947 1.2978 1.3398 1.3477 1.4000 1.4013 1.4146 1.4195 1.4252 1.4277 1.4554 1.4712 1.4759 1.4794 1.4830 1.4889 1.5102 1.5149 1.5290 1.5327 1.5480 1.5838 1.6068 1.6359 1.6458 1.6611 1.6668 1.7101 1.7291 1.7331 1.7447 1.7568 1.7711 1.7731 1.7752 1.7934 1.7997 1.8016 1.8062 1.8139 1.8178 1.8337 1.8547 1.8715 1.8736 1.8824 1.8863 1.8901 1.8934 1.8999 1.9049 1.9088 1.9118 1.9212 1.9262 1.9309 1.9550 1.9940 1.9961 2.0039 2.0490 2.4830 2.5598 2.5963 2.6017 2.7137 3.0374 3.2646 3.2775 3.7058 3.7091 3.9115 4.0263 4.0427 4.0717 4.2956 4.3126 4.3825 4.4252 4.4407 4.5627 4.5861 4.6039 5.2836 5.5291 5.6224 5.6398 5.6559 5.6766 5.7877 6.0204 6.0725 6.0824 6.1905 6.4036 6.5351 6.5816 6.6007 6.6981 6.9494 6.9537 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6336 -13.5514 -7.3671 -7.0217 -6.5929 -5.9013 -5.6055 -4.2776 -3.7161 -3.7139 -3.7093 -3.7029 -3.0183 -2.9314 -2.9280 -2.9211 -2.8274 -2.5410 -2.1150 -2.1085 -2.0889 -2.0838 -1.9835 -1.9332 -1.9297 -1.9271 -1.9195 -1.9192 -1.9037 -1.8778 -1.8766 -1.8624 -1.8616 -1.8212 -1.3989 -1.3821 -1.2476 -1.2190 -1.1931 -1.1877 -1.1868 -1.1721 -1.1720 -1.0725 -1.0704 -1.0690 -1.0219 -0.8822 -0.8772 -0.8752 -0.8682 -0.8440 -0.8005 -0.7989 -0.7692 -0.7256 -0.6121 -0.5672 -0.5642 -0.5451 -0.5325 -0.4376 -0.3584 -0.3512 -0.3506 -0.3431 -0.2665 -0.2634 -0.2595 -0.2536 -0.2389 -0.2364 -0.2322 -0.2275 -0.2215 -0.2156 -0.1681 -0.1617 -0.1566 -0.1276 -0.1119 -0.1107 -0.1101 -0.0859 -0.0454 -0.0452 -0.0452 -0.0439 0.0863 0.0887 0.0912 0.1065 0.1178 0.1242 0.1286 0.1297 0.1371 0.2900 0.2927 0.3189 0.3214 0.3711 0.3956 0.4009 0.4045 0.4486 0.4586 0.4724 0.4872 0.5053 0.5065 0.5112 0.5198 0.5277 0.6016 0.6174 0.6226 0.6271 0.6328 0.6396 0.6934 0.7287 0.7319 0.7350 0.7415 0.7500 0.7523 0.7925 0.7945 0.8063 0.8304 0.9127 0.9294 0.9407 0.9569 0.9589 0.9620 0.9668 0.9787 1.0673 1.0684 1.1512 1.2023 1.2665 1.2842 1.2917 1.3026 1.3098 1.3293 1.3299 1.3300 1.3310 1.3395 1.3496 1.3685 1.3743 1.3878 1.3970 1.3970 1.4093 1.4105 1.4288 1.4592 1.4916 1.4938 1.4955 1.5021 1.5143 1.5152 1.5241 1.5637 1.5703 1.5863 1.6127 1.6170 1.6198 1.6317 1.6377 1.6379 1.6418 1.6728 1.6919 1.6954 1.6974 1.7353 1.7394 1.7423 1.7561 1.7588 1.7668 1.7782 1.7909 1.7929 1.8238 1.8330 1.8367 1.8378 1.8409 1.8958 1.9015 1.9423 1.9531 1.9558 1.9777 1.9834 2.0449 2.0672 2.0736 2.0923 2.0977 2.1018 2.1037 2.1046 2.1079 2.1181 2.1202 2.1439 2.1830 2.1836 2.1938 2.2407 2.2721 2.3116 2.3862 2.4236 2.4265 2.4537 2.4789 2.4810 2.4849 2.4967 2.5036 2.5075 2.5110 2.5141 2.5213 2.5292 2.5410 2.5423 2.5664 2.5671 2.6179 2.6325 2.6366 2.6409 2.6453 2.6454 2.6493 2.7386 2.7614 2.7625 2.7659 2.7864 2.7891 2.7955 2.8019 2.8030 2.8128 2.9248 2.9716 2.9805 2.9993 3.0877 3.1068 3.1773 3.1882 3.1931 3.2138 3.4130 3.6552 3.6623 3.6653 3.7285 3.8890 3.8960 3.8987 3.9112 4.1640 4.1706 4.1892 4.2777 4.3900 5.0213 5.3336 5.3351 5.5496 5.5805 5.6223 5.8185 5.9941 6.4985 6.6777 6.7727 6.9405 6.9483 7.0372 7.0494 7.1415 7.1948 7.1949 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6335 -13.5516 -7.3690 -7.0197 -6.2415 -5.8774 -5.2888 -5.2067 -4.3259 -3.9675 -3.4448 -3.4427 -3.1174 -2.8402 -2.7520 -2.7353 -2.7343 -2.6326 -2.4387 -2.3463 -2.3405 -2.3137 -1.9520 -1.9480 -1.9250 -1.9032 -1.8803 -1.7835 -1.7282 -1.6875 -1.6833 -1.6759 -1.5279 -1.5117 -1.3581 -1.2399 -1.2365 -1.2204 -1.2157 -1.1954 -1.1125 -1.0824 -1.0792 -1.0761 -1.0557 -1.0508 -1.0083 -0.8852 -0.8733 -0.8256 -0.8137 -0.7990 -0.7851 -0.7811 -0.7724 -0.7619 -0.7608 -0.7138 -0.7063 -0.6926 -0.6796 -0.6695 -0.6097 -0.5753 -0.5018 -0.4793 -0.3812 -0.3593 -0.3552 -0.3407 -0.3264 -0.2885 -0.2826 -0.2653 -0.2464 -0.2360 -0.2353 -0.2327 -0.1935 -0.1228 -0.0167 0.0018 0.0089 0.0311 0.0371 0.0395 0.0600 0.0742 0.1146 0.1268 0.1279 0.1471 0.1608 0.1653 0.1724 0.1796 0.2638 0.2671 0.2930 0.3174 0.4143 0.4332 0.4449 0.4494 0.4562 0.4652 0.4816 0.4858 0.5047 0.5087 0.5188 0.5244 0.5509 0.5800 0.6164 0.6278 0.6324 0.6352 0.6801 0.6906 0.7194 0.7226 0.7247 0.7315 0.7636 0.7808 0.7854 0.8048 0.8092 0.8322 0.9028 0.9204 0.9266 0.9473 0.9505 0.9684 0.9814 0.9996 1.0661 1.0734 1.0761 1.1151 1.1200 1.1263 1.1330 1.1392 1.1574 1.1607 1.1746 1.1798 1.1846 1.2225 1.2299 1.2384 1.2495 1.3221 1.3271 1.3380 1.3449 1.3503 1.3693 1.3936 1.3969 1.3992 1.4089 1.4217 1.4857 1.4912 1.5018 1.5224 1.5348 1.5412 1.5589 1.5641 1.5928 1.6061 1.6317 1.6771 1.6914 1.6938 1.7002 1.7194 1.7415 1.7709 1.7877 1.7944 1.8098 1.8215 1.8323 1.8522 1.8549 1.8869 1.9089 1.9346 1.9410 1.9757 1.9813 1.9826 1.9923 2.0195 2.0418 2.0428 2.0495 2.0794 2.0892 2.1096 2.1114 2.1238 2.1512 2.1573 2.1737 2.1747 2.1812 2.1891 2.1953 2.1968 2.2163 2.2293 2.2738 2.2815 2.3242 2.3262 2.3325 2.3367 2.3536 2.3669 2.3738 2.3808 2.3887 2.3959 2.4048 2.4113 2.4203 2.4260 2.4402 2.4587 2.4870 2.4915 2.5044 2.5281 2.5470 2.5534 2.5564 2.5643 2.5698 2.5802 2.5861 2.6114 2.6120 2.6466 2.6513 2.6537 2.6732 2.7136 2.7630 2.7957 2.8036 2.8431 2.8938 2.8997 2.9128 2.9243 2.9275 3.0228 3.0392 3.0468 3.0916 3.1371 3.2487 3.4262 3.7863 3.8438 3.9563 4.0942 4.1089 4.1372 4.3082 4.5642 4.9362 5.0069 5.0467 5.3423 5.4174 5.4313 5.4464 5.5362 5.5898 5.8124 6.0115 6.2084 6.3156 6.3448 6.8322 6.8849 6.9139 7.0194 7.1430 7.2256 7.3423 7.3824 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6334 -13.5523 -7.3705 -7.0208 -5.9246 -5.8278 -4.9684 -4.8920 -4.8889 -4.0551 -4.0468 -3.9913 -3.6843 -3.2994 -2.9840 -2.8956 -2.6068 -2.3979 -2.2250 -2.1254 -2.1147 -1.7300 -1.7117 -1.7086 -1.7000 -1.6869 -1.6419 -1.6272 -1.6261 -1.5991 -1.5866 -1.5375 -1.5090 -1.4796 -1.2227 -1.2212 -1.2132 -1.2028 -1.1844 -1.1812 -1.0991 -1.0904 -1.0603 -1.0345 -1.0272 -1.0173 -1.0003 -0.9886 -0.9696 -0.9603 -0.9518 -0.9241 -0.8544 -0.8526 -0.8249 -0.8028 -0.7886 -0.7684 -0.7596 -0.6945 -0.6462 -0.6446 -0.6381 -0.6110 -0.5991 -0.5936 -0.5424 -0.5146 -0.4609 -0.4451 -0.3338 -0.3239 -0.3050 -0.2877 -0.2833 -0.2472 -0.2379 -0.2336 -0.1844 -0.1601 -0.1310 -0.0898 -0.0869 -0.0693 -0.0211 -0.0156 0.0600 0.0615 0.1194 0.1256 0.1510 0.1529 0.2003 0.2005 0.2811 0.3146 0.3442 0.3480 0.3573 0.3831 0.3902 0.3911 0.4120 0.4140 0.4342 0.4920 0.4999 0.5035 0.5078 0.5179 0.5317 0.5342 0.5377 0.5459 0.5791 0.6052 0.6372 0.7127 0.7316 0.7349 0.7502 0.7606 0.7832 0.7948 0.8059 0.8150 0.8209 0.8274 0.8488 0.8656 0.9052 0.9111 0.9355 0.9448 0.9471 0.9532 0.9697 0.9720 0.9751 0.9992 1.0148 1.0632 1.0928 1.1055 1.1122 1.1203 1.1298 1.1314 1.1396 1.1491 1.1500 1.1742 1.1797 1.2230 1.2334 1.2402 1.2421 1.2716 1.3516 1.3632 1.3945 1.3971 1.4263 1.4338 1.4369 1.4471 1.4533 1.4576 1.4774 1.4903 1.4918 1.5456 1.5556 1.5669 1.5724 1.5865 1.6066 1.6381 1.6442 1.6471 1.6503 1.6932 1.7083 1.7108 1.7266 1.7378 1.7402 1.8051 1.8451 1.8518 1.8578 1.8646 1.8749 1.8988 1.9020 1.9049 1.9163 1.9259 1.9318 1.9518 1.9598 1.9981 2.0205 2.0385 2.0410 2.0729 2.0809 2.0854 2.1146 2.1326 2.1393 2.1401 2.1491 2.1519 2.1710 2.1823 2.1892 2.1972 2.2174 2.2249 2.2439 2.2797 2.2857 2.3060 2.3550 2.3685 2.3863 2.4111 2.4330 2.4587 2.4653 2.4706 2.4853 2.4933 2.4983 2.5130 2.5163 2.5180 2.5228 2.5326 2.5551 2.5976 2.6040 2.6142 2.6211 2.6316 2.6404 2.6455 2.6533 2.6564 2.6637 2.6765 2.6813 2.6949 2.6992 2.7171 2.7277 2.7690 2.7780 2.7916 3.0053 3.0240 3.1286 3.1383 3.1454 3.4212 3.7061 3.7228 4.1521 4.1681 4.2039 4.3149 4.4202 4.4335 4.5744 4.6400 4.6500 4.6607 4.6850 4.8284 4.8502 4.8610 5.3533 5.5947 5.7828 5.8664 5.8922 5.9079 5.9581 6.1241 6.3112 6.3407 6.3440 6.5101 6.6381 6.6876 6.7867 6.8254 7.1152 7.1435 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6335 -13.5522 -7.3688 -7.0220 -6.2404 -5.8645 -5.2902 -5.2087 -4.3292 -3.9704 -3.4448 -3.4402 -3.1294 -2.8206 -2.7513 -2.7364 -2.7334 -2.6414 -2.4347 -2.3466 -2.3397 -2.3103 -1.9522 -1.9485 -1.9247 -1.9054 -1.8856 -1.7854 -1.7250 -1.6876 -1.6814 -1.6721 -1.5279 -1.5120 -1.3561 -1.2401 -1.2348 -1.2216 -1.2180 -1.1992 -1.1124 -1.0840 -1.0792 -1.0756 -1.0558 -1.0514 -1.0082 -0.8850 -0.8751 -0.8254 -0.8132 -0.7986 -0.7847 -0.7807 -0.7724 -0.7622 -0.7585 -0.7197 -0.7049 -0.6971 -0.6806 -0.6713 -0.6140 -0.5673 -0.5018 -0.4785 -0.3818 -0.3593 -0.3533 -0.3421 -0.3273 -0.2886 -0.2824 -0.2642 -0.2480 -0.2383 -0.2348 -0.2305 -0.1927 -0.1224 -0.0171 0.0011 0.0094 0.0319 0.0368 0.0388 0.0596 0.0746 0.1151 0.1272 0.1283 0.1469 0.1623 0.1647 0.1717 0.1781 0.2637 0.2671 0.2924 0.3168 0.4173 0.4335 0.4449 0.4500 0.4568 0.4651 0.4792 0.4880 0.5033 0.5074 0.5189 0.5237 0.5480 0.5833 0.6224 0.6259 0.6315 0.6359 0.6818 0.6895 0.7193 0.7230 0.7239 0.7319 0.7629 0.7793 0.7840 0.8057 0.8095 0.8304 0.9012 0.9205 0.9261 0.9439 0.9553 0.9657 0.9834 0.9997 1.0685 1.0715 1.0755 1.1094 1.1219 1.1256 1.1326 1.1376 1.1612 1.1653 1.1707 1.1791 1.1865 1.2214 1.2297 1.2430 1.2482 1.3226 1.3289 1.3389 1.3438 1.3480 1.3709 1.3894 1.3942 1.3983 1.4099 1.4212 1.4832 1.4864 1.5069 1.5226 1.5343 1.5417 1.5576 1.5653 1.5959 1.6054 1.6310 1.6760 1.6890 1.6953 1.7015 1.7168 1.7458 1.7668 1.7877 1.7917 1.8114 1.8213 1.8386 1.8523 1.8547 1.8869 1.9093 1.9321 1.9401 1.9708 1.9817 1.9822 1.9926 2.0182 2.0402 2.0439 2.0522 2.0809 2.0911 2.1084 2.1114 2.1217 2.1511 2.1579 2.1729 2.1766 2.1807 2.1885 2.1922 2.1989 2.2208 2.2312 2.2727 2.2852 2.3222 2.3245 2.3335 2.3371 2.3533 2.3671 2.3728 2.3781 2.3888 2.3934 2.4061 2.4161 2.4172 2.4254 2.4410 2.4595 2.4885 2.4911 2.5053 2.5271 2.5467 2.5509 2.5580 2.5644 2.5694 2.5802 2.5856 2.6114 2.6126 2.6465 2.6518 2.6549 2.6738 2.7134 2.7626 2.7962 2.8037 2.8424 2.8913 2.9016 2.9131 2.9224 2.9273 3.0172 3.0370 3.0454 3.0993 3.1397 3.2445 3.4292 3.7928 3.8328 3.9557 4.0707 4.1118 4.1430 4.3077 4.5701 4.9580 5.0010 5.0371 5.3411 5.3610 5.4269 5.4397 5.5491 5.6309 5.7602 6.0138 6.2020 6.3169 6.3352 6.8352 6.8769 6.9328 6.9976 7.1528 7.2458 7.3421 7.3930 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6334 -13.5522 -7.3704 -7.0208 -5.9225 -5.8302 -4.9703 -4.8917 -4.8875 -4.0516 -4.0464 -3.9924 -3.6876 -3.3026 -2.9732 -2.8945 -2.6215 -2.3944 -2.2230 -2.1237 -2.1151 -1.7290 -1.7106 -1.7088 -1.6999 -1.6879 -1.6432 -1.6268 -1.6259 -1.5973 -1.5880 -1.5383 -1.5090 -1.4798 -1.2246 -1.2186 -1.2136 -1.2023 -1.1840 -1.1820 -1.0982 -1.0893 -1.0582 -1.0355 -1.0266 -1.0166 -0.9982 -0.9886 -0.9685 -0.9620 -0.9495 -0.9290 -0.8544 -0.8538 -0.8258 -0.8060 -0.7885 -0.7683 -0.7579 -0.6957 -0.6508 -0.6444 -0.6403 -0.6131 -0.5985 -0.5846 -0.5374 -0.5152 -0.4604 -0.4480 -0.3311 -0.3300 -0.3046 -0.2864 -0.2841 -0.2454 -0.2404 -0.2263 -0.1846 -0.1590 -0.1283 -0.0909 -0.0850 -0.0721 -0.0248 -0.0218 0.0592 0.0612 0.1214 0.1221 0.1511 0.1524 0.1995 0.1999 0.2851 0.3125 0.3409 0.3488 0.3571 0.3836 0.3910 0.3922 0.4116 0.4173 0.4345 0.4924 0.4964 0.5011 0.5060 0.5189 0.5330 0.5364 0.5395 0.5461 0.5859 0.5970 0.6406 0.7150 0.7319 0.7339 0.7461 0.7763 0.7830 0.7978 0.8071 0.8122 0.8174 0.8206 0.8456 0.8657 0.9050 0.9146 0.9288 0.9440 0.9497 0.9615 0.9694 0.9757 0.9800 0.9971 1.0086 1.0545 1.0930 1.1041 1.1110 1.1175 1.1306 1.1323 1.1432 1.1495 1.1507 1.1789 1.1861 1.2172 1.2339 1.2403 1.2430 1.2698 1.3483 1.3668 1.3895 1.3927 1.4217 1.4383 1.4424 1.4483 1.4526 1.4562 1.4864 1.4903 1.4932 1.5398 1.5543 1.5658 1.5710 1.5874 1.6093 1.6385 1.6432 1.6470 1.6512 1.6987 1.7105 1.7123 1.7157 1.7346 1.7392 1.7981 1.8463 1.8522 1.8576 1.8648 1.8716 1.8985 1.9049 1.9089 1.9201 1.9249 1.9317 1.9533 1.9566 1.9998 2.0208 2.0365 2.0413 2.0757 2.0860 2.0918 2.1119 2.1314 2.1352 2.1411 2.1465 2.1520 2.1626 2.1849 2.1924 2.1983 2.2128 2.2263 2.2440 2.2813 2.2844 2.3061 2.3584 2.3693 2.3862 2.4089 2.4340 2.4577 2.4656 2.4710 2.4870 2.4916 2.4981 2.5132 2.5161 2.5184 2.5197 2.5321 2.5547 2.5977 2.6055 2.6135 2.6213 2.6306 2.6410 2.6457 2.6527 2.6591 2.6619 2.6744 2.6857 2.6942 2.6986 2.7135 2.7270 2.7709 2.7783 2.7877 3.0040 3.0282 3.1303 3.1386 3.1456 3.4094 3.7060 3.7196 4.1575 4.1634 4.2041 4.3531 4.4227 4.4354 4.5737 4.6296 4.6535 4.6698 4.6779 4.7845 4.8525 4.8598 5.3515 5.6604 5.7952 5.8782 5.8904 5.9078 5.9741 6.1334 6.2855 6.3379 6.3406 6.4647 6.5964 6.6926 6.7874 6.8030 7.1402 7.1468 the Fermi energy is 2.4482 ev ! total energy = -4875.92594184 Ry Harris-Foulkes estimate = -4875.92594184 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70512.72117777 Ry hartree contribution = 35795.59629901 Ry xc contribution = -2022.04761564 Ry ewald contribution = 31865.55351691 Ry Dispersion Correction = -2.24559996 Ry smearing contrib. (-TS) = -0.06136438 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell convergence has been achieved in 51 iterations negative rho (up, down): 6.352E-04 4.974E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003135 0.00039585 0.00784805 atom 2 type 1 force = -0.00039249 -0.00000716 0.00777049 atom 3 type 1 force = -0.00027454 0.00018400 0.00614403 atom 4 type 1 force = 0.00001106 0.00007947 0.00759368 atom 5 type 1 force = -0.00111864 0.00273352 -0.01315165 atom 6 type 1 force = -0.00172136 0.00161545 -0.01376348 atom 7 type 1 force = -0.00055455 0.00082378 -0.00041475 atom 8 type 1 force = 0.00000380 -0.00036935 0.00092153 atom 9 type 1 force = 0.00247877 0.00274109 -0.00110174 atom 10 type 1 force = 0.00030748 -0.00302829 -0.00012567 atom 11 type 1 force = 0.00098719 -0.00133061 0.00049119 atom 12 type 1 force = -0.00159099 -0.00135000 -0.00177742 atom 13 type 1 force = -0.00005378 -0.00026842 0.00785672 atom 14 type 1 force = 0.00023360 0.00000013 0.00786545 atom 15 type 1 force = -0.00020348 -0.00003243 0.00641938 atom 16 type 1 force = 0.00002503 0.00002075 0.00638052 atom 17 type 1 force = -0.00146459 0.00095062 -0.01329639 atom 18 type 1 force = -0.00174293 0.00203884 -0.01219388 atom 19 type 1 force = -0.00066545 0.00108967 -0.00118345 atom 20 type 1 force = 0.00036843 -0.00252032 -0.00317631 atom 21 type 1 force = 0.00160201 0.00115282 -0.00084657 atom 22 type 1 force = -0.00097337 -0.00254892 0.00168808 atom 23 type 1 force = -0.00192609 -0.00054903 0.00005480 atom 24 type 1 force = 0.00115122 0.00385000 -0.00076918 atom 25 type 1 force = -0.00001460 -0.00024091 0.00780165 atom 26 type 1 force = 0.00037219 0.00002464 0.00780136 atom 27 type 1 force = 0.00011031 0.00023116 0.00622678 atom 28 type 1 force = -0.00009216 0.00014914 0.00637027 atom 29 type 1 force = -0.00174636 0.00250360 -0.01202314 atom 30 type 1 force = -0.00096303 0.00187370 -0.01283936 atom 31 type 1 force = -0.00007234 -0.00021290 -0.00200737 atom 32 type 1 force = -0.00066034 -0.00079597 -0.00080881 atom 33 type 1 force = -0.00076996 0.00257808 0.00536544 atom 34 type 1 force = 0.00147701 -0.00113930 0.00023780 atom 35 type 1 force = 0.00092639 0.00133744 -0.00187688 atom 36 type 1 force = 0.00047359 -0.00082106 0.00100530 atom 37 type 1 force = -0.00002151 0.00033730 0.00781685 atom 38 type 1 force = -0.00027097 -0.00000057 0.00785624 atom 39 type 1 force = 0.00003744 -0.00004971 0.00632908 atom 40 type 1 force = -0.00014757 0.00002406 0.00632708 atom 41 type 1 force = -0.00157887 0.00152302 -0.01229396 atom 42 type 1 force = -0.00186763 0.00171662 -0.01191157 atom 43 type 1 force = 0.00060682 0.00159558 -0.00290032 atom 44 type 1 force = 0.00136134 -0.00041316 -0.00320203 atom 45 type 1 force = 0.00071494 -0.00084276 0.00108174 atom 46 type 1 force = 0.00152660 -0.00451041 0.00446462 atom 47 type 1 force = 0.00316361 0.00034610 0.00085079 atom 48 type 1 force = 0.00305086 -0.00251028 0.00356650 atom 49 type 2 force = -0.00311253 0.00257012 -0.00602002 atom 50 type 2 force = -0.00662869 -0.00702520 -0.00109223 atom 51 type 3 force = 0.00505007 -0.00252522 -0.00337152 atom 52 type 3 force = 0.00116620 -0.00239965 0.00062521 atom 53 type 3 force = -0.00155529 -0.00001361 0.00070327 atom 54 type 3 force = 0.00500953 0.00101870 -0.00331620 Total force = 0.022161 Total SCF correction = 0.000043 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.352E-04 4.974E-04 total stress (Ry/bohr**3) (kbar) P= -28.97 -0.00025409 -0.00000007 0.00000955 -37.38 -0.01 1.40 -0.00000007 -0.00025587 -0.00001760 -0.01 -37.64 -2.59 0.00000955 -0.00001760 -0.00008090 1.40 -2.59 -11.90 number of scf cycles = 46 number of bfgs steps = 45 energy old = -4875.9254950265 Ry energy new = -4875.9259418398 Ry CASE: energy _new < energy _old new trust radius = 0.1048699401 bohr new conv_thr = 0.0000000004 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.762921523 3.528590702 5.208405054 Ni 3.510758102 1.768981913 5.207372145 Ni 3.498116466 3.514876118 6.942356974 Ni 1.771788135 1.792417998 6.950506181 Ni 1.688678944 3.587984192 8.589720868 Ni 3.501790497 1.825502564 8.773534708 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.756801823 7.053799843 5.216421616 Ni 3.504992903 5.297489744 5.214536886 Ni 3.494942101 7.078829006 6.950741504 Ni 1.759118894 5.312199514 6.912335182 Ni 1.747594207 7.047356013 8.614409779 Ni 3.508641714 5.269009651 8.609902226 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.260922491 3.528170861 5.214338111 Ni 7.032835888 1.773583684 5.206769662 Ni 7.024312975 3.528886108 6.889208533 Ni 5.237423329 1.782274865 6.935748461 Ni 5.307260691 3.553038466 8.582612966 Ni 7.025280049 1.782398531 8.605429768 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.264446570 7.050332252 5.215408466 Ni 7.025498658 5.296357390 5.216464172 Ni 7.022602049 7.080450340 6.914493856 Ni 5.241376623 5.306017717 6.900269913 Ni 5.243109472 7.055063487 8.597259466 Ni 6.989488156 5.332905883 8.561131129 N 3.579656965 2.039424048 10.793559182 N 2.532639042 2.850348703 11.408427841 H 4.459850581 2.522257718 11.008003339 H 3.625546851 1.088992240 11.186374434 H 2.519359097 2.655597693 12.415875139 H 1.640491958 2.510032606 11.020082696 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001056 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001050 negative rho (up, down): 6.631E-04 5.225E-04 total cpu time spent up to now is 25142.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 8.483E-04 6.960E-04 total cpu time spent up to now is 25166.1 secs total energy = -4875.92637730 Ry Harris-Foulkes estimate = -4875.92665758 Ry estimated scf accuracy < 0.00232106 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 2.0 negative rho (up, down): 8.124E-04 6.607E-04 total cpu time spent up to now is 25174.0 secs total energy = -4875.92598708 Ry Harris-Foulkes estimate = -4875.92699333 Ry estimated scf accuracy < 0.01722505 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 1.2 negative rho (up, down): 8.190E-04 6.728E-04 total cpu time spent up to now is 25181.4 secs total energy = -4875.92611839 Ry Harris-Foulkes estimate = -4875.92680500 Ry estimated scf accuracy < 0.06037390 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 1.0 negative rho (up, down): 7.989E-04 6.552E-04 total cpu time spent up to now is 25188.6 secs total energy = -4875.92635051 Ry Harris-Foulkes estimate = -4875.92663310 Ry estimated scf accuracy < 0.01655583 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 1.0 negative rho (up, down): 7.376E-04 5.934E-04 total cpu time spent up to now is 25195.8 secs total energy = -4875.92603725 Ry Harris-Foulkes estimate = -4875.92694578 Ry estimated scf accuracy < 0.03662847 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 2.0 negative rho (up, down): 6.762E-04 5.333E-04 total cpu time spent up to now is 25203.6 secs total energy = -4875.92623614 Ry Harris-Foulkes estimate = -4875.92687877 Ry estimated scf accuracy < 0.01705088 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 2.0 negative rho (up, down): 6.645E-04 5.223E-04 total cpu time spent up to now is 25211.4 secs total energy = -4875.92654507 Ry Harris-Foulkes estimate = -4875.92664790 Ry estimated scf accuracy < 0.00171784 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 1.0 negative rho (up, down): 6.551E-04 5.139E-04 total cpu time spent up to now is 25218.6 secs total energy = -4875.92660103 Ry Harris-Foulkes estimate = -4875.92661620 Ry estimated scf accuracy < 0.00023963 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 1.1 negative rho (up, down): 6.488E-04 5.115E-04 total cpu time spent up to now is 25225.7 secs total energy = -4875.92660061 Ry Harris-Foulkes estimate = -4875.92664298 Ry estimated scf accuracy < 0.00094778 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 2.1 negative rho (up, down): 6.434E-04 5.040E-04 total cpu time spent up to now is 25233.6 secs total energy = -4875.92661568 Ry Harris-Foulkes estimate = -4875.92663251 Ry estimated scf accuracy < 0.00015045 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 1.0 negative rho (up, down): 6.398E-04 5.016E-04 total cpu time spent up to now is 25240.7 secs total energy = -4875.92662352 Ry Harris-Foulkes estimate = -4875.92663289 Ry estimated scf accuracy < 0.00018066 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 1.0 negative rho (up, down): 6.378E-04 5.010E-04 total cpu time spent up to now is 25247.8 secs total energy = -4875.92662684 Ry Harris-Foulkes estimate = -4875.92663450 Ry estimated scf accuracy < 0.00016082 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 1.0 negative rho (up, down): 6.358E-04 4.989E-04 total cpu time spent up to now is 25254.9 secs total energy = -4875.92663127 Ry Harris-Foulkes estimate = -4875.92663253 Ry estimated scf accuracy < 0.00001787 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 1.7 negative rho (up, down): 6.345E-04 4.975E-04 total cpu time spent up to now is 25262.5 secs total energy = -4875.92662504 Ry Harris-Foulkes estimate = -4875.92663941 Ry estimated scf accuracy < 0.00158237 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.335E-04 4.965E-04 total cpu time spent up to now is 25269.6 secs total energy = -4875.92663095 Ry Harris-Foulkes estimate = -4875.92663446 Ry estimated scf accuracy < 0.00015857 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.328E-04 4.960E-04 total cpu time spent up to now is 25276.8 secs total energy = -4875.92663164 Ry Harris-Foulkes estimate = -4875.92663426 Ry estimated scf accuracy < 0.00010468 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 1.9 negative rho (up, down): 6.323E-04 4.958E-04 total cpu time spent up to now is 25284.7 secs total energy = -4875.92663238 Ry Harris-Foulkes estimate = -4875.92663389 Ry estimated scf accuracy < 0.00003298 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.320E-04 4.956E-04 total cpu time spent up to now is 25291.9 secs total energy = -4875.92663307 Ry Harris-Foulkes estimate = -4875.92663360 Ry estimated scf accuracy < 0.00000998 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 1.0 negative rho (up, down): 6.317E-04 4.950E-04 total cpu time spent up to now is 25299.0 secs total energy = -4875.92663325 Ry Harris-Foulkes estimate = -4875.92663348 Ry estimated scf accuracy < 0.00000232 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 2.0 negative rho (up, down): 6.315E-04 4.951E-04 total cpu time spent up to now is 25306.9 secs total energy = -4875.92663324 Ry Harris-Foulkes estimate = -4875.92663356 Ry estimated scf accuracy < 0.00000629 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 1.1 negative rho (up, down): 6.314E-04 4.950E-04 total cpu time spent up to now is 25314.0 secs total energy = -4875.92663340 Ry Harris-Foulkes estimate = -4875.92663349 Ry estimated scf accuracy < 0.00000141 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 1.0 negative rho (up, down): 6.313E-04 4.948E-04 total cpu time spent up to now is 25321.2 secs total energy = -4875.92663346 Ry Harris-Foulkes estimate = -4875.92663348 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.4 negative rho (up, down): 6.312E-04 4.947E-04 total cpu time spent up to now is 25329.3 secs total energy = -4875.92663346 Ry Harris-Foulkes estimate = -4875.92663350 Ry estimated scf accuracy < 0.00000078 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.946E-04 total cpu time spent up to now is 25336.4 secs total energy = -4875.92663343 Ry Harris-Foulkes estimate = -4875.92663353 Ry estimated scf accuracy < 0.00000627 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.946E-04 total cpu time spent up to now is 25343.6 secs total energy = -4875.92663346 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000540 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.945E-04 total cpu time spent up to now is 25350.8 secs total energy = -4875.92663349 Ry Harris-Foulkes estimate = -4875.92663350 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.945E-04 total cpu time spent up to now is 25358.0 secs total energy = -4875.92663348 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000248 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.945E-04 total cpu time spent up to now is 25365.1 secs total energy = -4875.92663350 Ry Harris-Foulkes estimate = -4875.92663351 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.944E-04 total cpu time spent up to now is 25372.2 secs total energy = -4875.92663351 Ry Harris-Foulkes estimate = -4875.92663351 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.944E-04 total cpu time spent up to now is 25379.3 secs total energy = -4875.92663351 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.944E-04 total cpu time spent up to now is 25386.5 secs total energy = -4875.92663351 Ry Harris-Foulkes estimate = -4875.92663351 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.943E-04 total cpu time spent up to now is 25393.7 secs total energy = -4875.92663351 Ry Harris-Foulkes estimate = -4875.92663351 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.943E-04 total cpu time spent up to now is 25400.8 secs total energy = -4875.92663351 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.943E-04 total cpu time spent up to now is 25407.9 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.943E-04 total cpu time spent up to now is 25415.1 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.943E-04 total cpu time spent up to now is 25422.2 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.943E-04 total cpu time spent up to now is 25429.4 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.943E-04 total cpu time spent up to now is 25436.5 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25443.7 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 6.9E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-12, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25450.9 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 9.6E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-12, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25458.0 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-13, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25465.1 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.94E-13, avg # of iterations = 2.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25472.9 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25480.0 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25487.2 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25494.3 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25501.4 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.74E-13, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 total cpu time spent up to now is 25508.5 secs total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.74E-13, avg # of iterations = 1.0 negative rho (up, down): 6.312E-04 4.943E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7157 constr: 0.0000 atom: 2 charge: 7.3483 magn: 0.7167 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6509 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6543 constr: 0.0000 atom: 5 charge: 7.3420 magn: 0.6152 constr: 0.0000 atom: 6 charge: 7.3422 magn: 0.6204 constr: 0.0000 atom: 7 charge: 7.3322 magn: 0.6085 constr: 0.0000 atom: 8 charge: 7.3314 magn: 0.6214 constr: 0.0000 atom: 9 charge: 7.2934 magn: 0.6357 constr: 0.0000 atom: 10 charge: 7.2985 magn: 0.6333 constr: 0.0000 atom: 11 charge: 7.0339 magn: 0.6757 constr: 0.0000 atom: 12 charge: 7.2146 magn: 0.5756 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7167 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6504 constr: 0.0000 atom: 16 charge: 7.3375 magn: 0.6450 constr: 0.0000 atom: 17 charge: 7.3421 magn: 0.6184 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6082 constr: 0.0000 atom: 19 charge: 7.3349 magn: 0.6113 constr: 0.0000 atom: 20 charge: 7.3323 magn: 0.6180 constr: 0.0000 atom: 21 charge: 7.3111 magn: 0.6331 constr: 0.0000 atom: 22 charge: 7.2785 magn: 0.6269 constr: 0.0000 atom: 23 charge: 7.2774 magn: 0.7005 constr: 0.0000 atom: 24 charge: 7.2695 magn: 0.6896 constr: 0.0000 atom: 25 charge: 7.3481 magn: 0.7197 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6510 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6454 constr: 0.0000 atom: 29 charge: 7.3418 magn: 0.6118 constr: 0.0000 atom: 30 charge: 7.3418 magn: 0.6218 constr: 0.0000 atom: 31 charge: 7.3347 magn: 0.6066 constr: 0.0000 atom: 32 charge: 7.3318 magn: 0.6189 constr: 0.0000 atom: 33 charge: 7.2814 magn: 0.6284 constr: 0.0000 atom: 34 charge: 7.3149 magn: 0.6316 constr: 0.0000 atom: 35 charge: 7.2895 magn: 0.6876 constr: 0.0000 atom: 36 charge: 7.2970 magn: 0.6808 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7185 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7186 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6504 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6444 constr: 0.0000 atom: 41 charge: 7.3419 magn: 0.6119 constr: 0.0000 atom: 42 charge: 7.3417 magn: 0.6111 constr: 0.0000 atom: 43 charge: 7.3358 magn: 0.6103 constr: 0.0000 atom: 44 charge: 7.3343 magn: 0.6214 constr: 0.0000 atom: 45 charge: 7.3061 magn: 0.6308 constr: 0.0000 atom: 46 charge: 7.2986 magn: 0.6290 constr: 0.0000 atom: 47 charge: 7.2512 magn: 0.7000 constr: 0.0000 atom: 48 charge: 7.2171 magn: 0.6946 constr: 0.0000 atom: 49 charge: 0.1397 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.1969 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0108 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0755 magn: 0.0000 constr: 0.0000 atom: 53 charge: 0.0522 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.7559 magn: -0.0013 constr: 0.0000 total cpu time spent up to now is 25515.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6429 -13.5699 -7.3772 -7.0394 -6.5461 -5.8943 -5.5638 -4.2484 -3.7143 -3.7071 -3.7047 -3.6987 -3.0695 -2.9535 -2.9525 -2.9457 -2.8747 -2.6578 -2.4543 -2.4476 -2.4382 -2.4358 -2.2620 -2.2353 -2.2340 -2.1791 -2.1785 -2.1746 -2.1331 -2.1328 -2.0444 -2.0418 -2.0415 -1.9689 -1.7909 -1.7817 -1.7714 -1.7363 -1.7357 -1.5548 -1.5109 -1.5084 -1.5079 -1.4388 -1.3899 -1.3887 -1.3859 -1.3672 -1.3665 -1.3552 -1.2500 -1.2468 -1.2400 -1.2261 -1.2176 -1.2142 -1.0404 -0.9512 -0.9484 -0.9474 -0.9452 -0.9432 -0.9389 -0.9377 -0.9339 -0.8053 -0.8034 -0.7994 -0.7986 -0.7975 -0.7927 -0.7879 -0.7851 -0.7787 -0.7755 -0.7189 -0.7149 -0.7132 -0.7122 -0.6931 -0.6896 -0.6874 -0.6600 -0.6320 -0.5994 -0.5992 -0.5980 -0.5955 -0.5149 -0.4236 -0.4204 -0.4199 -0.4035 -0.3643 -0.3605 -0.3581 -0.3533 -0.2373 -0.2317 -0.2303 -0.2239 -0.1979 -0.1712 -0.1658 -0.1569 -0.1549 -0.0867 -0.0772 -0.0762 -0.0712 -0.0701 -0.0676 -0.0629 -0.0533 0.0002 0.0106 0.0178 0.0284 0.0297 0.0537 0.0596 0.0675 0.0693 0.1427 0.1548 0.1640 0.1655 0.1749 0.1807 0.1896 0.2164 0.3114 0.3144 0.3176 0.3385 0.3569 0.3579 0.4959 0.5074 0.5131 0.5273 0.5463 0.5893 0.6112 0.6119 0.6121 0.6123 0.6191 0.6365 0.6733 0.6783 0.6863 0.7012 0.7034 0.7095 0.7104 0.7172 0.7402 0.7863 0.7919 0.8079 0.8292 0.8313 0.8405 0.8708 0.8908 0.8910 0.8957 0.9003 0.9202 0.9260 0.9272 0.9284 0.9306 0.9641 0.9698 0.9940 0.9970 1.0048 1.0199 1.0238 1.0259 1.0321 1.0357 1.0829 1.1000 1.1052 1.1064 1.1324 1.1339 1.1412 1.1427 1.1519 1.1835 1.1844 1.1876 1.1933 1.2426 1.2874 1.2932 1.3026 1.3380 1.3413 1.3522 1.3551 1.3610 1.3622 1.3635 1.3661 1.3695 1.3760 1.4694 1.5178 1.5235 1.5245 1.5383 1.5532 1.5570 1.5608 1.5755 1.6188 1.6298 1.6667 1.6709 1.6959 1.7037 1.7049 1.7067 1.7186 1.7230 1.7248 1.7632 1.7639 1.7802 1.7916 1.7939 1.8504 1.8559 1.8617 1.8705 1.8747 1.8787 1.8814 1.8832 1.8909 1.8925 1.9083 1.9788 1.9799 1.9902 1.9940 1.9991 2.0037 2.0112 2.0122 2.0313 2.0330 2.0769 2.2602 2.2674 2.6034 2.6105 2.6171 2.6436 2.6554 2.6774 2.6904 2.7569 3.2204 3.2439 3.2520 3.2601 3.3345 3.3948 3.4109 3.4213 3.4262 3.7302 3.7380 3.7570 3.9321 4.3444 5.0261 5.2986 5.3050 5.3101 5.3339 5.3738 5.5995 5.9942 6.5190 6.5725 6.6787 6.8495 6.8624 6.9374 6.9849 6.9948 6.9951 7.0817 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6428 -13.5701 -7.3790 -7.0377 -6.1962 -5.8734 -5.2456 -5.1662 -4.2953 -3.9450 -3.4582 -3.4529 -3.1352 -2.9188 -2.8322 -2.8206 -2.8113 -2.7212 -2.5676 -2.5586 -2.5204 -2.4864 -2.2748 -2.2631 -2.2178 -2.1361 -2.1119 -2.0549 -2.0524 -1.9494 -1.9279 -1.9185 -1.9047 -1.8702 -1.7252 -1.6756 -1.6566 -1.6324 -1.6227 -1.5961 -1.5817 -1.5749 -1.5573 -1.4699 -1.4440 -1.3817 -1.3476 -1.3467 -1.3406 -1.3368 -1.3223 -1.3024 -1.2852 -1.2444 -1.2388 -1.2258 -1.1950 -1.1852 -1.1629 -1.1448 -1.1426 -1.1310 -1.0779 -1.0667 -1.0533 -0.9741 -0.8935 -0.8866 -0.8181 -0.8141 -0.7821 -0.7725 -0.7681 -0.7604 -0.7585 -0.7508 -0.7458 -0.7369 -0.6911 -0.6347 -0.5841 -0.5604 -0.5406 -0.5301 -0.5070 -0.4870 -0.4660 -0.4625 -0.4029 -0.3956 -0.3692 -0.3661 -0.3651 -0.3603 -0.3329 -0.3295 -0.3097 -0.2970 -0.2607 -0.2266 -0.2175 -0.1556 -0.1130 -0.1098 -0.0917 -0.0873 -0.0824 -0.0742 -0.0630 -0.0581 -0.0475 -0.0376 -0.0168 0.0037 0.0450 0.0545 0.0645 0.0863 0.0892 0.1128 0.1291 0.1383 0.1452 0.1508 0.1552 0.1614 0.1918 0.2018 0.2525 0.2649 0.2786 0.2821 0.2866 0.2958 0.3086 0.3111 0.3385 0.3434 0.3640 0.4498 0.4532 0.4772 0.4830 0.5047 0.5077 0.5102 0.5184 0.5248 0.5334 0.5504 0.5565 0.5643 0.5931 0.5961 0.6554 0.7133 0.7201 0.7376 0.7448 0.7493 0.7614 0.7712 0.7779 0.7809 0.7826 0.7928 0.8046 0.8233 0.9029 0.9184 0.9243 0.9259 0.9586 0.9734 0.9835 0.9889 1.0407 1.0526 1.0547 1.0627 1.0794 1.0960 1.1243 1.1417 1.1461 1.1684 1.1772 1.1874 1.2311 1.2433 1.2619 1.2717 1.2792 1.2907 1.3039 1.3055 1.3167 1.3292 1.3351 1.3426 1.3567 1.3760 1.3968 1.4024 1.4044 1.4140 1.4186 1.4265 1.4418 1.4934 1.5028 1.5127 1.5169 1.5270 1.5327 1.5394 1.5438 1.5723 1.5899 1.5916 1.6191 1.6229 1.6247 1.6317 1.6651 1.6863 1.6926 1.6976 1.7005 1.7015 1.7181 1.7208 1.7285 1.7398 1.7450 1.7516 1.7606 1.7786 1.7860 1.8027 1.8056 1.8115 1.8158 1.8201 1.8279 1.8453 1.8495 1.8828 1.8865 1.8935 1.8943 1.9113 1.9288 1.9792 2.0044 2.0133 2.0293 2.0426 2.1043 2.2822 2.2883 2.3295 2.3351 2.4849 2.4897 2.5308 2.5652 2.5721 2.7415 2.9602 3.5131 3.5606 3.7160 3.7430 3.7813 3.8528 4.0432 4.1825 4.7338 4.8130 4.9358 5.0900 5.0965 5.1262 5.2925 5.3556 5.4286 5.6442 5.7768 6.1576 6.2026 6.3446 6.6645 6.8094 6.8570 6.9450 7.0264 7.1235 7.2777 7.3516 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6427 -13.5707 -7.3806 -7.0387 -5.9018 -5.8040 -4.9298 -4.8577 -4.8540 -4.0427 -4.0312 -3.9848 -3.6763 -3.3534 -3.0478 -2.9488 -2.7271 -2.5716 -2.3557 -2.2989 -2.2897 -2.0550 -2.0325 -2.0314 -2.0226 -1.9777 -1.9496 -1.9283 -1.8910 -1.8784 -1.8620 -1.8488 -1.8139 -1.7758 -1.6388 -1.6362 -1.6109 -1.6034 -1.5735 -1.5723 -1.5519 -1.4951 -1.4803 -1.4787 -1.4646 -1.4605 -1.4369 -1.4268 -1.4025 -1.3990 -1.3879 -1.3703 -1.3406 -1.3378 -1.3358 -1.3281 -1.2839 -1.2565 -1.2483 -1.2273 -1.1765 -1.1722 -1.0426 -1.0396 -1.0119 -1.0013 -0.9855 -0.9209 -0.9136 -0.8735 -0.8655 -0.8535 -0.8044 -0.7931 -0.7884 -0.7635 -0.7335 -0.7217 -0.6363 -0.5900 -0.5723 -0.5697 -0.5653 -0.5595 -0.5468 -0.5264 -0.4856 -0.4730 -0.4633 -0.4605 -0.4569 -0.4003 -0.3802 -0.3795 -0.2809 -0.2493 -0.2450 -0.1926 -0.1720 -0.1555 -0.1449 -0.1163 -0.1101 -0.1024 -0.0871 -0.0760 -0.0658 -0.0496 -0.0370 -0.0150 -0.0123 -0.0077 -0.0047 -0.0010 0.0784 0.0837 0.0974 0.1005 0.1259 0.1335 0.1423 0.1489 0.1625 0.1722 0.1755 0.1977 0.2001 0.2083 0.2244 0.2403 0.2605 0.2704 0.2720 0.2896 0.2943 0.3138 0.3276 0.3316 0.3404 0.3562 0.4143 0.4453 0.4566 0.4709 0.4784 0.4986 0.5019 0.5273 0.5464 0.5616 0.5691 0.5697 0.5746 0.5802 0.5870 0.6043 0.6174 0.6614 0.7180 0.7240 0.7705 0.7721 0.7779 0.7924 0.8024 0.8093 0.8131 0.8172 0.8241 0.8332 0.8359 0.8778 0.9020 0.9149 0.9312 0.9408 0.9790 0.9933 0.9983 1.0014 1.0111 1.0756 1.0816 1.0881 1.0981 1.1098 1.1337 1.1635 1.1731 1.1760 1.2116 1.2196 1.2249 1.2258 1.2377 1.2415 1.2463 1.2481 1.2794 1.2934 1.2966 1.3357 1.3447 1.3948 1.3991 1.4066 1.4121 1.4218 1.4250 1.4526 1.4649 1.4715 1.4772 1.4780 1.4920 1.5070 1.5123 1.5259 1.5343 1.5468 1.5812 1.6037 1.6297 1.6414 1.6565 1.6615 1.7061 1.7270 1.7310 1.7457 1.7540 1.7679 1.7685 1.7711 1.7890 1.7964 1.7983 1.8041 1.8105 1.8165 1.8317 1.8523 1.8682 1.8693 1.8779 1.8826 1.8866 1.8900 1.8968 1.9024 1.9051 1.9100 1.9145 1.9230 1.9258 1.9530 1.9885 1.9956 2.0013 2.0500 2.4827 2.5525 2.5962 2.5975 2.7065 3.0491 3.2614 3.2776 3.6986 3.7076 3.9092 4.0196 4.0309 4.0407 4.2920 4.3174 4.3891 4.4021 4.4277 4.5798 4.5876 4.6362 5.2909 5.4585 5.6236 5.6297 5.6531 5.6719 5.7526 6.0245 6.0690 6.0708 6.2292 6.4738 6.5217 6.5750 6.6278 6.6985 6.9308 6.9512 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6428 -13.5707 -7.3789 -7.0398 -6.1949 -5.8610 -5.2471 -5.1682 -4.2988 -3.9479 -3.4564 -3.4522 -3.1479 -2.8998 -2.8322 -2.8189 -2.8116 -2.7277 -2.5673 -2.5587 -2.5209 -2.4796 -2.2746 -2.2638 -2.2161 -2.1354 -2.1165 -2.0568 -2.0537 -1.9500 -1.9285 -1.9185 -1.9041 -1.8642 -1.7230 -1.6761 -1.6560 -1.6326 -1.6229 -1.5954 -1.5864 -1.5752 -1.5577 -1.4695 -1.4478 -1.3824 -1.3472 -1.3461 -1.3401 -1.3378 -1.3206 -1.3023 -1.2850 -1.2446 -1.2396 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1.2445 1.2613 1.2718 1.2801 1.2885 1.3053 1.3071 1.3168 1.3286 1.3355 1.3428 1.3525 1.3751 1.3956 1.4043 1.4054 1.4147 1.4187 1.4265 1.4418 1.4946 1.5018 1.5098 1.5172 1.5250 1.5342 1.5381 1.5444 1.5732 1.5918 1.5972 1.6182 1.6228 1.6240 1.6301 1.6651 1.6853 1.6920 1.6975 1.7005 1.7017 1.7178 1.7207 1.7284 1.7392 1.7450 1.7517 1.7630 1.7777 1.7870 1.8016 1.8050 1.8121 1.8156 1.8199 1.8281 1.8424 1.8495 1.8835 1.8887 1.8934 1.8943 1.9099 1.9293 1.9787 2.0051 2.0139 2.0307 2.0429 2.1042 2.2813 2.2901 2.3291 2.3343 2.4812 2.4919 2.5178 2.5691 2.5806 2.7386 2.9627 3.5216 3.5481 3.7180 3.7409 3.7803 3.8321 4.0409 4.1937 4.7461 4.7989 4.9469 5.0884 5.0955 5.1281 5.2182 5.3695 5.4598 5.6075 5.7841 6.1383 6.1993 6.3329 6.6633 6.8367 6.8611 6.9069 7.0458 7.1493 7.2938 7.3450 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6427 -13.5707 -7.3805 -7.0386 -5.8995 -5.8066 -4.9317 -4.8566 -4.8534 -4.0377 -4.0319 -3.9858 -3.6799 -3.3568 -3.0359 -2.9479 -2.7431 -2.5670 -2.3545 -2.2983 -2.2890 -2.0541 -2.0325 -2.0315 -2.0233 -1.9766 -1.9499 -1.9292 -1.8903 -1.8790 -1.8616 -1.8482 -1.8139 -1.7759 -1.6396 -1.6361 -1.6106 -1.6023 -1.5741 -1.5717 -1.5517 -1.4961 -1.4814 -1.4760 -1.4644 -1.4611 -1.4376 -1.4249 -1.4016 -1.3996 -1.3880 -1.3715 -1.3405 -1.3379 -1.3355 -1.3282 -1.2844 -1.2566 -1.2480 -1.2273 -1.1757 -1.1736 -1.0419 -1.0412 -1.0123 -1.0010 -0.9857 -0.9196 -0.9138 -0.8742 -0.8612 -0.8559 -0.8089 -0.7920 -0.7852 -0.7634 -0.7290 -0.7224 -0.6374 -0.5886 -0.5697 -0.5674 -0.5663 -0.5606 -0.5464 -0.5350 -0.4853 -0.4752 -0.4638 -0.4626 -0.4587 -0.3997 -0.3806 -0.3799 -0.2769 -0.2507 -0.2450 -0.1936 -0.1751 -0.1557 -0.1439 -0.1164 -0.1078 -0.1011 -0.0891 -0.0772 -0.0660 -0.0497 -0.0372 -0.0162 -0.0122 -0.0049 -0.0037 -0.0003 0.0826 0.0861 0.0925 0.1072 0.1192 0.1392 0.1445 0.1514 0.1590 0.1720 0.1754 0.1924 0.2008 0.2051 0.2221 0.2393 0.2599 0.2684 0.2693 0.2885 0.3004 0.3199 0.3269 0.3340 0.3405 0.3573 0.4134 0.4458 0.4559 0.4696 0.4768 0.5003 0.5042 0.5311 0.5485 0.5622 0.5699 0.5705 0.5752 0.5782 0.5889 0.6044 0.6107 0.6580 0.7148 0.7254 0.7693 0.7709 0.7780 0.7913 0.8021 0.8076 0.8130 0.8223 0.8267 0.8330 0.8439 0.8779 0.9039 0.9117 0.9295 0.9425 0.9826 0.9940 0.9980 0.9999 1.0127 1.0736 1.0827 1.0947 1.0968 1.1019 1.1318 1.1644 1.1724 1.1775 1.2054 1.2189 1.2235 1.2242 1.2370 1.2458 1.2472 1.2492 1.2785 1.2906 1.2945 1.3367 1.3437 1.3957 1.3976 1.4120 1.4167 1.4223 1.4250 1.4524 1.4683 1.4721 1.4766 1.4802 1.4855 1.5070 1.5117 1.5263 1.5302 1.5445 1.5804 1.6034 1.6334 1.6424 1.6581 1.6633 1.7066 1.7261 1.7296 1.7416 1.7534 1.7672 1.7694 1.7721 1.7902 1.7962 1.7980 1.8025 1.8110 1.8146 1.8300 1.8517 1.8682 1.8700 1.8789 1.8828 1.8863 1.8900 1.8964 1.9022 1.9058 1.9085 1.9167 1.9225 1.9269 1.9524 1.9900 1.9928 2.0005 2.0484 2.4788 2.5577 2.5930 2.5978 2.7121 3.0356 3.2609 3.2748 3.7021 3.7055 3.9074 4.0229 4.0393 4.0709 4.2912 4.3096 4.3779 4.4217 4.4375 4.5590 4.5826 4.6006 5.2918 5.5228 5.6205 5.6370 5.6522 5.6736 5.7889 6.0195 6.0684 6.0798 6.1890 6.4037 6.5376 6.5778 6.6021 6.7025 6.9453 6.9500 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6333 -13.5651 -7.3728 -7.0327 -6.5966 -5.8999 -5.6067 -4.2815 -3.7205 -3.7160 -3.7138 -3.7080 -3.0307 -2.9325 -2.9315 -2.9249 -2.8319 -2.5572 -2.1160 -2.1121 -2.0923 -2.0897 -1.9871 -1.9364 -1.9340 -1.9316 -1.9234 -1.9230 -1.9073 -1.8823 -1.8804 -1.8658 -1.8650 -1.8261 -1.4022 -1.3851 -1.2509 -1.2249 -1.1965 -1.1912 -1.1891 -1.1754 -1.1753 -1.0756 -1.0745 -1.0732 -1.0257 -0.8837 -0.8802 -0.8782 -0.8727 -0.8494 -0.8037 -0.8021 -0.7741 -0.7291 -0.6191 -0.5691 -0.5665 -0.5499 -0.5363 -0.4419 -0.3595 -0.3551 -0.3534 -0.3479 -0.2683 -0.2673 -0.2612 -0.2552 -0.2424 -0.2401 -0.2380 -0.2309 -0.2263 -0.2216 -0.1722 -0.1644 -0.1597 -0.1324 -0.1162 -0.1145 -0.1141 -0.0936 -0.0487 -0.0486 -0.0484 -0.0472 0.0834 0.0858 0.0871 0.1004 0.1161 0.1213 0.1249 0.1256 0.1307 0.2879 0.2901 0.3165 0.3186 0.3713 0.3912 0.3967 0.3991 0.4482 0.4568 0.4725 0.4808 0.5028 0.5046 0.5085 0.5156 0.5210 0.6016 0.6132 0.6175 0.6209 0.6286 0.6344 0.6957 0.7259 0.7284 0.7310 0.7368 0.7407 0.7456 0.7892 0.7911 0.8022 0.8258 0.9133 0.9262 0.9368 0.9531 0.9549 0.9556 0.9636 0.9745 1.0644 1.0661 1.1471 1.2026 1.2592 1.2739 1.2826 1.2984 1.3087 1.3261 1.3267 1.3269 1.3278 1.3346 1.3467 1.3645 1.3720 1.3820 1.3929 1.3933 1.4067 1.4086 1.4257 1.4589 1.4898 1.4918 1.4932 1.4988 1.5109 1.5119 1.5229 1.5616 1.5651 1.5811 1.6094 1.6143 1.6167 1.6292 1.6339 1.6355 1.6383 1.6702 1.6890 1.6914 1.6922 1.7330 1.7341 1.7388 1.7498 1.7545 1.7635 1.7759 1.7876 1.7911 1.8207 1.8296 1.8335 1.8346 1.8378 1.8936 1.8982 1.9379 1.9493 1.9522 1.9745 1.9802 2.0422 2.0640 2.0694 2.0906 2.0938 2.1001 2.1014 2.1019 2.1045 2.1148 2.1154 2.1401 2.1798 2.1804 2.1899 2.2377 2.2691 2.3081 2.3829 2.4209 2.4238 2.4504 2.4750 2.4779 2.4812 2.4937 2.5007 2.5033 2.5078 2.5112 2.5174 2.5246 2.5377 2.5398 2.5633 2.5643 2.6130 2.6312 2.6335 2.6377 2.6418 2.6430 2.6442 2.7360 2.7586 2.7595 2.7625 2.7828 2.7844 2.7924 2.7988 2.8002 2.8086 2.9239 2.9648 2.9772 2.9944 3.0883 3.1036 3.1740 3.1849 3.1893 3.2111 3.4102 3.6533 3.6602 3.6624 3.7239 3.8871 3.8928 3.8945 3.9068 4.1616 4.1679 4.1857 4.2770 4.3894 5.0308 5.3299 5.3315 5.5451 5.5769 5.6206 5.8168 5.9982 6.5006 6.6738 6.7677 6.9335 6.9438 7.0299 7.0533 7.1443 7.1919 7.1919 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6333 -13.5653 -7.3747 -7.0307 -6.2454 -5.8751 -5.2912 -5.2104 -4.3289 -3.9716 -3.4500 -3.4459 -3.1238 -2.8538 -2.7543 -2.7394 -2.7378 -2.6410 -2.4461 -2.3496 -2.3442 -2.3189 -1.9555 -1.9511 -1.9286 -1.9068 -1.8847 -1.7864 -1.7326 -1.6911 -1.6868 -1.6795 -1.5319 -1.5156 -1.3612 -1.2431 -1.2397 -1.2245 -1.2198 -1.1990 -1.1156 -1.0859 -1.0824 -1.0796 -1.0604 -1.0544 -1.0120 -0.8890 -0.8767 -0.8284 -0.8163 -0.8040 -0.7877 -0.7843 -0.7753 -0.7663 -0.7648 -0.7176 -0.7110 -0.6965 -0.6834 -0.6728 -0.6143 -0.5807 -0.5047 -0.4826 -0.3856 -0.3632 -0.3568 -0.3455 -0.3305 -0.2918 -0.2871 -0.2688 -0.2513 -0.2397 -0.2386 -0.2357 -0.1980 -0.1275 -0.0208 -0.0015 0.0042 0.0278 0.0348 0.0370 0.0578 0.0708 0.1121 0.1228 0.1252 0.1435 0.1562 0.1614 0.1677 0.1760 0.2597 0.2627 0.2898 0.3136 0.4120 0.4295 0.4399 0.4476 0.4535 0.4618 0.4786 0.4818 0.5024 0.5067 0.5138 0.5194 0.5462 0.5783 0.6135 0.6242 0.6294 0.6311 0.6752 0.6867 0.7154 0.7184 0.7211 0.7279 0.7613 0.7791 0.7838 0.7978 0.8047 0.8267 0.8985 0.9175 0.9234 0.9417 0.9449 0.9647 0.9791 0.9964 1.0619 1.0699 1.0741 1.1104 1.1181 1.1239 1.1301 1.1360 1.1536 1.1564 1.1708 1.1775 1.1813 1.2200 1.2258 1.2347 1.2468 1.3179 1.3234 1.3341 1.3401 1.3472 1.3658 1.3901 1.3937 1.3962 1.4052 1.4175 1.4819 1.4896 1.4962 1.5187 1.5309 1.5372 1.5548 1.5602 1.5897 1.6031 1.6296 1.6736 1.6866 1.6905 1.6968 1.7157 1.7350 1.7675 1.7845 1.7891 1.8061 1.8209 1.8286 1.8491 1.8520 1.8827 1.9060 1.9338 1.9392 1.9717 1.9783 1.9795 1.9888 2.0157 2.0385 2.0401 2.0455 2.0768 2.0855 2.1060 2.1090 2.1208 2.1480 2.1537 2.1699 2.1704 2.1772 2.1857 2.1914 2.1946 2.2129 2.2275 2.2708 2.2786 2.3213 2.3231 2.3299 2.3336 2.3503 2.3648 2.3712 2.3776 2.3856 2.3927 2.4018 2.4079 2.4167 2.4228 2.4366 2.4554 2.4829 2.4887 2.5008 2.5249 2.5435 2.5495 2.5529 2.5606 2.5661 2.5766 2.5825 2.6077 2.6103 2.6433 2.6485 2.6507 2.6686 2.7107 2.7601 2.7921 2.8002 2.8390 2.8910 2.8964 2.9097 2.9210 2.9241 3.0194 3.0358 3.0432 3.0883 3.1334 3.2469 3.4238 3.7841 3.8417 3.9524 4.0911 4.1063 4.1343 4.3067 4.5614 4.9369 5.0098 5.0437 5.3393 5.4145 5.4275 5.4461 5.5334 5.5888 5.8108 6.0109 6.2131 6.3130 6.3488 6.8310 6.8796 6.9120 7.0167 7.1371 7.2249 7.3435 7.3836 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6332 -13.5659 -7.3763 -7.0317 -5.9265 -5.8267 -4.9711 -4.8962 -4.8925 -4.0595 -4.0491 -3.9953 -3.6887 -3.3033 -2.9951 -2.8993 -2.6211 -2.4030 -2.2311 -2.1290 -2.1188 -1.7330 -1.7146 -1.7123 -1.7034 -1.6910 -1.6461 -1.6310 -1.6298 -1.6020 -1.5901 -1.5422 -1.5128 -1.4833 -1.2259 -1.2242 -1.2167 -1.2065 -1.1880 -1.1853 -1.1027 -1.0938 -1.0639 -1.0384 -1.0305 -1.0206 -1.0042 -0.9918 -0.9721 -0.9635 -0.9558 -0.9274 -0.8579 -0.8564 -0.8289 -0.8062 -0.7920 -0.7720 -0.7633 -0.6977 -0.6506 -0.6482 -0.6419 -0.6184 -0.6024 -0.5976 -0.5464 -0.5182 -0.4633 -0.4489 -0.3370 -0.3285 -0.3093 -0.2914 -0.2865 -0.2509 -0.2419 -0.2378 -0.1882 -0.1630 -0.1348 -0.0939 -0.0909 -0.0736 -0.0242 -0.0198 0.0567 0.0579 0.1172 0.1217 0.1484 0.1496 0.1966 0.1967 0.2767 0.3120 0.3408 0.3434 0.3540 0.3795 0.3861 0.3879 0.4083 0.4099 0.4305 0.4894 0.4967 0.5000 0.5045 0.5144 0.5275 0.5308 0.5345 0.5411 0.5788 0.5983 0.6351 0.7077 0.7284 0.7313 0.7506 0.7554 0.7807 0.7947 0.8023 0.8122 0.8150 0.8203 0.8447 0.8610 0.9014 0.9084 0.9290 0.9422 0.9447 0.9473 0.9661 0.9677 0.9697 0.9984 1.0100 1.0626 1.0897 1.1028 1.1074 1.1172 1.1260 1.1275 1.1362 1.1453 1.1468 1.1703 1.1767 1.2193 1.2292 1.2367 1.2388 1.2690 1.3486 1.3603 1.3916 1.3939 1.4222 1.4307 1.4341 1.4425 1.4493 1.4534 1.4713 1.4870 1.4886 1.5419 1.5524 1.5642 1.5687 1.5831 1.6031 1.6346 1.6403 1.6434 1.6467 1.6935 1.7051 1.7076 1.7201 1.7339 1.7362 1.8021 1.8425 1.8473 1.8546 1.8608 1.8719 1.8944 1.8976 1.9015 1.9122 1.9218 1.9295 1.9493 1.9575 1.9948 2.0173 2.0348 2.0378 2.0692 2.0782 2.0822 2.1107 2.1288 2.1363 2.1373 2.1459 2.1484 2.1685 2.1790 2.1868 2.1945 2.2151 2.2215 2.2400 2.2748 2.2840 2.3030 2.3516 2.3652 2.3830 2.4084 2.4300 2.4553 2.4624 2.4674 2.4820 2.4901 2.4953 2.5101 2.5133 2.5155 2.5194 2.5288 2.5518 2.5954 2.6010 2.6097 2.6180 2.6280 2.6367 2.6418 2.6505 2.6527 2.6608 2.6731 2.6779 2.6917 2.6949 2.7147 2.7245 2.7659 2.7749 2.7888 3.0015 3.0206 3.1267 3.1351 3.1425 3.4195 3.7031 3.7200 4.1506 4.1630 4.2010 4.3120 4.4163 4.4310 4.5698 4.6369 4.6465 4.6584 4.6759 4.8270 4.8471 4.8598 5.3614 5.5901 5.7821 5.8634 5.8903 5.9044 5.9566 6.1222 6.3132 6.3373 6.3410 6.5167 6.6407 6.6909 6.7835 6.8230 7.1117 7.1419 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6332 -13.5659 -7.3746 -7.0329 -6.2442 -5.8616 -5.2927 -5.2127 -4.3325 -3.9747 -3.4485 -3.4447 -3.1368 -2.8327 -2.7539 -2.7400 -2.7370 -2.6502 -2.4421 -2.3498 -2.3435 -2.3156 -1.9555 -1.9519 -1.9280 -1.9093 -1.8899 -1.7885 -1.7297 -1.6913 -1.6849 -1.6753 -1.5318 -1.5160 -1.3592 -1.2425 -1.2384 -1.2264 -1.2219 -1.2034 -1.1156 -1.0875 -1.0826 -1.0793 -1.0598 -1.0551 -1.0122 -0.8889 -0.8783 -0.8285 -0.8164 -0.8022 -0.7876 -0.7841 -0.7756 -0.7662 -0.7629 -0.7234 -0.7095 -0.7008 -0.6840 -0.6752 -0.6191 -0.5721 -0.5052 -0.4818 -0.3860 -0.3624 -0.3560 -0.3468 -0.3317 -0.2922 -0.2861 -0.2680 -0.2520 -0.2409 -0.2388 -0.2341 -0.1974 -0.1272 -0.0205 -0.0024 0.0047 0.0291 0.0338 0.0366 0.0572 0.0710 0.1126 0.1236 0.1254 0.1433 0.1578 0.1606 0.1676 0.1745 0.2606 0.2619 0.2892 0.3138 0.4150 0.4301 0.4409 0.4470 0.4544 0.4619 0.4757 0.4847 0.5011 0.5045 0.5143 0.5185 0.5462 0.5802 0.6175 0.6229 0.6279 0.6331 0.6760 0.6856 0.7152 0.7184 0.7204 0.7280 0.7609 0.7775 0.7807 0.8017 0.8035 0.8238 0.8973 0.9176 0.9227 0.9375 0.9506 0.9615 0.9816 0.9965 1.0643 1.0682 1.0735 1.1049 1.1197 1.1232 1.1287 1.1345 1.1575 1.1616 1.1667 1.1773 1.1829 1.2173 1.2269 1.2395 1.2456 1.3190 1.3238 1.3360 1.3398 1.3433 1.3670 1.3870 1.3907 1.3938 1.4064 1.4176 1.4805 1.4838 1.5012 1.5187 1.5304 1.5376 1.5549 1.5589 1.5935 1.6028 1.6286 1.6726 1.6851 1.6925 1.6976 1.7126 1.7393 1.7637 1.7845 1.7869 1.8085 1.8200 1.8363 1.8486 1.8515 1.8829 1.9071 1.9301 1.9372 1.9671 1.9786 1.9792 1.9892 2.0149 2.0373 2.0404 2.0488 2.0779 2.0880 2.1053 2.1088 2.1191 2.1477 2.1545 2.1689 2.1725 2.1765 2.1844 2.1897 2.1958 2.2172 2.2284 2.2697 2.2820 2.3193 2.3215 2.3309 2.3336 2.3506 2.3649 2.3698 2.3752 2.3856 2.3901 2.4029 2.4126 2.4144 2.4221 2.4374 2.4562 2.4849 2.4876 2.5020 2.5241 2.5433 2.5468 2.5545 2.5610 2.5661 2.5768 2.5820 2.6077 2.6110 2.6434 2.6486 2.6518 2.6688 2.7105 2.7598 2.7920 2.8012 2.8382 2.8884 2.8985 2.9103 2.9197 2.9230 3.0141 3.0341 3.0414 3.0958 3.1359 3.2420 3.4272 3.7902 3.8299 3.9528 4.0676 4.1090 4.1400 4.3051 4.5672 4.9573 5.0048 5.0337 5.3383 5.3594 5.4238 5.4358 5.5467 5.6310 5.7576 6.0129 6.2066 6.3142 6.3380 6.8342 6.8769 6.9307 6.9930 7.1529 7.2446 7.3452 7.3926 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6332 -13.5659 -7.3762 -7.0316 -5.9242 -5.8293 -4.9731 -4.8950 -4.8921 -4.0544 -4.0500 -3.9964 -3.6923 -3.3068 -2.9828 -2.8986 -2.6369 -2.3990 -2.2289 -2.1282 -2.1185 -1.7332 -1.7145 -1.7120 -1.7035 -1.6913 -1.6465 -1.6305 -1.6295 -1.6017 -1.5907 -1.5424 -1.5127 -1.4834 -1.2268 -1.2232 -1.2169 -1.2060 -1.1879 -1.1856 -1.1016 -1.0938 -1.0614 -1.0382 -1.0301 -1.0199 -1.0023 -0.9918 -0.9718 -0.9652 -0.9534 -0.9320 -0.8581 -0.8571 -0.8302 -0.8094 -0.7917 -0.7715 -0.7614 -0.6989 -0.6551 -0.6482 -0.6443 -0.6182 -0.6018 -0.5893 -0.5416 -0.5187 -0.4625 -0.4522 -0.3356 -0.3339 -0.3089 -0.2903 -0.2875 -0.2492 -0.2445 -0.2298 -0.1884 -0.1620 -0.1317 -0.0951 -0.0881 -0.0773 -0.0289 -0.0279 0.0558 0.0572 0.1171 0.1202 0.1485 0.1496 0.1960 0.1965 0.2817 0.3103 0.3375 0.3451 0.3536 0.3796 0.3871 0.3884 0.4083 0.4125 0.4305 0.4892 0.4946 0.4986 0.5031 0.5149 0.5290 0.5325 0.5344 0.5419 0.5826 0.5932 0.6361 0.7109 0.7282 0.7311 0.7459 0.7690 0.7795 0.7937 0.8008 0.8088 0.8135 0.8182 0.8446 0.8617 0.9019 0.9100 0.9246 0.9407 0.9463 0.9578 0.9663 0.9720 0.9753 0.9938 1.0048 1.0524 1.0901 1.1013 1.1061 1.1139 1.1263 1.1288 1.1405 1.1462 1.1472 1.1756 1.1833 1.2133 1.2302 1.2374 1.2397 1.2663 1.3473 1.3632 1.3882 1.3923 1.4200 1.4330 1.4366 1.4452 1.4481 1.4519 1.4775 1.4872 1.4890 1.5371 1.5493 1.5637 1.5690 1.5832 1.6060 1.6363 1.6387 1.6440 1.6467 1.6960 1.7073 1.7086 1.7124 1.7313 1.7347 1.7953 1.8436 1.8488 1.8536 1.8604 1.8681 1.8957 1.9014 1.9068 1.9158 1.9213 1.9270 1.9498 1.9545 1.9957 2.0177 2.0323 2.0381 2.0720 2.0838 2.0897 2.1077 2.1276 2.1322 2.1387 2.1441 2.1493 2.1595 2.1809 2.1893 2.1953 2.2099 2.2244 2.2406 2.2776 2.2812 2.3023 2.3551 2.3661 2.3831 2.4066 2.4308 2.4549 2.4626 2.4678 2.4836 2.4882 2.4943 2.5099 2.5127 2.5155 2.5169 2.5284 2.5517 2.5946 2.6029 2.6097 2.6177 2.6275 2.6375 2.6426 2.6494 2.6555 2.6583 2.6721 2.6811 2.6911 2.6951 2.7109 2.7243 2.7671 2.7750 2.7846 3.0005 3.0252 3.1272 3.1354 3.1433 3.4077 3.7023 3.7169 4.1539 4.1603 4.2001 4.3520 4.4193 4.4323 4.5703 4.6261 4.6487 4.6662 4.6754 4.7813 4.8491 4.8566 5.3606 5.6543 5.7961 5.8749 5.8868 5.9044 5.9741 6.1323 6.2844 6.3355 6.3365 6.4638 6.6028 6.6976 6.7829 6.8015 7.1371 7.1431 the Fermi energy is 2.4450 ev ! total energy = -4875.92663352 Ry Harris-Foulkes estimate = -4875.92663352 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70535.26636222 Ry hartree contribution = 35806.80417517 Ry xc contribution = -2022.05156447 Ry ewald contribution = 31876.89492269 Ry Dispersion Correction = -2.24639365 Ry smearing contrib. (-TS) = -0.06141103 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell convergence has been achieved in 49 iterations negative rho (up, down): 6.312E-04 4.943E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00001611 0.00039451 0.00783675 atom 2 type 1 force = -0.00038658 -0.00000648 0.00778724 atom 3 type 1 force = -0.00026195 0.00017003 0.00614572 atom 4 type 1 force = 0.00003306 0.00005269 0.00756695 atom 5 type 1 force = -0.00064601 0.00224008 -0.01344293 atom 6 type 1 force = -0.00108785 0.00117562 -0.01411810 atom 7 type 1 force = -0.00084914 0.00076585 0.00060352 atom 8 type 1 force = -0.00001640 0.00032145 0.00163135 atom 9 type 1 force = 0.00196872 0.00281641 -0.00154162 atom 10 type 1 force = -0.00023476 -0.00285430 -0.00130632 atom 11 type 1 force = 0.00158840 -0.00075632 -0.00058774 atom 12 type 1 force = -0.00238943 -0.00131295 -0.00153985 atom 13 type 1 force = -0.00003702 -0.00028795 0.00785976 atom 14 type 1 force = 0.00024289 -0.00000834 0.00787969 atom 15 type 1 force = -0.00018583 -0.00005337 0.00641752 atom 16 type 1 force = 0.00005806 0.00001916 0.00637219 atom 17 type 1 force = -0.00109096 0.00050348 -0.01363102 atom 18 type 1 force = -0.00151825 0.00184006 -0.01240249 atom 19 type 1 force = -0.00061061 0.00077499 -0.00161732 atom 20 type 1 force = 0.00114297 -0.00279351 -0.00260749 atom 21 type 1 force = 0.00177182 0.00151680 -0.00051855 atom 22 type 1 force = -0.00191255 -0.00233049 0.00101684 atom 23 type 1 force = -0.00251007 -0.00022143 -0.00104092 atom 24 type 1 force = 0.00087160 0.00488389 -0.00076676 atom 25 type 1 force = -0.00001544 -0.00024008 0.00779387 atom 26 type 1 force = 0.00038429 0.00001906 0.00779177 atom 27 type 1 force = 0.00014477 0.00021127 0.00623719 atom 28 type 1 force = -0.00007565 0.00012486 0.00634450 atom 29 type 1 force = -0.00123883 0.00241434 -0.01198386 atom 30 type 1 force = -0.00030452 0.00136890 -0.01304558 atom 31 type 1 force = 0.00038007 0.00021990 -0.00170199 atom 32 type 1 force = -0.00132200 -0.00049680 -0.00030631 atom 33 type 1 force = -0.00035576 0.00180780 0.00464404 atom 34 type 1 force = 0.00156106 -0.00089776 0.00026025 atom 35 type 1 force = -0.00030482 0.00263282 -0.00266693 atom 36 type 1 force = -0.00098792 -0.00049740 0.00102654 atom 37 type 1 force = -0.00002302 0.00033455 0.00783057 atom 38 type 1 force = -0.00027133 -0.00001384 0.00785228 atom 39 type 1 force = 0.00006262 -0.00007162 0.00627857 atom 40 type 1 force = -0.00013281 0.00002308 0.00631055 atom 41 type 1 force = -0.00094242 0.00112193 -0.01250412 atom 42 type 1 force = -0.00123156 0.00122466 -0.01189078 atom 43 type 1 force = 0.00059144 0.00120099 -0.00176666 atom 44 type 1 force = 0.00099743 -0.00109138 -0.00302798 atom 45 type 1 force = -0.00013059 -0.00184283 0.00116776 atom 46 type 1 force = 0.00158263 -0.00232673 0.00360699 atom 47 type 1 force = 0.00396384 0.00008572 0.00070089 atom 48 type 1 force = 0.00389707 -0.00329964 0.00510482 atom 49 type 2 force = -0.00144177 0.00219838 -0.00290077 atom 50 type 2 force = -0.00493308 -0.00591972 -0.00252592 atom 51 type 3 force = 0.00314203 -0.00393644 -0.00463988 atom 52 type 3 force = 0.00069204 -0.00009209 0.00067311 atom 53 type 3 force = -0.00037507 -0.00068848 0.00421711 atom 54 type 3 force = 0.00276334 -0.00042332 -0.00487650 Total force = 0.021186 Total SCF correction = 0.000097 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.312E-04 4.943E-04 total stress (Ry/bohr**3) (kbar) P= -28.89 -0.00025407 -0.00000007 0.00000630 -37.38 -0.01 0.93 -0.00000007 -0.00025606 -0.00001492 -0.01 -37.67 -2.19 0.00000630 -0.00001492 -0.00007897 0.93 -2.19 -11.62 number of scf cycles = 47 number of bfgs steps = 46 energy old = -4875.9259418398 Ry energy new = -4875.9266335173 Ry CASE: energy _new < energy _old new trust radius = 0.1252499811 bohr new conv_thr = 0.0000000006 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.766480273 3.527239711 5.208838827 Ni 3.513677729 1.764790263 5.207165356 Ni 3.508648481 3.512023647 6.943316882 Ni 1.780545967 1.786931414 6.953986205 Ni 1.692444237 3.585645739 8.592441476 Ni 3.508407918 1.818919675 8.764230087 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.759506126 7.053530347 5.218036490 Ni 3.507685337 5.293208584 5.211089047 Ni 3.502795499 7.071969127 6.947792517 Ni 1.767652908 5.305093915 6.917590800 Ni 1.758514813 7.036937497 8.619017906 Ni 3.522782539 5.260735187 8.613422663 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.263825193 3.524504051 5.211852382 Ni 7.037872986 1.771918739 5.206750897 Ni 7.029154546 3.528824166 6.895615424 Ni 5.245956561 1.776960324 6.934295062 Ni 5.323283189 3.539615988 8.588514006 Ni 7.040631189 1.772312491 8.608521494 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.269967765 7.047906699 5.213273752 Ni 7.031960304 5.295203688 5.215859672 Ni 7.031279208 7.078828676 6.915739860 Ni 5.247108324 5.292355386 6.905449067 Ni 5.248698880 7.053919608 8.595647549 Ni 6.993745318 5.333218414 8.561280442 N 3.562802856 2.010982226 10.783621890 N 2.512461334 2.819934080 11.396534026 H 4.445637077 2.482178326 11.010302262 H 3.599957058 1.052867253 11.163478167 H 2.478558901 2.604811376 12.403666179 H 1.621882446 2.500578026 10.977271948 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001050 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001046 negative rho (up, down): 6.455E-04 5.123E-04 total cpu time spent up to now is 25548.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.735E-04 5.210E-04 total cpu time spent up to now is 25571.1 secs total energy = -4875.92688710 Ry Harris-Foulkes estimate = -4875.92745658 Ry estimated scf accuracy < 0.00353251 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.15E-07, avg # of iterations = 6.1 negative rho (up, down): 6.899E-04 5.477E-04 total cpu time spent up to now is 25584.1 secs total energy = -4875.92148906 Ry Harris-Foulkes estimate = -4875.93245697 Ry estimated scf accuracy < 0.95178073 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.15E-07, avg # of iterations = 6.9 negative rho (up, down): 7.306E-04 5.932E-04 total cpu time spent up to now is 25599.1 secs total energy = -4875.92566230 Ry Harris-Foulkes estimate = -4875.92875403 Ry estimated scf accuracy < 0.24363598 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.15E-07, avg # of iterations = 1.0 negative rho (up, down): 7.662E-04 6.330E-04 total cpu time spent up to now is 25606.2 secs total energy = -4875.92694363 Ry Harris-Foulkes estimate = -4875.92760511 Ry estimated scf accuracy < 0.02257617 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.15E-07, avg # of iterations = 1.0 negative rho (up, down): 7.003E-04 5.611E-04 total cpu time spent up to now is 25613.4 secs total energy = -4875.92723175 Ry Harris-Foulkes estimate = -4875.92739747 Ry estimated scf accuracy < 0.00334364 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.77E-07, avg # of iterations = 2.0 negative rho (up, down): 6.385E-04 4.980E-04 total cpu time spent up to now is 25621.3 secs total energy = -4875.92711070 Ry Harris-Foulkes estimate = -4875.92764574 Ry estimated scf accuracy < 0.01001108 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.77E-07, avg # of iterations = 2.0 negative rho (up, down): 6.360E-04 4.961E-04 total cpu time spent up to now is 25629.2 secs total energy = -4875.92738281 Ry Harris-Foulkes estimate = -4875.92746977 Ry estimated scf accuracy < 0.00120039 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 1.0 negative rho (up, down): 6.338E-04 4.955E-04 total cpu time spent up to now is 25636.4 secs total energy = -4875.92744188 Ry Harris-Foulkes estimate = -4875.92746106 Ry estimated scf accuracy < 0.00042663 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.64E-08, avg # of iterations = 1.0 negative rho (up, down): 6.325E-04 4.947E-04 total cpu time spent up to now is 25643.7 secs total energy = -4875.92744105 Ry Harris-Foulkes estimate = -4875.92748332 Ry estimated scf accuracy < 0.00077483 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.64E-08, avg # of iterations = 1.0 negative rho (up, down): 6.316E-04 4.937E-04 total cpu time spent up to now is 25650.8 secs total energy = -4875.92746178 Ry Harris-Foulkes estimate = -4875.92747013 Ry estimated scf accuracy < 0.00012381 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.939E-04 total cpu time spent up to now is 25657.9 secs total energy = -4875.92746395 Ry Harris-Foulkes estimate = -4875.92747436 Ry estimated scf accuracy < 0.00018495 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.7 negative rho (up, down): 6.304E-04 4.935E-04 total cpu time spent up to now is 25665.7 secs total energy = -4875.92745958 Ry Harris-Foulkes estimate = -4875.92747847 Ry estimated scf accuracy < 0.00084826 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.0 negative rho (up, down): 6.301E-04 4.938E-04 total cpu time spent up to now is 25672.8 secs total energy = -4875.92745996 Ry Harris-Foulkes estimate = -4875.92748230 Ry estimated scf accuracy < 0.00231160 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.0 negative rho (up, down): 6.298E-04 4.938E-04 total cpu time spent up to now is 25679.9 secs total energy = -4875.92747176 Ry Harris-Foulkes estimate = -4875.92747428 Ry estimated scf accuracy < 0.00006196 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 1.0 negative rho (up, down): 6.296E-04 4.935E-04 total cpu time spent up to now is 25687.0 secs total energy = -4875.92746886 Ry Harris-Foulkes estimate = -4875.92747767 Ry estimated scf accuracy < 0.00024587 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 1.0 negative rho (up, down): 6.294E-04 4.936E-04 total cpu time spent up to now is 25694.1 secs total energy = -4875.92747103 Ry Harris-Foulkes estimate = -4875.92747648 Ry estimated scf accuracy < 0.00021505 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 1.0 negative rho (up, down): 6.293E-04 4.935E-04 total cpu time spent up to now is 25701.4 secs total energy = -4875.92747339 Ry Harris-Foulkes estimate = -4875.92747456 Ry estimated scf accuracy < 0.00001959 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 1.0 negative rho (up, down): 6.292E-04 4.934E-04 total cpu time spent up to now is 25708.5 secs total energy = -4875.92747393 Ry Harris-Foulkes estimate = -4875.92747428 Ry estimated scf accuracy < 0.00000471 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.53E-10, avg # of iterations = 1.7 negative rho (up, down): 6.291E-04 4.934E-04 total cpu time spent up to now is 25716.3 secs total energy = -4875.92747387 Ry Harris-Foulkes estimate = -4875.92747454 Ry estimated scf accuracy < 0.00001250 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.53E-10, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.933E-04 total cpu time spent up to now is 25723.5 secs total energy = -4875.92747416 Ry Harris-Foulkes estimate = -4875.92747432 Ry estimated scf accuracy < 0.00000201 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.932E-04 total cpu time spent up to now is 25730.7 secs total energy = -4875.92747418 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000258 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.932E-04 total cpu time spent up to now is 25738.0 secs total energy = -4875.92747414 Ry Harris-Foulkes estimate = -4875.92747440 Ry estimated scf accuracy < 0.00000581 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.932E-04 total cpu time spent up to now is 25745.2 secs total energy = -4875.92747397 Ry Harris-Foulkes estimate = -4875.92747459 Ry estimated scf accuracy < 0.00006153 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.932E-04 total cpu time spent up to now is 25752.3 secs total energy = -4875.92747423 Ry Harris-Foulkes estimate = -4875.92747439 Ry estimated scf accuracy < 0.00000761 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.931E-04 total cpu time spent up to now is 25759.6 secs total energy = -4875.92747426 Ry Harris-Foulkes estimate = -4875.92747433 Ry estimated scf accuracy < 0.00000077 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.931E-04 total cpu time spent up to now is 25766.7 secs total energy = -4875.92747414 Ry Harris-Foulkes estimate = -4875.92747447 Ry estimated scf accuracy < 0.00001650 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.931E-04 total cpu time spent up to now is 25773.9 secs total energy = -4875.92747428 Ry Harris-Foulkes estimate = -4875.92747435 Ry estimated scf accuracy < 0.00000137 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.931E-04 total cpu time spent up to now is 25781.1 secs total energy = -4875.92747430 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.931E-04 total cpu time spent up to now is 25788.2 secs total energy = -4875.92747431 Ry Harris-Foulkes estimate = -4875.92747433 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.931E-04 total cpu time spent up to now is 25795.3 secs total energy = -4875.92747432 Ry Harris-Foulkes estimate = -4875.92747433 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.931E-04 total cpu time spent up to now is 25802.5 secs total energy = -4875.92747432 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000042 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.931E-04 total cpu time spent up to now is 25809.6 secs total energy = -4875.92747432 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25816.7 secs total energy = -4875.92747431 Ry Harris-Foulkes estimate = -4875.92747436 Ry estimated scf accuracy < 0.00000488 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.931E-04 total cpu time spent up to now is 25823.8 secs total energy = -4875.92747432 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000063 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25831.0 secs total energy = -4875.92747433 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25838.2 secs total energy = -4875.92747433 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25845.3 secs total energy = -4875.92747433 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25852.4 secs total energy = -4875.92747433 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25859.6 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25866.7 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25873.9 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25881.0 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25888.3 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000053 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25895.5 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25902.7 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25909.8 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25916.8 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-12, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.930E-04 total cpu time spent up to now is 25924.0 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25931.2 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25938.3 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25945.5 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.15E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25952.6 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25959.8 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25967.0 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25974.1 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 9.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25981.2 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25988.3 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 25995.5 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 4.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26002.6 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 5.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26009.7 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.91E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26016.8 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26024.1 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26031.3 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26038.4 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26045.5 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26052.7 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 8.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26059.9 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26067.1 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26074.2 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26081.3 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.11E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26088.5 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26095.7 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26102.9 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26110.0 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26117.2 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 9.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26124.3 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26131.5 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26138.7 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 8.1E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 total cpu time spent up to now is 26145.8 secs total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 8.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.291E-04 4.930E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7158 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7170 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6512 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6547 constr: 0.0000 atom: 5 charge: 7.3421 magn: 0.6156 constr: 0.0000 atom: 6 charge: 7.3421 magn: 0.6212 constr: 0.0000 atom: 7 charge: 7.3321 magn: 0.6092 constr: 0.0000 atom: 8 charge: 7.3313 magn: 0.6219 constr: 0.0000 atom: 9 charge: 7.2941 magn: 0.6368 constr: 0.0000 atom: 10 charge: 7.3019 magn: 0.6349 constr: 0.0000 atom: 11 charge: 7.0409 magn: 0.6755 constr: 0.0000 atom: 12 charge: 7.2190 magn: 0.5751 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7168 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6508 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6452 constr: 0.0000 atom: 17 charge: 7.3421 magn: 0.6188 constr: 0.0000 atom: 18 charge: 7.3419 magn: 0.6087 constr: 0.0000 atom: 19 charge: 7.3355 magn: 0.6117 constr: 0.0000 atom: 20 charge: 7.3316 magn: 0.6184 constr: 0.0000 atom: 21 charge: 7.3108 magn: 0.6335 constr: 0.0000 atom: 22 charge: 7.2858 magn: 0.6291 constr: 0.0000 atom: 23 charge: 7.2832 magn: 0.7008 constr: 0.0000 atom: 24 charge: 7.2743 magn: 0.6899 constr: 0.0000 atom: 25 charge: 7.3481 magn: 0.7199 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7172 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6512 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6459 constr: 0.0000 atom: 29 charge: 7.3417 magn: 0.6121 constr: 0.0000 atom: 30 charge: 7.3418 magn: 0.6224 constr: 0.0000 atom: 31 charge: 7.3341 magn: 0.6064 constr: 0.0000 atom: 32 charge: 7.3319 magn: 0.6197 constr: 0.0000 atom: 33 charge: 7.2882 magn: 0.6304 constr: 0.0000 atom: 34 charge: 7.3155 magn: 0.6313 constr: 0.0000 atom: 35 charge: 7.2952 magn: 0.6886 constr: 0.0000 atom: 36 charge: 7.2992 magn: 0.6807 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7188 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7185 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6507 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6447 constr: 0.0000 atom: 41 charge: 7.3419 magn: 0.6125 constr: 0.0000 atom: 42 charge: 7.3417 magn: 0.6113 constr: 0.0000 atom: 43 charge: 7.3349 magn: 0.6107 constr: 0.0000 atom: 44 charge: 7.3343 magn: 0.6219 constr: 0.0000 atom: 45 charge: 7.3081 magn: 0.6317 constr: 0.0000 atom: 46 charge: 7.3057 magn: 0.6305 constr: 0.0000 atom: 47 charge: 7.2519 magn: 0.7003 constr: 0.0000 atom: 48 charge: 7.2179 magn: 0.6951 constr: 0.0000 atom: 49 charge: 0.1306 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.1782 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0103 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0775 magn: 0.0000 constr: 0.0000 atom: 53 charge: 0.0450 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.7894 magn: -0.0014 constr: 0.0000 total cpu time spent up to now is 26152.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6113 -13.5396 -7.3484 -7.0216 -6.5537 -5.8998 -5.5706 -4.2580 -3.7226 -3.7138 -3.7118 -3.7078 -3.0754 -2.9623 -2.9598 -2.9548 -2.8828 -2.6599 -2.4603 -2.4549 -2.4465 -2.4451 -2.2712 -2.2431 -2.2417 -2.1881 -2.1872 -2.1846 -2.1421 -2.1418 -2.0535 -2.0523 -2.0513 -1.9785 -1.7999 -1.7903 -1.7791 -1.7448 -1.7441 -1.5660 -1.5195 -1.5180 -1.5176 -1.4483 -1.3983 -1.3967 -1.3949 -1.3764 -1.3756 -1.3631 -1.2581 -1.2555 -1.2489 -1.2372 -1.2278 -1.2243 -1.0517 -0.9586 -0.9568 -0.9537 -0.9523 -0.9508 -0.9495 -0.9476 -0.9436 -0.8134 -0.8119 -0.8095 -0.8068 -0.8044 -0.8021 -0.7975 -0.7935 -0.7891 -0.7842 -0.7261 -0.7237 -0.7236 -0.7224 -0.7034 -0.6985 -0.6977 -0.6727 -0.6229 -0.6092 -0.6089 -0.6079 -0.6053 -0.5235 -0.4332 -0.4301 -0.4297 -0.4135 -0.3731 -0.3704 -0.3690 -0.3662 -0.2445 -0.2401 -0.2385 -0.2326 -0.2042 -0.1827 -0.1742 -0.1664 -0.1650 -0.0941 -0.0851 -0.0837 -0.0809 -0.0802 -0.0756 -0.0715 -0.0664 -0.0059 0.0006 0.0076 0.0176 0.0247 0.0451 0.0506 0.0560 0.0587 0.1341 0.1455 0.1537 0.1560 0.1642 0.1693 0.1788 0.2049 0.3023 0.3049 0.3081 0.3281 0.3487 0.3497 0.4891 0.4986 0.5031 0.5162 0.5382 0.5764 0.6016 0.6021 0.6024 0.6026 0.6031 0.6183 0.6645 0.6706 0.6767 0.6924 0.6929 0.6981 0.6995 0.7070 0.7276 0.7777 0.7817 0.7978 0.8207 0.8236 0.8320 0.8617 0.8804 0.8810 0.8849 0.8903 0.9106 0.9163 0.9176 0.9181 0.9231 0.9542 0.9602 0.9859 0.9865 0.9946 1.0104 1.0121 1.0146 1.0217 1.0234 1.0734 1.0903 1.0937 1.0964 1.1231 1.1243 1.1315 1.1332 1.1423 1.1730 1.1751 1.1784 1.1844 1.2325 1.2776 1.2833 1.2928 1.3291 1.3327 1.3421 1.3477 1.3520 1.3539 1.3549 1.3575 1.3597 1.3654 1.4586 1.5072 1.5130 1.5141 1.5283 1.5443 1.5469 1.5503 1.5663 1.6102 1.6192 1.6582 1.6619 1.6857 1.6927 1.6952 1.6975 1.7088 1.7128 1.7143 1.7536 1.7549 1.7699 1.7811 1.7841 1.8405 1.8455 1.8518 1.8611 1.8645 1.8696 1.8712 1.8732 1.8805 1.8813 1.8980 1.9691 1.9701 1.9806 1.9853 1.9885 1.9941 2.0003 2.0019 2.0216 2.0224 2.0677 2.2470 2.2578 2.5935 2.5994 2.6064 2.6380 2.6482 2.6683 2.6766 2.7490 3.2126 3.2352 3.2421 3.2508 3.3235 3.3857 3.4002 3.4118 3.4158 3.7204 3.7284 3.7464 3.9256 4.3386 5.0351 5.2886 5.2966 5.3006 5.3244 5.3641 5.5914 6.0027 6.5210 6.5630 6.6714 6.8399 6.8523 6.9287 6.9811 6.9856 6.9861 7.0836 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6113 -13.5397 -7.3503 -7.0196 -6.2040 -5.8780 -5.2534 -5.1739 -4.3038 -3.9546 -3.4667 -3.4600 -3.1431 -2.9250 -2.8389 -2.8285 -2.8200 -2.7257 -2.5768 -2.5673 -2.5289 -2.4931 -2.2835 -2.2711 -2.2256 -2.1453 -2.1207 -2.0634 -2.0599 -1.9590 -1.9376 -1.9279 -1.9133 -1.8786 -1.7340 -1.6842 -1.6644 -1.6408 -1.6309 -1.6052 -1.5904 -1.5834 -1.5671 -1.4800 -1.4535 -1.3913 -1.3559 -1.3546 -1.3486 -1.3465 -1.3328 -1.3107 -1.2939 -1.2540 -1.2485 -1.2345 -1.2024 -1.1949 -1.1724 -1.1551 -1.1524 -1.1404 -1.0882 -1.0756 -1.0627 -0.9852 -0.9044 -0.8969 -0.8288 -0.8240 -0.7903 -0.7799 -0.7761 -0.7696 -0.7672 -0.7607 -0.7556 -0.7472 -0.7017 -0.6299 -0.5916 -0.5665 -0.5499 -0.5396 -0.5155 -0.4968 -0.4735 -0.4705 -0.4126 -0.4056 -0.3780 -0.3740 -0.3735 -0.3706 -0.3439 -0.3402 -0.3196 -0.3070 -0.2691 -0.2349 -0.2264 -0.1653 -0.1206 -0.1172 -0.1003 -0.0970 -0.0914 -0.0833 -0.0707 -0.0674 -0.0588 -0.0488 -0.0252 -0.0040 0.0368 0.0459 0.0554 0.0772 0.0800 0.1049 0.1171 0.1287 0.1353 0.1409 0.1450 0.1508 0.1820 0.1922 0.2422 0.2553 0.2679 0.2721 0.2767 0.2862 0.2999 0.3013 0.3275 0.3333 0.3549 0.4410 0.4438 0.4676 0.4730 0.4945 0.4985 0.4999 0.5077 0.5156 0.5232 0.5404 0.5468 0.5540 0.5831 0.5858 0.6460 0.7039 0.7104 0.7275 0.7332 0.7389 0.7506 0.7619 0.7671 0.7706 0.7714 0.7823 0.7946 0.8139 0.8935 0.9085 0.9140 0.9158 0.9493 0.9624 0.9730 0.9791 1.0317 1.0427 1.0432 1.0532 1.0700 1.0864 1.1126 1.1313 1.1362 1.1576 1.1680 1.1761 1.2210 1.2338 1.2530 1.2635 1.2693 1.2813 1.2943 1.2966 1.3076 1.3202 1.3263 1.3322 1.3467 1.3658 1.3853 1.3934 1.3950 1.4042 1.4089 1.4168 1.4312 1.4834 1.4926 1.5026 1.5083 1.5177 1.5225 1.5297 1.5339 1.5637 1.5798 1.5821 1.6097 1.6131 1.6154 1.6220 1.6561 1.6769 1.6829 1.6882 1.6903 1.6920 1.7078 1.7110 1.7189 1.7298 1.7352 1.7416 1.7508 1.7686 1.7758 1.7936 1.7963 1.8019 1.8056 1.8096 1.8185 1.8351 1.8392 1.8734 1.8771 1.8834 1.8845 1.9013 1.9185 1.9697 1.9942 2.0025 2.0204 2.0326 2.0937 2.2727 2.2787 2.3197 2.3253 2.4744 2.4793 2.5207 2.5547 2.5613 2.7331 2.9505 3.5035 3.5515 3.7066 3.7330 3.7721 3.8446 4.0348 4.1725 4.7253 4.8033 4.9394 5.0812 5.0863 5.1168 5.2839 5.3460 5.4236 5.6386 5.7707 6.1615 6.1981 6.3530 6.6511 6.8025 6.8580 6.9422 7.0183 7.1148 7.2765 7.3442 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6112 -13.5404 -7.3518 -7.0205 -5.9081 -5.8095 -4.9379 -4.8660 -4.8613 -4.0527 -4.0387 -3.9925 -3.6857 -3.3619 -3.0552 -2.9580 -2.7304 -2.5777 -2.3654 -2.3060 -2.2972 -2.0616 -2.0402 -2.0392 -2.0315 -1.9873 -1.9579 -1.9371 -1.8990 -1.8886 -1.8698 -1.8577 -1.8236 -1.7857 -1.6475 -1.6444 -1.6192 -1.6109 -1.5828 -1.5810 -1.5598 -1.5057 -1.4899 -1.4871 -1.4727 -1.4693 -1.4453 -1.4342 -1.4122 -1.4090 -1.3973 -1.3785 -1.3499 -1.3476 -1.3453 -1.3371 -1.2933 -1.2641 -1.2565 -1.2372 -1.1853 -1.1821 -1.0513 -1.0492 -1.0201 -1.0126 -0.9957 -0.9292 -0.9232 -0.8847 -0.8744 -0.8649 -0.8148 -0.8026 -0.7996 -0.7735 -0.7421 -0.7319 -0.6333 -0.5991 -0.5826 -0.5786 -0.5752 -0.5697 -0.5567 -0.5314 -0.4952 -0.4803 -0.4713 -0.4695 -0.4640 -0.4092 -0.3896 -0.3893 -0.2901 -0.2584 -0.2541 -0.2003 -0.1790 -0.1647 -0.1548 -0.1251 -0.1187 -0.1128 -0.0968 -0.0865 -0.0765 -0.0578 -0.0459 -0.0239 -0.0222 -0.0179 -0.0146 -0.0107 0.0706 0.0747 0.0852 0.0870 0.1175 0.1266 0.1356 0.1416 0.1556 0.1613 0.1663 0.1868 0.1912 0.1974 0.2137 0.2297 0.2505 0.2598 0.2608 0.2797 0.2856 0.3027 0.3176 0.3206 0.3308 0.3477 0.4051 0.4379 0.4462 0.4616 0.4689 0.4885 0.4925 0.5175 0.5365 0.5521 0.5592 0.5600 0.5654 0.5713 0.5776 0.5935 0.6058 0.6514 0.7069 0.7154 0.7595 0.7624 0.7676 0.7813 0.7923 0.7993 0.8041 0.8075 0.8136 0.8220 0.8249 0.8670 0.8932 0.9060 0.9197 0.9307 0.9685 0.9839 0.9877 0.9910 1.0001 1.0658 1.0732 1.0810 1.0880 1.0967 1.1236 1.1536 1.1623 1.1654 1.2023 1.2103 1.2154 1.2180 1.2277 1.2300 1.2359 1.2380 1.2694 1.2834 1.2870 1.3264 1.3348 1.3849 1.3898 1.3951 1.4017 1.4127 1.4159 1.4437 1.4559 1.4623 1.4673 1.4691 1.4818 1.4977 1.5030 1.5162 1.5230 1.5382 1.5715 1.5945 1.6205 1.6322 1.6469 1.6520 1.6962 1.7175 1.7218 1.7365 1.7443 1.7577 1.7583 1.7614 1.7789 1.7867 1.7886 1.7947 1.8006 1.8066 1.8220 1.8430 1.8587 1.8598 1.8678 1.8722 1.8768 1.8808 1.8865 1.8920 1.8951 1.8997 1.9039 1.9128 1.9152 1.9429 1.9781 1.9860 1.9914 2.0417 2.4722 2.5425 2.5866 2.5881 2.6984 3.0402 3.2520 3.2679 3.6902 3.6972 3.8988 4.0103 4.0217 4.0302 4.2813 4.3074 4.3776 4.3919 4.4150 4.5707 4.5805 4.6288 5.2976 5.4502 5.6172 5.6202 5.6446 5.6633 5.7447 6.0194 6.0594 6.0615 6.2286 6.4781 6.5232 6.5655 6.6230 6.7054 6.9195 6.9397 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6112 -13.5404 -7.3501 -7.0217 -6.2026 -5.8652 -5.2551 -5.1759 -4.3075 -3.9576 -3.4633 -3.4609 -3.1561 -2.9058 -2.8398 -2.8267 -2.8196 -2.7322 -2.5765 -2.5673 -2.5295 -2.4858 -2.2831 -2.2720 -2.2238 -2.1442 -2.1252 -2.0663 -2.0613 -1.9598 -1.9373 -1.9277 -1.9136 -1.8723 -1.7317 -1.6844 -1.6640 -1.6410 -1.6309 -1.6045 -1.5956 -1.5839 -1.5673 -1.4795 -1.4570 -1.3918 -1.3562 -1.3533 -1.3487 -1.3479 -1.3304 -1.3109 -1.2936 -1.2545 -1.2492 -1.2356 -1.2037 -1.1926 -1.1733 -1.1580 -1.1520 -1.1409 -1.0896 -1.0758 -1.0626 -0.9854 -0.9039 -0.8970 -0.8289 -0.8250 -0.7883 -0.7814 -0.7771 -0.7732 -0.7651 -0.7607 -0.7542 -0.7476 -0.7027 -0.6262 -0.5913 -0.5633 -0.5488 -0.5417 -0.5162 -0.4967 -0.4733 -0.4704 -0.4120 -0.4066 -0.3784 -0.3743 -0.3737 -0.3671 -0.3440 -0.3410 -0.3190 -0.3080 -0.2703 -0.2348 -0.2261 -0.1634 -0.1204 -0.1166 -0.0995 -0.0944 -0.0932 -0.0847 -0.0725 -0.0697 -0.0580 -0.0502 -0.0218 -0.0044 0.0339 0.0452 0.0555 0.0778 0.0810 0.1012 0.1209 0.1278 0.1377 0.1412 0.1432 0.1501 0.1822 0.1914 0.2381 0.2558 0.2654 0.2725 0.2770 0.2863 0.2998 0.3015 0.3211 0.3394 0.3556 0.4391 0.4446 0.4691 0.4738 0.4925 0.4976 0.5032 0.5080 0.5139 0.5210 0.5395 0.5470 0.5500 0.5838 0.5895 0.6460 0.7045 0.7155 0.7264 0.7319 0.7379 0.7560 0.7585 0.7671 0.7698 0.7715 0.7813 0.7931 0.8126 0.8927 0.9081 0.9129 0.9168 0.9502 0.9590 0.9695 0.9854 1.0321 1.0416 1.0464 1.0532 1.0713 1.0860 1.1128 1.1326 1.1376 1.1489 1.1693 1.1792 1.2221 1.2353 1.2522 1.2626 1.2705 1.2795 1.2958 1.2986 1.3071 1.3191 1.3268 1.3326 1.3431 1.3644 1.3846 1.3950 1.3961 1.4049 1.4090 1.4168 1.4308 1.4840 1.4919 1.5000 1.5081 1.5157 1.5239 1.5285 1.5348 1.5637 1.5825 1.5871 1.6093 1.6133 1.6144 1.6202 1.6560 1.6759 1.6819 1.6882 1.6906 1.6922 1.7073 1.7109 1.7189 1.7291 1.7353 1.7419 1.7533 1.7676 1.7773 1.7922 1.7951 1.8025 1.8051 1.8095 1.8187 1.8321 1.8392 1.8742 1.8795 1.8836 1.8844 1.9000 1.9190 1.9692 1.9943 2.0036 2.0223 2.0330 2.0936 2.2720 2.2805 2.3191 2.3247 2.4712 2.4808 2.5079 2.5589 2.5699 2.7292 2.9534 3.5122 3.5387 3.7087 3.7303 3.7718 3.8241 4.0306 4.1843 4.7379 4.7881 4.9505 5.0785 5.0865 5.1189 5.2101 5.3608 5.4526 5.6024 5.7781 6.1441 6.1919 6.3409 6.6531 6.8292 6.8614 6.9053 7.0384 7.1416 7.2920 7.3430 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6111 -13.5404 -7.3517 -7.0204 -5.9055 -5.8124 -4.9400 -4.8636 -4.8619 -4.0455 -4.0411 -3.9937 -3.6896 -3.3656 -3.0413 -2.9581 -2.7481 -2.5724 -2.3637 -2.3068 -2.2950 -2.0615 -2.0402 -2.0393 -2.0317 -1.9857 -1.9595 -1.9375 -1.8984 -1.8888 -1.8713 -1.8552 -1.8237 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0.7910 0.7990 0.8029 0.8114 0.8167 0.8218 0.8309 0.8660 0.8947 0.9025 0.9223 0.9311 0.9721 0.9839 0.9885 0.9907 1.0005 1.0655 1.0720 1.0846 1.0865 1.0919 1.1222 1.1542 1.1621 1.1668 1.1966 1.2087 1.2133 1.2146 1.2272 1.2360 1.2371 1.2389 1.2679 1.2798 1.2849 1.3275 1.3331 1.3850 1.3875 1.4026 1.4075 1.4128 1.4158 1.4431 1.4588 1.4626 1.4672 1.4710 1.4762 1.4974 1.5028 1.5170 1.5215 1.5344 1.5707 1.5938 1.6243 1.6329 1.6490 1.6535 1.6966 1.7169 1.7196 1.7320 1.7436 1.7570 1.7590 1.7627 1.7803 1.7862 1.7883 1.7924 1.8018 1.8047 1.8196 1.8424 1.8590 1.8598 1.8692 1.8730 1.8763 1.8801 1.8865 1.8925 1.8960 1.8982 1.9060 1.9120 1.9163 1.9431 1.9790 1.9824 1.9908 2.0401 2.4680 2.5483 2.5838 2.5880 2.7037 3.0268 3.2504 3.2654 3.6926 3.6961 3.8971 4.0134 4.0291 4.0623 4.2795 4.2992 4.3682 4.4118 4.4280 4.5507 4.5738 4.5908 5.2985 5.5132 5.6122 5.6282 5.6424 5.6642 5.7835 6.0129 6.0589 6.0726 6.1842 6.4069 6.5393 6.5688 6.6034 6.7101 6.9342 6.9397 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6017 -13.5350 -7.3441 -7.0151 -6.6041 -5.9059 -5.6131 -4.2910 -3.7288 -3.7227 -3.7208 -3.7170 -3.0369 -2.9412 -2.9388 -2.9339 -2.8391 -2.5582 -2.1208 -2.1189 -2.0999 -2.0991 -1.9962 -1.9453 -1.9446 -1.9423 -1.9319 -1.9315 -1.9168 -1.8910 -1.8875 -1.8750 -1.8741 -1.8343 -1.4109 -1.3935 -1.2597 -1.2342 -1.2052 -1.1992 -1.1962 -1.1847 -1.1846 -1.0842 -1.0831 -1.0815 -1.0327 -0.8905 -0.8890 -0.8863 -0.8814 -0.8595 -0.8122 -0.8110 -0.7858 -0.7387 -0.6156 -0.5772 -0.5755 -0.5602 -0.5376 -0.4530 -0.3635 -0.3626 -0.3597 -0.3583 -0.2775 -0.2755 -0.2684 -0.2629 -0.2509 -0.2492 -0.2446 -0.2373 -0.2343 -0.2315 -0.1823 -0.1738 -0.1690 -0.1434 -0.1262 -0.1248 -0.1237 -0.1069 -0.0581 -0.0581 -0.0579 -0.0566 0.0741 0.0765 0.0785 0.0899 0.1074 0.1118 0.1140 0.1153 0.1183 0.2809 0.2831 0.3086 0.3106 0.3649 0.3809 0.3866 0.3903 0.4410 0.4487 0.4643 0.4679 0.4931 0.4989 0.5002 0.5058 0.5099 0.5963 0.6046 0.6091 0.6116 0.6194 0.6250 0.6903 0.7176 0.7183 0.7225 0.7271 0.7282 0.7337 0.7800 0.7818 0.7920 0.8144 0.9066 0.9174 0.9265 0.9426 0.9448 0.9466 0.9545 0.9651 1.0558 1.0584 1.1350 1.1934 1.2446 1.2565 1.2687 1.2895 1.3000 1.3167 1.3173 1.3175 1.3185 1.3253 1.3380 1.3548 1.3619 1.3700 1.3826 1.3834 1.3977 1.4004 1.4168 1.4506 1.4810 1.4831 1.4847 1.4896 1.5011 1.5022 1.5159 1.5535 1.5543 1.5710 1.5993 1.6056 1.6077 1.6206 1.6237 1.6262 1.6287 1.6613 1.6801 1.6802 1.6833 1.7215 1.7250 1.7277 1.7370 1.7459 1.7545 1.7672 1.7779 1.7826 1.8106 1.8202 1.8243 1.8256 1.8288 1.8848 1.8886 1.9279 1.9383 1.9423 1.9644 1.9705 2.0325 2.0554 2.0602 2.0818 2.0845 2.0917 2.0933 2.0951 2.0960 2.1050 2.1055 2.1299 2.1696 2.1717 2.1798 2.2282 2.2596 2.2976 2.3736 2.4130 2.4154 2.4405 2.4641 2.4684 2.4723 2.4843 2.4915 2.4928 2.4984 2.5020 2.5081 2.5142 2.5276 2.5303 2.5538 2.5555 2.6020 2.6227 2.6234 2.6280 2.6321 2.6327 2.6348 2.7280 2.7495 2.7501 2.7545 2.7727 2.7739 2.7830 2.7887 2.7904 2.7982 2.9167 2.9517 2.9669 2.9857 3.0815 3.0942 3.1640 3.1752 3.1793 3.2014 3.4019 3.6449 3.6513 3.6542 3.7131 3.8791 3.8836 3.8845 3.8969 4.1521 4.1588 4.1755 4.2701 4.3837 5.0410 5.3213 5.3233 5.5333 5.5673 5.6117 5.8102 6.0050 6.5038 6.6656 6.7609 6.9242 6.9338 7.0220 7.0553 7.1412 7.1829 7.1830 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6017 -13.5352 -7.3460 -7.0127 -6.2531 -5.8800 -5.2988 -5.2182 -4.3373 -3.9811 -3.4584 -3.4529 -3.1321 -2.8592 -2.7616 -2.7473 -2.7459 -2.6448 -2.4545 -2.3581 -2.3518 -2.3257 -1.9641 -1.9596 -1.9379 -1.9144 -1.8929 -1.7945 -1.7416 -1.6994 -1.6951 -1.6886 -1.5410 -1.5239 -1.3699 -1.2507 -1.2475 -1.2337 -1.2290 -1.2078 -1.1225 -1.0955 -1.0902 -1.0876 -1.0702 -1.0644 -1.0204 -0.8975 -0.8852 -0.8357 -0.8231 -0.8126 -0.7959 -0.7929 -0.7825 -0.7756 -0.7728 -0.7258 -0.7208 -0.7058 -0.6918 -0.6818 -0.6222 -0.5750 -0.5134 -0.4913 -0.3967 -0.3730 -0.3641 -0.3560 -0.3398 -0.3007 -0.2971 -0.2778 -0.2618 -0.2503 -0.2454 -0.2429 -0.2086 -0.1382 -0.0308 -0.0099 -0.0063 0.0196 0.0274 0.0302 0.0489 0.0615 0.1035 0.1132 0.1171 0.1341 0.1465 0.1519 0.1566 0.1652 0.2498 0.2533 0.2810 0.3056 0.4035 0.4207 0.4298 0.4407 0.4460 0.4534 0.4703 0.4728 0.4939 0.4987 0.5032 0.5080 0.5382 0.5712 0.6048 0.6151 0.6207 0.6226 0.6656 0.6768 0.7058 0.7087 0.7119 0.7183 0.7529 0.7707 0.7771 0.7856 0.7956 0.8149 0.8890 0.9082 0.9142 0.9304 0.9362 0.9557 0.9687 0.9869 1.0521 1.0607 1.0660 1.0992 1.1096 1.1146 1.1209 1.1267 1.1432 1.1461 1.1604 1.1688 1.1728 1.2100 1.2151 1.2249 1.2377 1.3080 1.3142 1.3243 1.3295 1.3380 1.3571 1.3803 1.3837 1.3876 1.3950 1.4070 1.4727 1.4809 1.4851 1.5081 1.5208 1.5271 1.5445 1.5496 1.5805 1.5937 1.6209 1.6644 1.6765 1.6807 1.6869 1.7056 1.7226 1.7586 1.7751 1.7776 1.7964 1.8122 1.8192 1.8393 1.8434 1.8732 1.8970 1.9254 1.9321 1.9617 1.9693 1.9704 1.9787 2.0057 2.0287 2.0314 2.0360 2.0687 2.0753 2.0960 2.1004 2.1116 2.1387 2.1438 2.1599 2.1603 2.1670 2.1761 2.1811 2.1860 2.2028 2.2196 2.2621 2.2702 2.3120 2.3141 2.3214 2.3246 2.3407 2.3564 2.3621 2.3683 2.3763 2.3838 2.3920 2.3982 2.4067 2.4132 2.4269 2.4459 2.4733 2.4798 2.4912 2.5156 2.5335 2.5393 2.5432 2.5507 2.5563 2.5676 2.5730 2.5977 2.6016 2.6341 2.6393 2.6414 2.6585 2.7012 2.7510 2.7820 2.7899 2.8288 2.8816 2.8871 2.9002 2.9113 2.9148 3.0099 3.0261 3.0326 3.0784 3.1232 3.2384 3.4145 3.7749 3.8332 3.9432 4.0823 4.0969 4.1249 4.2999 4.5514 4.9314 5.0117 5.0352 5.3294 5.4063 5.4182 5.4403 5.5259 5.5812 5.8050 6.0040 6.2188 6.3060 6.3566 6.8250 6.8737 6.9074 7.0154 7.1278 7.2194 7.3432 7.3867 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6016 -13.5359 -7.3477 -7.0136 -5.9337 -5.8315 -4.9791 -4.9043 -4.9000 -4.0694 -4.0566 -4.0031 -3.6980 -3.3117 -3.0027 -2.9085 -2.6214 -2.4107 -2.2402 -2.1359 -2.1263 -1.7412 -1.7231 -1.7193 -1.7104 -1.6990 -1.6548 -1.6395 -1.6380 -1.6097 -1.5991 -1.5510 -1.5226 -1.4930 -1.2335 -1.2313 -1.2254 -1.2153 -1.1963 -1.1946 -1.1109 -1.1027 -1.0714 -1.0478 -1.0379 -1.0297 -1.0130 -1.0011 -0.9791 -0.9716 -0.9636 -0.9351 -0.8671 -0.8658 -0.8381 -0.8149 -0.8010 -0.7789 -0.7706 -0.7066 -0.6592 -0.6564 -0.6493 -0.6180 -0.6107 -0.6020 -0.5545 -0.5277 -0.4715 -0.4582 -0.3462 -0.3397 -0.3201 -0.3010 -0.2960 -0.2606 -0.2519 -0.2482 -0.1980 -0.1721 -0.1440 -0.1037 -0.1010 -0.0845 -0.0335 -0.0292 0.0472 0.0485 0.1105 0.1131 0.1391 0.1422 0.1868 0.1870 0.2669 0.3051 0.3331 0.3357 0.3450 0.3698 0.3767 0.3792 0.3996 0.4011 0.4208 0.4814 0.4875 0.4909 0.4959 0.5050 0.5171 0.5215 0.5251 0.5302 0.5724 0.5866 0.6246 0.6962 0.7197 0.7215 0.7428 0.7490 0.7724 0.7888 0.7941 0.8030 0.8039 0.8109 0.8346 0.8501 0.8913 0.8990 0.9172 0.9323 0.9352 0.9390 0.9561 0.9577 0.9594 0.9893 1.0020 1.0551 1.0796 1.0943 1.0977 1.1079 1.1163 1.1181 1.1273 1.1357 1.1376 1.1615 1.1679 1.2085 1.2186 1.2263 1.2290 1.2611 1.3386 1.3519 1.3826 1.3840 1.4114 1.4216 1.4261 1.4312 1.4389 1.4432 1.4592 1.4776 1.4792 1.5319 1.5435 1.5555 1.5590 1.5734 1.5932 1.6244 1.6306 1.6337 1.6369 1.6867 1.6957 1.6991 1.7078 1.7237 1.7263 1.7927 1.8335 1.8365 1.8453 1.8503 1.8635 1.8828 1.8871 1.8920 1.9024 1.9111 1.9213 1.9405 1.9490 1.9854 2.0080 2.0250 2.0280 2.0589 2.0692 2.0733 2.1011 2.1192 2.1270 2.1281 2.1365 2.1391 2.1594 2.1694 2.1784 2.1856 2.2062 2.2121 2.2299 2.2646 2.2764 2.2936 2.3423 2.3561 2.3736 2.3993 2.4214 2.4460 2.4530 2.4585 2.4725 2.4804 2.4861 2.5012 2.5043 2.5068 2.5097 2.5188 2.5422 2.5871 2.5918 2.5997 2.6092 2.6182 2.6267 2.6319 2.6411 2.6426 2.6514 2.6629 2.6683 2.6817 2.6848 2.7055 2.7146 2.7561 2.7655 2.7794 2.9911 3.0104 3.1193 3.1263 3.1328 3.4111 3.6939 3.7106 4.1425 4.1530 4.1911 4.3034 4.4063 4.4214 4.5611 4.6263 4.6356 4.6495 4.6623 4.8191 4.8385 4.8532 5.3690 5.5835 5.7779 5.8545 5.8823 5.8947 5.9481 6.1162 6.3114 6.3284 6.3340 6.5259 6.6400 6.6973 6.7745 6.8148 7.1016 7.1344 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6016 -13.5359 -7.3458 -7.0149 -6.2519 -5.8660 -5.3006 -5.2204 -4.3412 -3.9843 -3.4550 -3.4536 -3.1454 -2.8380 -2.7620 -2.7471 -2.7450 -2.6541 -2.4502 -2.3582 -2.3516 -2.3217 -1.9638 -1.9606 -1.9370 -1.9175 -1.8981 -1.7966 -1.7392 -1.6989 -1.6941 -1.6833 -1.5408 -1.5246 -1.3677 -1.2494 -1.2466 -1.2358 -1.2308 -1.2127 -1.1226 -1.0968 -1.0906 -1.0875 -1.0697 -1.0642 -1.0209 -0.8973 -0.8867 -0.8361 -0.8240 -0.8097 -0.7962 -0.7930 -0.7831 -0.7743 -0.7720 -0.7300 -0.7194 -0.7099 -0.6924 -0.6847 -0.6270 -0.5677 -0.5143 -0.4902 -0.3968 -0.3708 -0.3649 -0.3573 -0.3413 -0.3011 -0.2953 -0.2780 -0.2613 -0.2507 -0.2448 -0.2429 -0.2082 -0.1379 -0.0299 -0.0113 -0.0058 0.0208 0.0272 0.0293 0.0483 0.0617 0.1041 0.1138 0.1170 0.1340 0.1475 0.1514 0.1570 0.1641 0.2507 0.2528 0.2806 0.3065 0.4061 0.4211 0.4314 0.4393 0.4469 0.4531 0.4674 0.4763 0.4930 0.4956 0.5039 0.5071 0.5412 0.5713 0.6066 0.6150 0.6193 0.6245 0.6652 0.6759 0.7058 0.7082 0.7112 0.7181 0.7526 0.7688 0.7727 0.7910 0.7944 0.8115 0.8878 0.9083 0.9136 0.9266 0.9407 0.9525 0.9715 0.9870 1.0544 1.0591 1.0656 1.0937 1.1100 1.1146 1.1191 1.1244 1.1478 1.1513 1.1569 1.1682 1.1730 1.2074 1.2179 1.2298 1.2367 1.3097 1.3135 1.3276 1.3299 1.3327 1.3575 1.3783 1.3810 1.3833 1.3966 1.4077 1.4709 1.4755 1.4901 1.5082 1.5203 1.5275 1.5442 1.5481 1.5846 1.5938 1.6198 1.6635 1.6755 1.6832 1.6877 1.7021 1.7263 1.7552 1.7751 1.7762 1.7986 1.8117 1.8270 1.8383 1.8426 1.8733 1.8990 1.9217 1.9283 1.9575 1.9695 1.9702 1.9793 2.0053 2.0276 2.0308 2.0398 2.0693 2.0778 2.0957 2.1002 2.1107 2.1384 2.1449 2.1587 2.1610 2.1665 2.1745 2.1806 2.1864 2.2072 2.2197 2.2610 2.2729 2.3110 2.3125 2.3223 2.3243 2.3416 2.3561 2.3605 2.3662 2.3766 2.3808 2.3929 2.4027 2.4054 2.4125 2.4276 2.4467 2.4753 2.4784 2.4924 2.5153 2.5337 2.5369 2.5448 2.5509 2.5565 2.5676 2.5728 2.5977 2.6026 2.6345 2.6389 2.6423 2.6583 2.7012 2.7509 2.7814 2.7914 2.8281 2.8790 2.8894 2.9009 2.9105 2.9127 3.0049 3.0247 3.0312 3.0857 3.1256 3.2327 3.4183 3.7812 3.8208 3.9445 4.0587 4.1002 4.1301 4.2964 4.5576 4.9501 5.0044 5.0285 5.3289 5.3534 5.4153 5.4264 5.5391 5.6252 5.7495 6.0067 6.2125 6.3067 6.3447 6.8311 6.8743 6.9254 6.9880 7.1484 7.2392 7.3484 7.3903 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6016 -13.5359 -7.3475 -7.0135 -5.9312 -5.8343 -4.9813 -4.9025 -4.9000 -4.0623 -4.0590 -4.0042 -3.7020 -3.3155 -2.9882 -2.9089 -2.6394 -2.4058 -2.2372 -2.1366 -2.1244 -1.7426 -1.7236 -1.7183 -1.7107 -1.6991 -1.6548 -1.6383 -1.6377 -1.6112 -1.5983 -1.5505 -1.5226 -1.4931 -1.2330 -1.2322 -1.2252 -1.2148 -1.1970 -1.1939 -1.1099 -1.1034 -1.0694 -1.0468 -1.0374 -1.0291 -1.0119 -1.0012 -0.9793 -0.9731 -0.9624 -0.9378 -0.8676 -0.8659 -0.8395 -0.8171 -0.8007 -0.7785 -0.7694 -0.7072 -0.6613 -0.6568 -0.6515 -0.6213 -0.6108 -0.5929 -0.5484 -0.5283 -0.4706 -0.4620 -0.3464 -0.3441 -0.3194 -0.3000 -0.2971 -0.2591 -0.2543 -0.2394 -0.1981 -0.1710 -0.1406 -0.1050 -0.0980 -0.0883 -0.0403 -0.0389 0.0462 0.0475 0.1080 0.1139 0.1400 0.1420 0.1865 0.1870 0.2732 0.3035 0.3312 0.3367 0.3445 0.3695 0.3774 0.3793 0.4006 0.4031 0.4206 0.4807 0.4866 0.4899 0.4953 0.5054 0.5179 0.5222 0.5248 0.5320 0.5736 0.5839 0.6239 0.7005 0.7190 0.7227 0.7410 0.7587 0.7709 0.7837 0.7897 0.7997 0.8037 0.8113 0.8364 0.8513 0.8923 0.8996 0.9139 0.9314 0.9372 0.9489 0.9572 0.9628 0.9657 0.9845 0.9950 1.0429 1.0807 1.0924 1.0955 1.1041 1.1165 1.1201 1.1321 1.1369 1.1380 1.1672 1.1746 1.2024 1.2199 1.2281 1.2305 1.2572 1.3402 1.3539 1.3796 1.3848 1.4113 1.4211 1.4264 1.4361 1.4380 1.4414 1.4628 1.4779 1.4792 1.5284 1.5381 1.5556 1.5617 1.5729 1.5958 1.6266 1.6289 1.6348 1.6367 1.6874 1.6972 1.6995 1.7031 1.7218 1.7241 1.7864 1.8343 1.8392 1.8435 1.8494 1.8583 1.8865 1.8917 1.8977 1.9052 1.9113 1.9165 1.9397 1.9464 1.9851 2.0085 2.0217 2.0288 2.0626 2.0745 2.0814 2.0982 2.1179 2.1234 2.1300 2.1356 2.1401 2.1498 2.1712 2.1797 2.1860 2.2013 2.2162 2.2311 2.2682 2.2721 2.2923 2.3458 2.3571 2.3738 2.3981 2.4216 2.4459 2.4532 2.4587 2.4741 2.4784 2.4842 2.5004 2.5035 2.5060 2.5079 2.5182 2.5424 2.5859 2.5935 2.6006 2.6079 2.6181 2.6277 2.6330 2.6395 2.6458 2.6483 2.6631 2.6705 2.6812 2.6854 2.7014 2.7148 2.7568 2.7656 2.7746 2.9903 3.0155 3.1180 3.1261 3.1350 3.3997 3.6920 3.7077 4.1444 4.1517 4.1902 4.3437 4.4102 4.4226 4.5615 4.6168 4.6371 4.6563 4.6661 4.7731 4.8402 4.8473 5.3682 5.6461 5.7923 5.8655 5.8775 5.8941 5.9671 6.1269 6.2801 6.3269 6.3287 6.4660 6.6136 6.7047 6.7729 6.7947 7.1274 7.1327 the Fermi energy is 2.4355 ev ! total energy = -4875.92747434 Ry Harris-Foulkes estimate = -4875.92747434 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70535.39632422 Ry hartree contribution = 35806.70790575 Ry xc contribution = -2022.04069896 Ry ewald contribution = 31877.10958373 Ry Dispersion Correction = -2.24643941 Ry smearing contrib. (-TS) = -0.06150124 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell convergence has been achieved in 80 iterations negative rho (up, down): 6.291E-04 4.930E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000287 0.00039074 0.00781105 atom 2 type 1 force = -0.00038192 -0.00000236 0.00780453 atom 3 type 1 force = -0.00023811 0.00013375 0.00613575 atom 4 type 1 force = 0.00004824 0.00002911 0.00751449 atom 5 type 1 force = -0.00042453 0.00161159 -0.01372967 atom 6 type 1 force = -0.00060106 0.00100137 -0.01416389 atom 7 type 1 force = -0.00106004 0.00015773 0.00156559 atom 8 type 1 force = 0.00011962 0.00109858 0.00196763 atom 9 type 1 force = 0.00066683 0.00197126 -0.00146842 atom 10 type 1 force = -0.00094601 -0.00175488 -0.00245203 atom 11 type 1 force = 0.00268137 -0.00058551 -0.00136924 atom 12 type 1 force = -0.00259270 -0.00093907 -0.00070255 atom 13 type 1 force = -0.00001969 -0.00030316 0.00784828 atom 14 type 1 force = 0.00025393 -0.00001130 0.00787336 atom 15 type 1 force = -0.00015892 -0.00005345 0.00638021 atom 16 type 1 force = 0.00007167 0.00003380 0.00634242 atom 17 type 1 force = -0.00081691 0.00024038 -0.01367125 atom 18 type 1 force = -0.00119856 0.00179067 -0.01256941 atom 19 type 1 force = -0.00023914 -0.00031694 -0.00173318 atom 20 type 1 force = 0.00162801 -0.00196307 -0.00094716 atom 21 type 1 force = 0.00159755 0.00085243 -0.00018803 atom 22 type 1 force = -0.00208200 -0.00100185 -0.00062701 atom 23 type 1 force = -0.00227168 0.00013109 -0.00207821 atom 24 type 1 force = 0.00007811 0.00510747 -0.00073110 atom 25 type 1 force = -0.00002025 -0.00023888 0.00777738 atom 26 type 1 force = 0.00039174 0.00001497 0.00777418 atom 27 type 1 force = 0.00016123 0.00017097 0.00623667 atom 28 type 1 force = -0.00004848 0.00010218 0.00631100 atom 29 type 1 force = -0.00072557 0.00220999 -0.01187898 atom 30 type 1 force = 0.00015562 0.00100944 -0.01324059 atom 31 type 1 force = 0.00119791 0.00056698 -0.00075165 atom 32 type 1 force = -0.00156421 0.00025681 0.00037677 atom 33 type 1 force = 0.00046975 0.00003421 0.00190903 atom 34 type 1 force = 0.00151546 -0.00038906 0.00011602 atom 35 type 1 force = -0.00217491 0.00283960 -0.00215025 atom 36 type 1 force = -0.00213298 -0.00001543 0.00090073 atom 37 type 1 force = -0.00002328 0.00033340 0.00782727 atom 38 type 1 force = -0.00027030 -0.00002428 0.00781887 atom 39 type 1 force = 0.00006909 -0.00006930 0.00621497 atom 40 type 1 force = -0.00011349 0.00003381 0.00629400 atom 41 type 1 force = -0.00032227 0.00096105 -0.01267334 atom 42 type 1 force = -0.00056637 0.00094872 -0.01188311 atom 43 type 1 force = 0.00029357 -0.00000457 0.00000590 atom 44 type 1 force = -0.00002577 -0.00155647 -0.00181244 atom 45 type 1 force = -0.00094641 -0.00300400 0.00064282 atom 46 type 1 force = 0.00167435 0.00113664 0.00096695 atom 47 type 1 force = 0.00418373 -0.00044915 0.00063903 atom 48 type 1 force = 0.00420272 -0.00348701 0.00604489 atom 49 type 2 force = -0.00188422 -0.00100933 -0.00143619 atom 50 type 2 force = -0.00649476 -0.00779348 0.00063984 atom 51 type 3 force = 0.00308259 -0.00260224 -0.00370704 atom 52 type 3 force = 0.00000528 0.00247301 -0.00019358 atom 53 type 3 force = -0.00120427 0.00000338 -0.00271089 atom 54 type 3 force = 0.00700327 -0.00007032 -0.00087044 Total force = 0.021044 Total SCF correction = 0.000067 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.291E-04 4.930E-04 total stress (Ry/bohr**3) (kbar) P= -29.06 -0.00025545 0.00000003 0.00000326 -37.58 0.00 0.48 0.00000003 -0.00025659 -0.00001272 0.00 -37.75 -1.87 0.00000326 -0.00001272 -0.00008059 0.48 -1.87 -11.85 number of scf cycles = 48 number of bfgs steps = 47 energy old = -4875.9266335173 Ry energy new = -4875.9274743428 Ry CASE: energy _new < energy _old new trust radius = 0.0603560727 bohr new conv_thr = 0.0000000008 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767426719 3.526324280 5.210195878 Ni 3.516349567 1.762318067 5.208229634 Ni 3.519844387 3.513693939 6.941479096 Ni 1.787906428 1.780519736 6.954887264 Ni 1.702533991 3.579728328 8.595780299 Ni 3.512251197 1.808523348 8.751825130 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.761943075 7.052970884 5.218432736 Ni 3.511857296 5.287699508 5.205945230 Ni 3.513096493 7.067774432 6.943501124 Ni 1.774407404 5.296649445 6.922800580 Ni 1.764071415 7.028874536 8.621866228 Ni 3.535489363 5.264373244 8.614471034 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.268693594 3.521410938 5.207866445 Ni 7.041199422 1.770789031 5.207589748 Ni 7.033882027 3.531107069 6.906396448 Ni 5.256319634 1.772163392 6.932678161 Ni 5.334874457 3.531680158 8.590582516 Ni 7.053154305 1.764265926 8.612526764 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.275857155 7.045709360 5.209893754 Ni 7.038699487 5.293108018 5.212611681 Ni 7.039144016 7.073204952 6.917306687 Ni 5.256049226 5.279418676 6.912238831 Ni 5.261683026 7.053034500 8.595722067 Ni 7.004959460 5.328161898 8.571220662 N 3.568524723 2.004677429 10.764692419 N 2.513867485 2.805040591 11.378539864 H 4.455647547 2.472559243 10.982781038 H 3.615359355 1.047921572 11.143508455 H 2.473876416 2.597040882 12.385260450 H 1.631439231 2.491599826 10.948148702 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001046 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001043 negative rho (up, down): 6.418E-04 5.184E-04 total cpu time spent up to now is 26185.6 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.491E-04 6.079E-04 total cpu time spent up to now is 26208.2 secs total energy = -4875.92764450 Ry Harris-Foulkes estimate = -4875.92844131 Ry estimated scf accuracy < 0.00320890 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.50E-07, avg # of iterations = 5.3 negative rho (up, down): 7.382E-04 6.079E-04 total cpu time spent up to now is 26220.5 secs total energy = -4875.92202864 Ry Harris-Foulkes estimate = -4875.93350801 Ry estimated scf accuracy < 0.82731650 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.50E-07, avg # of iterations = 7.0 negative rho (up, down): 7.541E-04 6.315E-04 total cpu time spent up to now is 26235.4 secs total energy = -4875.92570032 Ry Harris-Foulkes estimate = -4875.93053987 Ry estimated scf accuracy < 0.44198477 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.50E-07, avg # of iterations = 3.1 negative rho (up, down): 7.759E-04 6.610E-04 total cpu time spent up to now is 26247.0 secs total energy = -4875.92774601 Ry Harris-Foulkes estimate = -4875.92866549 Ry estimated scf accuracy < 0.03578643 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.50E-07, avg # of iterations = 1.0 negative rho (up, down): 7.505E-04 6.324E-04 total cpu time spent up to now is 26254.3 secs total energy = -4875.92814902 Ry Harris-Foulkes estimate = -4875.92829109 Ry estimated scf accuracy < 0.00195287 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 1.0 negative rho (up, down): 6.634E-04 5.271E-04 total cpu time spent up to now is 26261.5 secs total energy = -4875.92810507 Ry Harris-Foulkes estimate = -4875.92835944 Ry estimated scf accuracy < 0.00403771 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 2.0 negative rho (up, down): 6.557E-04 5.192E-04 total cpu time spent up to now is 26269.4 secs total energy = -4875.92818852 Ry Harris-Foulkes estimate = -4875.92829266 Ry estimated scf accuracy < 0.00162191 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.28E-07, avg # of iterations = 1.0 negative rho (up, down): 6.448E-04 5.077E-04 total cpu time spent up to now is 26276.5 secs total energy = -4875.92824471 Ry Harris-Foulkes estimate = -4875.92826120 Ry estimated scf accuracy < 0.00029292 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.93E-08, avg # of iterations = 1.0 negative rho (up, down): 6.373E-04 5.004E-04 total cpu time spent up to now is 26283.6 secs total energy = -4875.92824306 Ry Harris-Foulkes estimate = -4875.92828371 Ry estimated scf accuracy < 0.00080023 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.93E-08, avg # of iterations = 1.0 negative rho (up, down): 6.358E-04 4.989E-04 total cpu time spent up to now is 26290.8 secs total energy = -4875.92826056 Ry Harris-Foulkes estimate = -4875.92827441 Ry estimated scf accuracy < 0.00020757 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 1.0 negative rho (up, down): 6.318E-04 4.959E-04 total cpu time spent up to now is 26298.0 secs total energy = -4875.92827058 Ry Harris-Foulkes estimate = -4875.92827212 Ry estimated scf accuracy < 0.00006334 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.5 negative rho (up, down): 6.306E-04 4.946E-04 total cpu time spent up to now is 26306.2 secs total energy = -4875.92826778 Ry Harris-Foulkes estimate = -4875.92827752 Ry estimated scf accuracy < 0.00028379 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.296E-04 4.938E-04 total cpu time spent up to now is 26313.4 secs total energy = -4875.92826523 Ry Harris-Foulkes estimate = -4875.92828210 Ry estimated scf accuracy < 0.00179622 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.932E-04 total cpu time spent up to now is 26320.5 secs total energy = -4875.92827286 Ry Harris-Foulkes estimate = -4875.92827641 Ry estimated scf accuracy < 0.00015302 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.283E-04 4.930E-04 total cpu time spent up to now is 26328.1 secs total energy = -4875.92827410 Ry Harris-Foulkes estimate = -4875.92827683 Ry estimated scf accuracy < 0.00007150 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.280E-04 4.927E-04 total cpu time spent up to now is 26335.2 secs total energy = -4875.92827481 Ry Harris-Foulkes estimate = -4875.92827667 Ry estimated scf accuracy < 0.00003252 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 1.0 negative rho (up, down): 6.277E-04 4.925E-04 total cpu time spent up to now is 26342.4 secs total energy = -4875.92827546 Ry Harris-Foulkes estimate = -4875.92827598 Ry estimated scf accuracy < 0.00000942 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 1.0 negative rho (up, down): 6.276E-04 4.925E-04 total cpu time spent up to now is 26349.6 secs total energy = -4875.92827550 Ry Harris-Foulkes estimate = -4875.92827622 Ry estimated scf accuracy < 0.00002061 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 1.0 negative rho (up, down): 6.275E-04 4.926E-04 total cpu time spent up to now is 26356.7 secs total energy = -4875.92827572 Ry Harris-Foulkes estimate = -4875.92827616 Ry estimated scf accuracy < 0.00000794 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.274E-04 4.926E-04 total cpu time spent up to now is 26363.8 secs total energy = -4875.92827588 Ry Harris-Foulkes estimate = -4875.92827603 Ry estimated scf accuracy < 0.00000205 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.16E-10, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.925E-04 total cpu time spent up to now is 26371.0 secs total energy = -4875.92827593 Ry Harris-Foulkes estimate = -4875.92827603 Ry estimated scf accuracy < 0.00000157 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 1.9 negative rho (up, down): 6.273E-04 4.925E-04 total cpu time spent up to now is 26378.9 secs total energy = -4875.92827593 Ry Harris-Foulkes estimate = -4875.92827603 Ry estimated scf accuracy < 0.00000175 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.924E-04 total cpu time spent up to now is 26386.0 secs total energy = -4875.92827597 Ry Harris-Foulkes estimate = -4875.92827600 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.923E-04 total cpu time spent up to now is 26393.2 secs total energy = -4875.92827591 Ry Harris-Foulkes estimate = -4875.92827605 Ry estimated scf accuracy < 0.00001333 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.923E-04 total cpu time spent up to now is 26400.4 secs total energy = -4875.92827595 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000419 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.923E-04 total cpu time spent up to now is 26407.6 secs total energy = -4875.92827596 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000173 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 1.2 negative rho (up, down): 6.272E-04 4.923E-04 total cpu time spent up to now is 26414.9 secs total energy = -4875.92827599 Ry Harris-Foulkes estimate = -4875.92827600 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 1.8 negative rho (up, down): 6.272E-04 4.922E-04 total cpu time spent up to now is 26422.8 secs total energy = -4875.92827600 Ry Harris-Foulkes estimate = -4875.92827600 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.922E-04 total cpu time spent up to now is 26430.0 secs total energy = -4875.92827600 Ry Harris-Foulkes estimate = -4875.92827601 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.922E-04 total cpu time spent up to now is 26437.3 secs total energy = -4875.92827600 Ry Harris-Foulkes estimate = -4875.92827600 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.922E-04 total cpu time spent up to now is 26444.5 secs total energy = -4875.92827601 Ry Harris-Foulkes estimate = -4875.92827601 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.921E-04 total cpu time spent up to now is 26451.6 secs total energy = -4875.92827601 Ry Harris-Foulkes estimate = -4875.92827601 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.921E-04 total cpu time spent up to now is 26458.7 secs total energy = -4875.92827601 Ry Harris-Foulkes estimate = -4875.92827601 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.921E-04 total cpu time spent up to now is 26465.9 secs total energy = -4875.92827601 Ry Harris-Foulkes estimate = -4875.92827601 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.921E-04 total cpu time spent up to now is 26473.1 secs total energy = -4875.92827601 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000223 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.921E-04 total cpu time spent up to now is 26480.2 secs total energy = -4875.92827601 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26487.3 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26494.5 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26501.8 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26509.0 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26516.1 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 7.7E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.31E-13, avg # of iterations = 2.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26524.0 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26531.2 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26538.3 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26545.5 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26552.7 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26559.8 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26566.9 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 total cpu time spent up to now is 26574.0 secs total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.921E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7159 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6517 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6551 constr: 0.0000 atom: 5 charge: 7.3422 magn: 0.6159 constr: 0.0000 atom: 6 charge: 7.3420 magn: 0.6222 constr: 0.0000 atom: 7 charge: 7.3324 magn: 0.6099 constr: 0.0000 atom: 8 charge: 7.3317 magn: 0.6221 constr: 0.0000 atom: 9 charge: 7.2913 magn: 0.6383 constr: 0.0000 atom: 10 charge: 7.3027 magn: 0.6354 constr: 0.0000 atom: 11 charge: 7.0492 magn: 0.6761 constr: 0.0000 atom: 12 charge: 7.2222 magn: 0.5737 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 14 charge: 7.3482 magn: 0.7169 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6513 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6454 constr: 0.0000 atom: 17 charge: 7.3420 magn: 0.6194 constr: 0.0000 atom: 18 charge: 7.3420 magn: 0.6093 constr: 0.0000 atom: 19 charge: 7.3355 magn: 0.6123 constr: 0.0000 atom: 20 charge: 7.3299 magn: 0.6190 constr: 0.0000 atom: 21 charge: 7.3085 magn: 0.6328 constr: 0.0000 atom: 22 charge: 7.2925 magn: 0.6314 constr: 0.0000 atom: 23 charge: 7.2863 magn: 0.7017 constr: 0.0000 atom: 24 charge: 7.2772 magn: 0.6909 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7201 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6516 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6464 constr: 0.0000 atom: 29 charge: 7.3418 magn: 0.6126 constr: 0.0000 atom: 30 charge: 7.3419 magn: 0.6233 constr: 0.0000 atom: 31 charge: 7.3327 magn: 0.6063 constr: 0.0000 atom: 32 charge: 7.3320 magn: 0.6212 constr: 0.0000 atom: 33 charge: 7.2976 magn: 0.6338 constr: 0.0000 atom: 34 charge: 7.3152 magn: 0.6323 constr: 0.0000 atom: 35 charge: 7.2956 magn: 0.6883 constr: 0.0000 atom: 36 charge: 7.3002 magn: 0.6814 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7191 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7184 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6511 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6450 constr: 0.0000 atom: 41 charge: 7.3420 magn: 0.6135 constr: 0.0000 atom: 42 charge: 7.3418 magn: 0.6116 constr: 0.0000 atom: 43 charge: 7.3334 magn: 0.6110 constr: 0.0000 atom: 44 charge: 7.3333 magn: 0.6226 constr: 0.0000 atom: 45 charge: 7.3108 magn: 0.6332 constr: 0.0000 atom: 46 charge: 7.3122 magn: 0.6329 constr: 0.0000 atom: 47 charge: 7.2564 magn: 0.7006 constr: 0.0000 atom: 48 charge: 7.2336 magn: 0.6979 constr: 0.0000 atom: 49 charge: 0.1417 magn: -0.0004 constr: 0.0000 atom: 50 charge: 0.1779 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.0105 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0780 magn: 0.0000 constr: 0.0000 atom: 53 charge: 0.0422 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.8134 magn: -0.0015 constr: 0.0000 total cpu time spent up to now is 26581.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6170 -13.5662 -7.3288 -7.0690 -6.5574 -5.9457 -5.5764 -4.2639 -3.7273 -3.7182 -3.7134 -3.7095 -3.0881 -2.9671 -2.9615 -2.9572 -2.8885 -2.6710 -2.4619 -2.4582 -2.4506 -2.4483 -2.2753 -2.2461 -2.2445 -2.1919 -2.1910 -2.1895 -2.1462 -2.1459 -2.0593 -2.0574 -2.0557 -1.9848 -1.8039 -1.7938 -1.7821 -1.7485 -1.7478 -1.5717 -1.5248 -1.5227 -1.5225 -1.4526 -1.4027 -1.4000 -1.3977 -1.3806 -1.3798 -1.3674 -1.2624 -1.2588 -1.2516 -1.2455 -1.2332 -1.2286 -1.0589 -0.9630 -0.9605 -0.9585 -0.9565 -0.9529 -0.9519 -0.9500 -0.9478 -0.8202 -0.8169 -0.8146 -0.8098 -0.8085 -0.8033 -0.8013 -0.7961 -0.7937 -0.7876 -0.7309 -0.7289 -0.7275 -0.7264 -0.7079 -0.7054 -0.7008 -0.6768 -0.6142 -0.6139 -0.6128 -0.6107 -0.6100 -0.5273 -0.4392 -0.4348 -0.4340 -0.4178 -0.3787 -0.3772 -0.3751 -0.3732 -0.2465 -0.2431 -0.2414 -0.2361 -0.2070 -0.1877 -0.1776 -0.1712 -0.1687 -0.0972 -0.0885 -0.0859 -0.0849 -0.0838 -0.0767 -0.0758 -0.0738 -0.0074 -0.0041 0.0023 0.0119 0.0226 0.0398 0.0468 0.0503 0.0555 0.1309 0.1409 0.1487 0.1515 0.1573 0.1630 0.1730 0.1968 0.2985 0.3003 0.3038 0.3237 0.3447 0.3454 0.4865 0.4949 0.4980 0.5122 0.5330 0.5701 0.5960 0.5972 0.5979 0.5982 0.5985 0.6087 0.6605 0.6651 0.6699 0.6850 0.6872 0.6909 0.6930 0.7012 0.7191 0.7724 0.7749 0.7922 0.8167 0.8198 0.8281 0.8556 0.8752 0.8755 0.8783 0.8858 0.9055 0.9104 0.9128 0.9138 0.9184 0.9484 0.9555 0.9802 0.9813 0.9906 1.0010 1.0066 1.0081 1.0161 1.0178 1.0683 1.0865 1.0873 1.0921 1.1175 1.1193 1.1261 1.1278 1.1382 1.1665 1.1709 1.1737 1.1803 1.2282 1.2725 1.2787 1.2875 1.3240 1.3289 1.3378 1.3445 1.3473 1.3491 1.3513 1.3542 1.3564 1.3604 1.4524 1.5014 1.5070 1.5087 1.5230 1.5397 1.5420 1.5451 1.5630 1.6057 1.6142 1.6546 1.6573 1.6805 1.6869 1.6902 1.6927 1.7043 1.7078 1.7093 1.7483 1.7497 1.7645 1.7754 1.7785 1.8357 1.8407 1.8463 1.8565 1.8593 1.8654 1.8658 1.8686 1.8739 1.8756 1.8929 1.9648 1.9654 1.9762 1.9814 1.9834 1.9891 1.9935 1.9952 2.0162 2.0168 2.0637 2.2424 2.2534 2.5881 2.5932 2.6008 2.6356 2.6456 2.6628 2.6690 2.7465 3.2080 3.2308 3.2361 3.2469 3.3182 3.3805 3.3950 3.4074 3.4109 3.7154 3.7242 3.7412 3.9257 4.3365 5.0427 5.2844 5.2931 5.2967 5.3176 5.3593 5.5878 6.0082 6.5237 6.5572 6.6741 6.8387 6.8469 6.9268 6.9785 6.9813 6.9818 7.0840 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6170 -13.5664 -7.3308 -7.0671 -6.2090 -5.9248 -5.2567 -5.1771 -4.3073 -3.9606 -3.4705 -3.4625 -3.1513 -2.9364 -2.8407 -2.8314 -2.8241 -2.7333 -2.5814 -2.5711 -2.5344 -2.4963 -2.2872 -2.2747 -2.2286 -2.1498 -2.1251 -2.0667 -2.0630 -1.9637 -1.9429 -1.9324 -1.9165 -1.8824 -1.7380 -1.6878 -1.6672 -1.6445 -1.6342 -1.6097 -1.5943 -1.5870 -1.5720 -1.4846 -1.4587 -1.3959 -1.3603 -1.3571 -1.3523 -1.3507 -1.3386 -1.3140 -1.2976 -1.2586 -1.2530 -1.2380 -1.2054 -1.1997 -1.1768 -1.1607 -1.1574 -1.1455 -1.0941 -1.0796 -1.0671 -0.9919 -0.9106 -0.9026 -0.8350 -0.8296 -0.7939 -0.7820 -0.7785 -0.7742 -0.7709 -0.7656 -0.7607 -0.7526 -0.7078 -0.6245 -0.5934 -0.5679 -0.5542 -0.5429 -0.5188 -0.5019 -0.4761 -0.4731 -0.4174 -0.4103 -0.3822 -0.3774 -0.3766 -0.3747 -0.3505 -0.3459 -0.3246 -0.3116 -0.2724 -0.2371 -0.2303 -0.1698 -0.1234 -0.1192 -0.1035 -0.1015 -0.0952 -0.0876 -0.0742 -0.0719 -0.0647 -0.0551 -0.0254 -0.0065 0.0320 0.0421 0.0509 0.0728 0.0753 0.1008 0.1117 0.1243 0.1303 0.1365 0.1392 0.1445 0.1766 0.1875 0.2366 0.2504 0.2627 0.2677 0.2726 0.2819 0.2951 0.2973 0.3212 0.3265 0.3497 0.4369 0.4408 0.4628 0.4681 0.4897 0.4928 0.4956 0.5028 0.5100 0.5173 0.5342 0.5414 0.5477 0.5776 0.5801 0.6414 0.6996 0.7055 0.7226 0.7270 0.7331 0.7452 0.7562 0.7605 0.7639 0.7647 0.7761 0.7882 0.8099 0.8888 0.9029 0.9087 0.9104 0.9457 0.9568 0.9663 0.9737 1.0270 1.0363 1.0377 1.0488 1.0648 1.0821 1.1060 1.1255 1.1311 1.1520 1.1617 1.1700 1.2154 1.2286 1.2496 1.2593 1.2643 1.2770 1.2893 1.2926 1.3032 1.3162 1.3222 1.3265 1.3428 1.3598 1.3792 1.3890 1.3906 1.3995 1.4042 1.4119 1.4254 1.4790 1.4871 1.4974 1.5049 1.5130 1.5172 1.5241 1.5285 1.5597 1.5748 1.5773 1.6055 1.6080 1.6112 1.6172 1.6520 1.6723 1.6778 1.6836 1.6849 1.6880 1.7025 1.7066 1.7140 1.7243 1.7306 1.7363 1.7458 1.7638 1.7705 1.7889 1.7917 1.7972 1.7997 1.8040 1.8137 1.8304 1.8336 1.8687 1.8716 1.8781 1.8798 1.8960 1.9136 1.9655 1.9888 1.9959 2.0172 2.0277 2.0884 2.2679 2.2738 2.3148 2.3204 2.4681 2.4735 2.5156 2.5482 2.5554 2.7310 2.9461 3.4982 3.5470 3.7017 3.7285 3.7675 3.8416 4.0312 4.1682 4.7208 4.7995 4.9467 5.0768 5.0818 5.1121 5.2788 5.3406 5.4224 5.6366 5.7686 6.1651 6.1994 6.3588 6.6436 6.7979 6.8611 6.9429 7.0160 7.1097 7.2782 7.3413 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6169 -13.5671 -7.3323 -7.0682 -5.9440 -5.8257 -4.9411 -4.8699 -4.8635 -4.0579 -4.0408 -3.9955 -3.6917 -3.3660 -3.0665 -2.9623 -2.7420 -2.5837 -2.3714 -2.3079 -2.3005 -2.0636 -2.0432 -2.0421 -2.0354 -1.9923 -1.9616 -1.9410 -1.9019 -1.8944 -1.8722 -1.8618 -1.8287 -1.7906 -1.6516 -1.6477 -1.6230 -1.6134 -1.5871 -1.5848 -1.5628 -1.5102 -1.4963 -1.4884 -1.4756 -1.4732 -1.4488 -1.4360 -1.4169 -1.4140 -1.4017 -1.3827 -1.3544 -1.3525 -1.3492 -1.3411 -1.2979 -1.2669 -1.2604 -1.2421 -1.1893 -1.1875 -1.0547 -1.0539 -1.0233 -1.0194 -1.0010 -0.9324 -0.9278 -0.8919 -0.8780 -0.8713 -0.8205 -0.8075 -0.8061 -0.7787 -0.7461 -0.7374 -0.6290 -0.6026 -0.5880 -0.5829 -0.5803 -0.5754 -0.5618 -0.5320 -0.5000 -0.4827 -0.4750 -0.4726 -0.4661 -0.4132 -0.3945 -0.3937 -0.2938 -0.2625 -0.2588 -0.2020 -0.1794 -0.1698 -0.1600 -0.1288 -0.1221 -0.1185 -0.1008 -0.0922 -0.0832 -0.0610 -0.0497 -0.0276 -0.0268 -0.0223 -0.0194 -0.0154 0.0669 0.0699 0.0783 0.0823 0.1140 0.1257 0.1334 0.1392 0.1516 0.1551 0.1614 0.1815 0.1871 0.1921 0.2068 0.2235 0.2451 0.2534 0.2558 0.2737 0.2815 0.2981 0.3123 0.3153 0.3262 0.3425 0.4006 0.4353 0.4409 0.4565 0.4644 0.4835 0.4879 0.5127 0.5313 0.5455 0.5545 0.5553 0.5605 0.5672 0.5727 0.5878 0.5984 0.6469 0.6999 0.7117 0.7534 0.7579 0.7619 0.7758 0.7870 0.7941 0.7999 0.8025 0.8083 0.8159 0.8189 0.8606 0.8897 0.9016 0.9132 0.9258 0.9622 0.9790 0.9814 0.9849 0.9933 1.0603 1.0695 1.0784 1.0823 1.0882 1.1182 1.1488 1.1563 1.1594 1.1979 1.2061 1.2109 1.2143 1.2224 1.2239 1.2302 1.2330 1.2637 1.2783 1.2816 1.3220 1.3297 1.3803 1.3851 1.3890 1.3967 1.4070 1.4109 1.4395 1.4510 1.4584 1.4620 1.4650 1.4772 1.4931 1.4988 1.5110 1.5184 1.5343 1.5666 1.5900 1.6158 1.6282 1.6424 1.6476 1.6913 1.7133 1.7169 1.7320 1.7395 1.7517 1.7528 1.7567 1.7734 1.7822 1.7840 1.7901 1.7953 1.8014 1.8174 1.8387 1.8542 1.8549 1.8630 1.8670 1.8722 1.8761 1.8814 1.8863 1.8897 1.8939 1.8988 1.9069 1.9089 1.9375 1.9724 1.9805 1.9862 2.0391 2.4670 2.5364 2.5818 2.5837 2.6958 3.0366 3.2475 3.2638 3.6867 3.6919 3.8943 4.0054 4.0169 4.0253 4.2751 4.3019 4.3721 4.3877 4.4087 4.5663 4.5760 4.6269 5.3084 5.4479 5.6126 5.6167 5.6410 5.6585 5.7396 6.0182 6.0548 6.0573 6.2323 6.4833 6.5258 6.5612 6.6239 6.7109 6.9124 6.9335 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6169 -13.5671 -7.3305 -7.0694 -6.2072 -5.9123 -5.2587 -5.1789 -4.3111 -3.9637 -3.4681 -3.4622 -3.1648 -2.9162 -2.8430 -2.8294 -2.8224 -2.7400 -2.5810 -2.5709 -2.5349 -2.4894 -2.2866 -2.2757 -2.2268 -2.1482 -2.1294 -2.0703 -2.0646 -1.9648 -1.9414 -1.9320 -1.9185 -1.8757 -1.7355 -1.6881 -1.6669 -1.6447 -1.6340 -1.6088 -1.6001 -1.5877 -1.5719 -1.4839 -1.4619 -1.3963 -1.3603 -1.3560 -1.3539 -1.3517 -1.3353 -1.3144 -1.2971 -1.2595 -1.2532 -1.2401 -1.2074 -1.1962 -1.1782 -1.1628 -1.1569 -1.1459 -1.0955 -1.0798 -1.0672 -0.9922 -0.9100 -0.9028 -0.8352 -0.8311 -0.7911 -0.7841 -0.7808 -0.7777 -0.7691 -0.7648 -0.7588 -0.7520 -0.7086 -0.6219 -0.5931 -0.5652 -0.5515 -0.5452 -0.5197 -0.5018 -0.4772 -0.4718 -0.4168 -0.4114 -0.3829 -0.3788 -0.3768 -0.3698 -0.3507 -0.3459 -0.3233 -0.3137 -0.2734 -0.2374 -0.2297 -0.1686 -0.1220 -0.1209 -0.1034 -0.0985 -0.0966 -0.0889 -0.0762 -0.0739 -0.0639 -0.0569 -0.0208 -0.0080 0.0281 0.0408 0.0515 0.0736 0.0764 0.0972 0.1154 0.1242 0.1333 0.1364 0.1381 0.1442 0.1772 0.1853 0.2320 0.2511 0.2611 0.2669 0.2719 0.2818 0.2953 0.2973 0.3160 0.3320 0.3504 0.4356 0.4415 0.4638 0.4686 0.4870 0.4917 0.4988 0.5031 0.5073 0.5149 0.5336 0.5426 0.5443 0.5787 0.5833 0.6424 0.7005 0.7111 0.7218 0.7262 0.7316 0.7501 0.7535 0.7607 0.7637 0.7656 0.7748 0.7868 0.8082 0.8875 0.9028 0.9073 0.9113 0.9462 0.9525 0.9651 0.9798 1.0273 1.0361 1.0399 1.0488 1.0660 1.0817 1.1063 1.1281 1.1311 1.1445 1.1635 1.1725 1.2163 1.2302 1.2485 1.2579 1.2655 1.2754 1.2908 1.2950 1.3025 1.3145 1.3229 1.3273 1.3389 1.3580 1.3789 1.3905 1.3912 1.3998 1.4042 1.4121 1.4250 1.4786 1.4867 1.4957 1.5043 1.5112 1.5183 1.5231 1.5295 1.5592 1.5780 1.5820 1.6052 1.6088 1.6101 1.6150 1.6517 1.6716 1.6764 1.6836 1.6858 1.6880 1.7025 1.7060 1.7141 1.7235 1.7306 1.7368 1.7484 1.7625 1.7723 1.7876 1.7903 1.7975 1.7993 1.8037 1.8139 1.8267 1.8336 1.8688 1.8749 1.8788 1.8795 1.8946 1.9139 1.9654 1.9884 1.9967 2.0198 2.0283 2.0884 2.2670 2.2757 2.3141 2.3200 2.4653 2.4748 2.5023 2.5535 2.5639 2.7262 2.9494 3.5076 3.5344 3.7045 3.7248 3.7673 3.8209 4.0251 4.1809 4.7343 4.7829 4.9566 5.0731 5.0830 5.1141 5.2067 5.3561 5.4494 5.6003 5.7774 6.1517 6.1899 6.3465 6.6459 6.8263 6.8630 6.9048 7.0332 7.1406 7.2919 7.3393 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6168 -13.5671 -7.3322 -7.0682 -5.9417 -5.8284 -4.9433 -4.8670 -4.8645 -4.0491 -4.0446 -3.9966 -3.6959 -3.3698 -3.0513 -2.9637 -2.7594 -2.5781 -2.3696 -2.3103 -2.2971 -2.0642 -2.0430 -2.0422 -2.0353 -1.9906 -1.9639 -1.9409 -1.9015 -1.8943 -1.8753 -1.8578 -1.8288 -1.7906 -1.6515 -1.6481 -1.6203 -1.6163 -1.5861 -1.5855 -1.5621 -1.5085 -1.4946 -1.4894 -1.4759 -1.4737 -1.4502 -1.4367 -1.4156 -1.4130 -1.4017 -1.3840 -1.3548 -1.3527 -1.3485 -1.3411 -1.2977 -1.2672 -1.2603 -1.2412 -1.1908 -1.1866 -1.0565 -1.0523 -1.0239 -1.0187 -1.0009 -0.9322 -0.9280 -0.8916 -0.8771 -0.8720 -0.8226 -0.8071 -0.8036 -0.7786 -0.7435 -0.7378 -0.6308 -0.6018 -0.5849 -0.5838 -0.5823 -0.5748 -0.5614 -0.5391 -0.4995 -0.4862 -0.4758 -0.4735 -0.4683 -0.4125 -0.3949 -0.3937 -0.2895 -0.2640 -0.2587 -0.2031 -0.1836 -0.1688 -0.1597 -0.1270 -0.1219 -0.1164 -0.1014 -0.0939 -0.0834 -0.0629 -0.0490 -0.0289 -0.0260 -0.0199 -0.0184 -0.0146 0.0663 0.0685 0.0787 0.0930 0.1128 0.1265 0.1342 0.1367 0.1443 0.1535 0.1572 0.1814 0.1863 0.1918 0.2097 0.2228 0.2450 0.2525 0.2535 0.2735 0.2833 0.3060 0.3137 0.3188 0.3262 0.3416 0.3992 0.4312 0.4415 0.4556 0.4619 0.4862 0.4906 0.5181 0.5328 0.5475 0.5554 0.5559 0.5612 0.5653 0.5734 0.5882 0.5926 0.6435 0.7010 0.7116 0.7551 0.7579 0.7653 0.7744 0.7853 0.7947 0.7982 0.8060 0.8116 0.8153 0.8232 0.8593 0.8905 0.8977 0.9180 0.9253 0.9655 0.9783 0.9829 0.9846 0.9936 1.0616 1.0665 1.0785 1.0809 1.0869 1.1171 1.1492 1.1561 1.1610 1.1930 1.2041 1.2084 1.2102 1.2224 1.2298 1.2321 1.2334 1.2613 1.2747 1.2800 1.3232 1.3278 1.3798 1.3827 1.3969 1.4031 1.4071 1.4111 1.4385 1.4540 1.4585 1.4622 1.4665 1.4724 1.4927 1.4994 1.5121 1.5173 1.5292 1.5658 1.5893 1.6197 1.6284 1.6449 1.6488 1.6916 1.7125 1.7145 1.7274 1.7389 1.7515 1.7532 1.7583 1.7751 1.7814 1.7836 1.7877 1.7967 1.8000 1.8141 1.8384 1.8540 1.8549 1.8644 1.8683 1.8714 1.8748 1.8814 1.8874 1.8906 1.8931 1.9005 1.9060 1.9097 1.9382 1.9726 1.9773 1.9861 2.0371 2.4619 2.5431 2.5792 2.5832 2.7013 3.0229 3.2450 3.2618 3.6880 3.6918 3.8921 4.0088 4.0242 4.0583 4.2728 4.2935 4.3632 4.4068 4.4236 4.5468 4.5693 4.5884 5.3093 5.5094 5.6075 5.6253 5.6377 5.6593 5.7791 6.0104 6.0543 6.0698 6.1843 6.4138 6.5397 6.5650 6.6068 6.7149 6.9281 6.9333 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6075 -13.5618 -7.3245 -7.0626 -6.6078 -5.9508 -5.6201 -4.2968 -3.7333 -3.7271 -3.7224 -3.7184 -3.0480 -2.9459 -2.9404 -2.9361 -2.8447 -2.5701 -2.1213 -2.1210 -2.1032 -2.1018 -2.0000 -1.9514 -1.9488 -1.9474 -1.9359 -1.9347 -1.9213 -1.8944 -1.8896 -1.8792 -1.8783 -1.8394 -1.4144 -1.3967 -1.2643 -1.2373 -1.2094 -1.2023 -1.1997 -1.1890 -1.1889 -1.0882 -1.0875 -1.0836 -1.0361 -0.8938 -0.8922 -0.8888 -0.8841 -0.8638 -0.8156 -0.8146 -0.7931 -0.7433 -0.6101 -0.5809 -0.5794 -0.5645 -0.5325 -0.4596 -0.3673 -0.3654 -0.3629 -0.3587 -0.2821 -0.2780 -0.2710 -0.2665 -0.2552 -0.2528 -0.2466 -0.2432 -0.2353 -0.2287 -0.1851 -0.1807 -0.1712 -0.1485 -0.1311 -0.1304 -0.1285 -0.1121 -0.0625 -0.0625 -0.0622 -0.0609 0.0687 0.0727 0.0754 0.0855 0.1022 0.1051 0.1073 0.1103 0.1117 0.2795 0.2817 0.3061 0.3079 0.3623 0.3770 0.3827 0.3877 0.4384 0.4461 0.4601 0.4611 0.4879 0.4967 0.4979 0.5017 0.5084 0.5952 0.6007 0.6062 0.6074 0.6153 0.6215 0.6886 0.7113 0.7155 0.7186 0.7230 0.7232 0.7272 0.7756 0.7775 0.7862 0.8069 0.9039 0.9139 0.9210 0.9378 0.9411 0.9430 0.9509 0.9618 1.0524 1.0551 1.1267 1.1879 1.2393 1.2522 1.2603 1.2860 1.2921 1.3124 1.3130 1.3132 1.3142 1.3197 1.3334 1.3507 1.3560 1.3633 1.3769 1.3781 1.3936 1.3968 1.4128 1.4454 1.4773 1.4782 1.4803 1.4840 1.4951 1.4966 1.5123 1.5491 1.5497 1.5666 1.5939 1.6009 1.6024 1.6169 1.6183 1.6215 1.6250 1.6572 1.6739 1.6763 1.6793 1.7136 1.7200 1.7218 1.7322 1.7420 1.7515 1.7623 1.7720 1.7779 1.8046 1.8166 1.8200 1.8219 1.8255 1.8802 1.8842 1.9219 1.9316 1.9378 1.9595 1.9656 2.0276 2.0515 2.0577 2.0776 2.0809 2.0880 2.0895 2.0913 2.0949 2.1016 2.1019 2.1247 2.1645 2.1681 2.1753 2.2237 2.2552 2.2923 2.3698 2.4107 2.4125 2.4358 2.4590 2.4645 2.4687 2.4799 2.4857 2.4890 2.4942 2.4980 2.5041 2.5090 2.5220 2.5246 2.5490 2.5509 2.5975 2.6184 2.6187 2.6234 2.6273 2.6278 2.6318 2.7256 2.7460 2.7463 2.7517 2.7677 2.7692 2.7788 2.7830 2.7846 2.7923 2.9152 2.9455 2.9616 2.9830 3.0762 3.0899 3.1591 3.1699 3.1743 3.1968 3.3995 3.6396 3.6472 3.6516 3.7082 3.8759 3.8791 3.8797 3.8929 4.1475 4.1550 4.1707 4.2692 4.3821 5.0493 5.3176 5.3194 5.5285 5.5613 5.6077 5.8077 6.0093 6.5068 6.6615 6.7640 6.9238 6.9291 7.0213 7.0580 7.1372 7.1790 7.1792 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6075 -13.5620 -7.3266 -7.0604 -6.2576 -5.9272 -5.3022 -5.2213 -4.3407 -3.9870 -3.4620 -3.4554 -3.1394 -2.8703 -2.7639 -2.7500 -2.7493 -2.6517 -2.4615 -2.3614 -2.3546 -2.3293 -1.9676 -1.9635 -1.9426 -1.9169 -1.8967 -1.7976 -1.7458 -1.7029 -1.6984 -1.6924 -1.5452 -1.5275 -1.3733 -1.2535 -1.2494 -1.2377 -1.2332 -1.2120 -1.1248 -1.1001 -1.0931 -1.0904 -1.0749 -1.0696 -1.0241 -0.9012 -0.8888 -0.8376 -0.8251 -0.8161 -0.7991 -0.7964 -0.7855 -0.7795 -0.7756 -0.7292 -0.7258 -0.7102 -0.6961 -0.6857 -0.6262 -0.5647 -0.5169 -0.4945 -0.4030 -0.3776 -0.3664 -0.3617 -0.3432 -0.3051 -0.3021 -0.2818 -0.2676 -0.2563 -0.2468 -0.2446 -0.2144 -0.1439 -0.0359 -0.0129 -0.0112 0.0175 0.0256 0.0288 0.0445 0.0580 0.0996 0.1088 0.1138 0.1295 0.1431 0.1476 0.1513 0.1581 0.2450 0.2494 0.2777 0.3046 0.4001 0.4170 0.4256 0.4384 0.4436 0.4509 0.4672 0.4694 0.4901 0.4956 0.4977 0.5015 0.5387 0.5694 0.5995 0.6112 0.6163 0.6196 0.6622 0.6713 0.7012 0.7037 0.7077 0.7137 0.7492 0.7670 0.7749 0.7793 0.7917 0.8085 0.8856 0.9039 0.9100 0.9261 0.9356 0.9504 0.9595 0.9823 1.0483 1.0572 1.0626 1.0936 1.1050 1.1091 1.1172 1.1222 1.1376 1.1408 1.1552 1.1641 1.1707 1.2025 1.2094 1.2201 1.2337 1.3030 1.3099 1.3196 1.3245 1.3329 1.3531 1.3751 1.3785 1.3843 1.3898 1.4016 1.4685 1.4754 1.4806 1.5017 1.5156 1.5218 1.5389 1.5442 1.5759 1.5886 1.6167 1.6603 1.6717 1.6751 1.6819 1.7002 1.7176 1.7550 1.7708 1.7725 1.7919 1.8056 1.8141 1.8339 1.8405 1.8690 1.8923 1.9213 1.9286 1.9579 1.9653 1.9664 1.9740 2.0010 2.0241 2.0276 2.0316 2.0658 2.0705 2.0917 2.0959 2.1071 2.1347 2.1391 2.1549 2.1566 2.1621 2.1715 2.1761 2.1815 2.1968 2.2167 2.2594 2.2670 2.3077 2.3103 2.3182 2.3211 2.3359 2.3527 2.3581 2.3644 2.3718 2.3807 2.3868 2.3938 2.4020 2.4087 2.4224 2.4415 2.4697 2.4765 2.4873 2.5114 2.5280 2.5346 2.5386 2.5460 2.5514 2.5637 2.5683 2.5926 2.5967 2.6302 2.6349 2.6372 2.6539 2.6975 2.7475 2.7772 2.7841 2.8241 2.8769 2.8830 2.8955 2.9066 2.9105 3.0055 3.0210 3.0268 3.0737 3.1180 3.2356 3.4106 3.7701 3.8299 3.9388 4.0776 4.0919 4.1214 4.2992 4.5469 4.9290 5.0161 5.0338 5.3246 5.4026 5.4141 5.4363 5.5231 5.5778 5.8034 6.0014 6.2257 6.3030 6.3624 6.8214 6.8732 6.9046 7.0175 7.1263 7.2179 7.3434 7.3893 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6073 -13.5627 -7.3281 -7.0615 -5.9589 -5.8583 -4.9823 -4.9080 -4.9023 -4.0744 -4.0586 -4.0060 -3.7039 -3.3156 -3.0133 -2.9129 -2.6337 -2.4153 -2.2463 -2.1376 -2.1294 -1.7447 -1.7276 -1.7209 -1.7126 -1.7021 -1.6587 -1.6431 -1.6402 -1.6119 -1.6037 -1.5546 -1.5275 -1.4978 -1.2368 -1.2333 -1.2288 -1.2186 -1.2000 -1.1986 -1.1156 -1.1045 -1.0741 -1.0512 -1.0401 -1.0340 -1.0175 -1.0053 -0.9811 -0.9747 -0.9654 -0.9379 -0.8713 -0.8704 -0.8420 -0.8188 -0.8049 -0.7808 -0.7735 -0.7107 -0.6636 -0.6599 -0.6519 -0.6183 -0.6141 -0.5982 -0.5565 -0.5320 -0.4743 -0.4620 -0.3508 -0.3452 -0.3261 -0.3059 -0.3005 -0.2650 -0.2568 -0.2533 -0.2027 -0.1763 -0.1478 -0.1082 -0.1062 -0.0914 -0.0380 -0.0338 0.0428 0.0441 0.1073 0.1121 0.1352 0.1396 0.1821 0.1823 0.2634 0.3037 0.3295 0.3369 0.3413 0.3638 0.3721 0.3753 0.3961 0.3974 0.4162 0.4788 0.4832 0.4872 0.4922 0.5019 0.5128 0.5170 0.5199 0.5249 0.5702 0.5798 0.6180 0.6912 0.7161 0.7170 0.7399 0.7495 0.7694 0.7864 0.7915 0.7973 0.7995 0.8082 0.8282 0.8430 0.8860 0.8938 0.9111 0.9274 0.9315 0.9369 0.9510 0.9532 0.9552 0.9850 0.9978 1.0506 1.0747 1.0909 1.0935 1.1028 1.1114 1.1146 1.1242 1.1311 1.1334 1.1593 1.1643 1.2001 1.2133 1.2206 1.2244 1.2571 1.3335 1.3490 1.3784 1.3792 1.4056 1.4169 1.4225 1.4256 1.4332 1.4383 1.4532 1.4732 1.4750 1.5269 1.5394 1.5504 1.5556 1.5686 1.5878 1.6190 1.6261 1.6285 1.6315 1.6843 1.6913 1.6956 1.7002 1.7186 1.7210 1.7885 1.8293 1.8315 1.8411 1.8446 1.8601 1.8770 1.8821 1.8877 1.8983 1.9060 1.9172 1.9364 1.9441 1.9807 2.0037 2.0207 2.0228 2.0539 2.0650 2.0691 2.0971 2.1156 2.1218 2.1241 2.1322 2.1353 2.1548 2.1648 2.1745 2.1816 2.2022 2.2078 2.2254 2.2608 2.2735 2.2890 2.3383 2.3525 2.3694 2.3953 2.4182 2.4420 2.4483 2.4550 2.4678 2.4752 2.4823 2.4975 2.5003 2.5029 2.5052 2.5140 2.5375 2.5840 2.5874 2.5955 2.6056 2.6140 2.6220 2.6270 2.6360 2.6378 2.6468 2.6574 2.6641 2.6766 2.6802 2.7009 2.7094 2.7512 2.7611 2.7749 2.9859 3.0048 3.1168 3.1225 3.1284 3.4086 3.6896 3.7067 4.1394 4.1484 4.1872 4.2988 4.4017 4.4170 4.5581 4.6205 4.6299 4.6456 4.6556 4.8166 4.8344 4.8505 5.3801 5.5828 5.7743 5.8516 5.8797 5.8892 5.9429 6.1153 6.3123 6.3243 6.3337 6.5337 6.6418 6.7020 6.7706 6.8127 7.0954 7.1304 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6074 -13.5627 -7.3262 -7.0628 -6.2561 -5.9135 -5.3042 -5.2234 -4.3447 -3.9903 -3.4600 -3.4546 -3.1532 -2.8481 -2.7656 -2.7493 -2.7476 -2.6612 -2.4572 -2.3615 -2.3549 -2.3249 -1.9673 -1.9645 -1.9410 -1.9207 -1.9015 -1.7998 -1.7444 -1.7015 -1.6985 -1.6862 -1.5449 -1.5286 -1.3711 -1.2520 -1.2490 -1.2397 -1.2347 -1.2171 -1.1248 -1.1013 -1.0938 -1.0906 -1.0745 -1.0682 -1.0249 -0.9008 -0.8902 -0.8390 -0.8267 -0.8123 -0.8001 -0.7962 -0.7860 -0.7772 -0.7755 -0.7325 -0.7244 -0.7137 -0.6963 -0.6886 -0.6306 -0.5587 -0.5179 -0.4931 -0.4028 -0.3751 -0.3684 -0.3629 -0.3449 -0.3049 -0.2999 -0.2834 -0.2659 -0.2568 -0.2487 -0.2422 -0.2140 -0.1434 -0.0347 -0.0165 -0.0085 0.0176 0.0262 0.0274 0.0440 0.0584 0.0999 0.1091 0.1134 0.1295 0.1435 0.1478 0.1512 0.1578 0.2457 0.2490 0.2774 0.3054 0.4019 0.4169 0.4275 0.4358 0.4456 0.4493 0.4645 0.4732 0.4900 0.4919 0.4987 0.5009 0.5429 0.5679 0.6007 0.6124 0.6157 0.6200 0.6601 0.6715 0.7014 0.7032 0.7069 0.7141 0.7492 0.7646 0.7698 0.7849 0.7913 0.8054 0.8838 0.9041 0.9099 0.9229 0.9368 0.9483 0.9633 0.9824 1.0508 1.0561 1.0623 1.0877 1.1037 1.1114 1.1156 1.1181 1.1432 1.1453 1.1531 1.1625 1.1678 1.2023 1.2134 1.2255 1.2322 1.3050 1.3091 1.3241 1.3261 1.3270 1.3526 1.3739 1.3767 1.3781 1.3922 1.4027 1.4659 1.4719 1.4844 1.5020 1.5148 1.5219 1.5374 1.5442 1.5802 1.5892 1.6157 1.6594 1.6713 1.6779 1.6828 1.6961 1.7202 1.7521 1.7708 1.7709 1.7931 1.8070 1.8208 1.8332 1.8393 1.8690 1.8953 1.9178 1.9243 1.9529 1.9657 1.9663 1.9748 2.0003 2.0225 2.0266 2.0366 2.0661 2.0719 2.0915 2.0962 2.1076 2.1344 2.1405 2.1539 2.1552 2.1614 2.1698 2.1754 2.1821 2.2020 2.2163 2.2572 2.2696 2.3082 2.3087 2.3184 2.3208 2.3371 2.3515 2.3564 2.3625 2.3730 2.3773 2.3876 2.3980 2.4011 2.4084 2.4230 2.4421 2.4715 2.4745 2.4881 2.5118 2.5290 2.5325 2.5404 2.5457 2.5514 2.5630 2.5687 2.5926 2.5979 2.6309 2.6339 2.6381 2.6535 2.6975 2.7482 2.7762 2.7851 2.8237 2.8745 2.8855 2.8960 2.9061 2.9079 3.0003 3.0198 3.0260 3.0807 3.1207 3.2294 3.4146 3.7773 3.8172 3.9403 4.0540 4.0962 4.1256 4.2940 4.5535 4.9470 5.0047 5.0308 5.3241 5.3514 5.4111 5.4223 5.5346 5.6242 5.7463 6.0056 6.2202 6.3035 6.3501 6.8280 6.8739 6.9254 6.9847 7.1458 7.2399 7.3523 7.3905 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6073 -13.5627 -7.3280 -7.0615 -5.9562 -5.8614 -4.9846 -4.9059 -4.9025 -4.0658 -4.0624 -4.0071 -3.7081 -3.3195 -2.9975 -2.9145 -2.6515 -2.4101 -2.2435 -2.1398 -2.1263 -1.7465 -1.7280 -1.7196 -1.7130 -1.7021 -1.6586 -1.6418 -1.6400 -1.6149 -1.6016 -1.5537 -1.5275 -1.4978 -1.2360 -1.2344 -1.2283 -1.2183 -1.2013 -1.1973 -1.1129 -1.1067 -1.0721 -1.0506 -1.0395 -1.0333 -1.0169 -1.0054 -0.9819 -0.9757 -0.9656 -0.9389 -0.8721 -0.8700 -0.8430 -0.8205 -0.8046 -0.7807 -0.7728 -0.7109 -0.6642 -0.6608 -0.6537 -0.6215 -0.6146 -0.5918 -0.5481 -0.5328 -0.4740 -0.4658 -0.3519 -0.3493 -0.3256 -0.3047 -0.3021 -0.2637 -0.2585 -0.2445 -0.2028 -0.1751 -0.1443 -0.1095 -0.1045 -0.0940 -0.0464 -0.0428 0.0416 0.0431 0.1054 0.1125 0.1363 0.1394 0.1819 0.1824 0.2697 0.3024 0.3318 0.3341 0.3410 0.3635 0.3721 0.3754 0.3979 0.3984 0.4159 0.4772 0.4834 0.4861 0.4928 0.5020 0.5119 0.5170 0.5204 0.5275 0.5691 0.5794 0.6164 0.6948 0.7152 0.7194 0.7420 0.7540 0.7680 0.7793 0.7846 0.7966 0.7992 0.8098 0.8311 0.8459 0.8873 0.8949 0.9092 0.9280 0.9322 0.9457 0.9531 0.9579 0.9601 0.9808 0.9900 1.0368 1.0762 1.0893 1.0903 1.0997 1.1118 1.1164 1.1288 1.1326 1.1338 1.1645 1.1703 1.1950 1.2146 1.2231 1.2262 1.2535 1.3366 1.3499 1.3757 1.3816 1.4058 1.4156 1.4221 1.4303 1.4333 1.4363 1.4556 1.4736 1.4749 1.5239 1.5324 1.5523 1.5584 1.5676 1.5903 1.6204 1.6244 1.6296 1.6318 1.6833 1.6923 1.6947 1.6986 1.7170 1.7187 1.7827 1.8300 1.8346 1.8388 1.8438 1.8535 1.8820 1.8868 1.8917 1.9012 1.9065 1.9123 1.9352 1.9423 1.9800 2.0043 2.0165 2.0247 2.0583 2.0689 2.0777 2.0951 2.1136 2.1193 2.1261 2.1318 2.1353 2.1446 2.1674 2.1754 2.1816 2.1977 2.2122 2.2268 2.2642 2.2688 2.2877 2.3420 2.3533 2.3696 2.3943 2.4178 2.4421 2.4488 2.4552 2.4697 2.4735 2.4798 2.4962 2.4999 2.5015 2.5038 2.5133 2.5379 2.5831 2.5886 2.5969 2.6037 2.6139 2.6228 2.6281 2.6345 2.6413 2.6436 2.6589 2.6648 2.6762 2.6810 2.6972 2.7098 2.7513 2.7612 2.7697 2.9848 3.0101 3.1148 3.1218 3.1320 3.3971 3.6869 3.7043 4.1402 4.1483 4.1858 4.3397 4.4062 4.4178 4.5585 4.6113 4.6303 4.6513 4.6628 4.7709 4.8360 4.8441 5.3791 5.6438 5.7895 5.8625 5.8737 5.8880 5.9627 6.1256 6.2810 6.3227 6.3255 6.4725 6.6207 6.7097 6.7682 6.7916 7.1220 7.1266 the Fermi energy is 2.4311 ev ! total energy = -4875.92827602 Ry Harris-Foulkes estimate = -4875.92827602 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70542.28554860 Ry hartree contribution = 35810.06915177 Ry xc contribution = -2022.04442013 Ry ewald contribution = 31880.64073342 Ry Dispersion Correction = -2.24656448 Ry smearing contrib. (-TS) = -0.06162801 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.273E-04 4.921E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00001452 0.00039687 0.00779263 atom 2 type 1 force = -0.00037079 -0.00000933 0.00783446 atom 3 type 1 force = -0.00019367 0.00008009 0.00613328 atom 4 type 1 force = 0.00005596 0.00000610 0.00744714 atom 5 type 1 force = -0.00039904 0.00080901 -0.01404124 atom 6 type 1 force = -0.00018808 0.00096023 -0.01400974 atom 7 type 1 force = -0.00069996 -0.00060065 0.00205587 atom 8 type 1 force = 0.00041849 0.00171757 0.00172166 atom 9 type 1 force = -0.00093580 0.00027489 -0.00065256 atom 10 type 1 force = -0.00163584 -0.00015997 -0.00315325 atom 11 type 1 force = 0.00346306 -0.00007464 -0.00230476 atom 12 type 1 force = -0.00202974 -0.00053679 -0.00084979 atom 13 type 1 force = 0.00000008 -0.00032122 0.00784001 atom 14 type 1 force = 0.00027430 -0.00000757 0.00786335 atom 15 type 1 force = -0.00011241 -0.00003659 0.00632359 atom 16 type 1 force = 0.00007559 0.00005346 0.00628433 atom 17 type 1 force = -0.00056887 0.00019020 -0.01365986 atom 18 type 1 force = -0.00066060 0.00162957 -0.01292992 atom 19 type 1 force = 0.00037146 -0.00147898 -0.00128599 atom 20 type 1 force = 0.00167284 -0.00046399 0.00159757 atom 21 type 1 force = 0.00081999 -0.00033429 0.00043049 atom 22 type 1 force = -0.00156959 0.00104695 -0.00240627 atom 23 type 1 force = -0.00117359 0.00058360 -0.00292769 atom 24 type 1 force = -0.00071506 0.00373157 -0.00053588 atom 25 type 1 force = -0.00003422 -0.00022576 0.00777881 atom 26 type 1 force = 0.00039526 0.00000301 0.00776459 atom 27 type 1 force = 0.00015971 0.00012180 0.00621985 atom 28 type 1 force = -0.00001240 0.00007102 0.00628193 atom 29 type 1 force = -0.00008458 0.00175693 -0.01217733 atom 30 type 1 force = 0.00043875 0.00068945 -0.01357050 atom 31 type 1 force = 0.00172467 0.00085012 0.00089757 atom 32 type 1 force = -0.00126849 0.00073058 0.00112731 atom 33 type 1 force = 0.00178724 -0.00231679 -0.00185194 atom 34 type 1 force = 0.00113489 0.00038580 0.00001246 atom 35 type 1 force = -0.00386767 0.00239188 -0.00117564 atom 36 type 1 force = -0.00277744 0.00061760 0.00032687 atom 37 type 1 force = -0.00002568 0.00032603 0.00781970 atom 38 type 1 force = -0.00026615 -0.00003340 0.00777578 atom 39 type 1 force = 0.00005902 -0.00005001 0.00614789 atom 40 type 1 force = -0.00008941 0.00004542 0.00629218 atom 41 type 1 force = 0.00034245 0.00102309 -0.01300418 atom 42 type 1 force = 0.00010241 0.00073128 -0.01232631 atom 43 type 1 force = -0.00013418 -0.00120289 0.00208253 atom 44 type 1 force = -0.00119928 -0.00174216 0.00037699 atom 45 type 1 force = -0.00144912 -0.00363362 0.00013257 atom 46 type 1 force = 0.00175863 0.00518814 -0.00199878 atom 47 type 1 force = 0.00341461 -0.00101481 0.00024245 atom 48 type 1 force = 0.00318943 -0.00268098 0.00513836 atom 49 type 2 force = -0.00070417 -0.00158138 0.00056164 atom 50 type 2 force = 0.00059418 -0.00368045 -0.00061745 atom 51 type 3 force = 0.00156940 -0.00015896 -0.00247200 atom 52 type 3 force = -0.00115174 0.00018785 0.00055328 atom 53 type 3 force = -0.00075366 -0.00174325 -0.00147078 atom 54 type 3 force = 0.00123432 -0.00251166 -0.00143529 Total force = 0.017432 Total SCF correction = 0.000044 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.273E-04 4.921E-04 total stress (Ry/bohr**3) (kbar) P= -29.02 -0.00025556 0.00000070 0.00000068 -37.59 0.10 0.10 0.00000070 -0.00025616 -0.00001158 0.10 -37.68 -1.70 0.00000068 -0.00001158 -0.00008019 0.10 -1.70 -11.80 number of scf cycles = 49 number of bfgs steps = 48 energy old = -4875.9274743428 Ry energy new = -4875.9282760177 Ry CASE: energy _new < energy _old new trust radius = 0.0907738152 bohr new conv_thr = 0.0000000005 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.764642364 3.526542132 5.212953903 Ni 3.516113081 1.762771124 5.209599252 Ni 3.523144878 3.515956065 6.939232474 Ni 1.786935685 1.777485485 6.952682437 Ni 1.707579004 3.577441439 8.594907222 Ni 3.507668007 1.805639225 8.749261698 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.761716617 7.052615977 5.218130705 Ni 3.514216404 5.284234806 5.204302182 Ni 3.516374013 7.068684363 6.942529359 Ni 1.773158075 5.292313206 6.924758257 Ni 1.760789352 7.027296492 8.619809788 Ni 3.537002683 5.272045739 8.614133988 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.270406447 3.520802613 5.205776238 Ni 7.039542281 1.770338012 5.209850424 Ni 7.031439020 3.532002722 6.914573483 Ni 5.258000363 1.771795429 6.933514425 Ni 5.330565048 3.531023395 8.595418859 Ni 7.052242337 1.761841484 8.614939149 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.277755269 7.044816132 5.210130275 Ni 7.040298701 5.290466936 5.211067910 Ni 7.038817954 7.067648622 6.919814374 Ni 5.259186493 5.275250784 6.918046478 Ni 5.268206082 7.053050146 8.596259754 Ni 7.010448614 5.322573604 8.582000433 N 3.552199643 1.986892270 10.766897561 N 2.494858543 2.781463522 11.380642395 H 4.450199664 2.443445359 10.990781750 H 3.586111685 1.022430537 11.139282095 H 2.439193162 2.564042888 12.389211112 H 1.616774656 2.482875562 10.925759643 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001043 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001041 negative rho (up, down): 6.391E-04 5.007E-04 total cpu time spent up to now is 26614.1 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.834E-04 5.288E-04 total cpu time spent up to now is 26637.6 secs total energy = -4875.92823605 Ry Harris-Foulkes estimate = -4875.92879958 Ry estimated scf accuracy < 0.00260688 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 5.1 negative rho (up, down): 6.829E-04 5.352E-04 total cpu time spent up to now is 26649.6 secs total energy = -4875.92356510 Ry Harris-Foulkes estimate = -4875.93309584 Ry estimated scf accuracy < 0.74863407 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 5.9 negative rho (up, down): 6.964E-04 5.506E-04 total cpu time spent up to now is 26663.8 secs total energy = -4875.92688919 Ry Harris-Foulkes estimate = -4875.93028421 Ry estimated scf accuracy < 0.29282797 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 1.1 negative rho (up, down): 7.116E-04 5.675E-04 total cpu time spent up to now is 26671.0 secs total energy = -4875.92833182 Ry Harris-Foulkes estimate = -4875.92897321 Ry estimated scf accuracy < 0.02389370 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 1.0 negative rho (up, down): 6.896E-04 5.452E-04 total cpu time spent up to now is 26678.1 secs total energy = -4875.92862028 Ry Harris-Foulkes estimate = -4875.92872227 Ry estimated scf accuracy < 0.00165326 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 1.9 negative rho (up, down): 6.408E-04 4.986E-04 total cpu time spent up to now is 26685.9 secs total energy = -4875.92857529 Ry Harris-Foulkes estimate = -4875.92882021 Ry estimated scf accuracy < 0.00438946 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 2.0 negative rho (up, down): 6.371E-04 4.960E-04 total cpu time spent up to now is 26693.8 secs total energy = -4875.92867464 Ry Harris-Foulkes estimate = -4875.92877268 Ry estimated scf accuracy < 0.00160972 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 1.0 negative rho (up, down): 6.337E-04 4.940E-04 total cpu time spent up to now is 26701.0 secs total energy = -4875.92872935 Ry Harris-Foulkes estimate = -4875.92874278 Ry estimated scf accuracy < 0.00023679 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-08, avg # of iterations = 1.0 negative rho (up, down): 6.311E-04 4.929E-04 total cpu time spent up to now is 26708.2 secs total energy = -4875.92873005 Ry Harris-Foulkes estimate = -4875.92875923 Ry estimated scf accuracy < 0.00057982 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-08, avg # of iterations = 1.0 negative rho (up, down): 6.303E-04 4.923E-04 total cpu time spent up to now is 26715.3 secs total energy = -4875.92874338 Ry Harris-Foulkes estimate = -4875.92875167 Ry estimated scf accuracy < 0.00012335 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 negative rho (up, down): 6.288E-04 4.922E-04 total cpu time spent up to now is 26722.5 secs total energy = -4875.92874827 Ry Harris-Foulkes estimate = -4875.92875184 Ry estimated scf accuracy < 0.00007075 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.0 negative rho (up, down): 6.282E-04 4.918E-04 total cpu time spent up to now is 26730.4 secs total energy = -4875.92874388 Ry Harris-Foulkes estimate = -4875.92875682 Ry estimated scf accuracy < 0.00045803 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 negative rho (up, down): 6.276E-04 4.919E-04 total cpu time spent up to now is 26737.6 secs total energy = -4875.92874224 Ry Harris-Foulkes estimate = -4875.92876092 Ry estimated scf accuracy < 0.00194935 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.919E-04 total cpu time spent up to now is 26744.9 secs total energy = -4875.92875039 Ry Harris-Foulkes estimate = -4875.92875474 Ry estimated scf accuracy < 0.00019428 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 negative rho (up, down): 6.269E-04 4.920E-04 total cpu time spent up to now is 26752.0 secs total energy = -4875.92875219 Ry Harris-Foulkes estimate = -4875.92875451 Ry estimated scf accuracy < 0.00005783 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.921E-04 total cpu time spent up to now is 26759.2 secs total energy = -4875.92875255 Ry Harris-Foulkes estimate = -4875.92875453 Ry estimated scf accuracy < 0.00003149 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-09, avg # of iterations = 1.0 negative rho (up, down): 6.266E-04 4.920E-04 total cpu time spent up to now is 26766.4 secs total energy = -4875.92875293 Ry Harris-Foulkes estimate = -4875.92875412 Ry estimated scf accuracy < 0.00002729 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.52E-09, avg # of iterations = 1.0 negative rho (up, down): 6.265E-04 4.919E-04 total cpu time spent up to now is 26773.6 secs total energy = -4875.92875342 Ry Harris-Foulkes estimate = -4875.92875380 Ry estimated scf accuracy < 0.00000720 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.921E-04 total cpu time spent up to now is 26780.8 secs total energy = -4875.92875347 Ry Harris-Foulkes estimate = -4875.92875388 Ry estimated scf accuracy < 0.00000796 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.921E-04 total cpu time spent up to now is 26787.9 secs total energy = -4875.92875360 Ry Harris-Foulkes estimate = -4875.92875376 Ry estimated scf accuracy < 0.00000227 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.60E-10, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.920E-04 total cpu time spent up to now is 26795.0 secs total energy = -4875.92875365 Ry Harris-Foulkes estimate = -4875.92875373 Ry estimated scf accuracy < 0.00000111 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 1.1 negative rho (up, down): 6.262E-04 4.920E-04 total cpu time spent up to now is 26802.1 secs total energy = -4875.92875362 Ry Harris-Foulkes estimate = -4875.92875376 Ry estimated scf accuracy < 0.00000224 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 1.1 negative rho (up, down): 6.262E-04 4.920E-04 total cpu time spent up to now is 26809.3 secs total energy = -4875.92875336 Ry Harris-Foulkes estimate = -4875.92875402 Ry estimated scf accuracy < 0.00006273 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.920E-04 total cpu time spent up to now is 26816.4 secs total energy = -4875.92875367 Ry Harris-Foulkes estimate = -4875.92875374 Ry estimated scf accuracy < 0.00000429 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.919E-04 total cpu time spent up to now is 26823.5 secs total energy = -4875.92875368 Ry Harris-Foulkes estimate = -4875.92875374 Ry estimated scf accuracy < 0.00000172 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.919E-04 total cpu time spent up to now is 26830.7 secs total energy = -4875.92875368 Ry Harris-Foulkes estimate = -4875.92875374 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.919E-04 total cpu time spent up to now is 26837.9 secs total energy = -4875.92875370 Ry Harris-Foulkes estimate = -4875.92875373 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.79E-11, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.919E-04 total cpu time spent up to now is 26845.0 secs total energy = -4875.92875369 Ry Harris-Foulkes estimate = -4875.92875374 Ry estimated scf accuracy < 0.00000126 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.79E-11, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.918E-04 total cpu time spent up to now is 26852.1 secs total energy = -4875.92875371 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.918E-04 total cpu time spent up to now is 26859.2 secs total energy = -4875.92875371 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.918E-04 total cpu time spent up to now is 26866.5 secs total energy = -4875.92875371 Ry Harris-Foulkes estimate = -4875.92875373 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.918E-04 total cpu time spent up to now is 26873.6 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875373 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.918E-04 total cpu time spent up to now is 26880.8 secs total energy = -4875.92875371 Ry Harris-Foulkes estimate = -4875.92875373 Ry estimated scf accuracy < 0.00000102 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.918E-04 total cpu time spent up to now is 26888.0 secs total energy = -4875.92875371 Ry Harris-Foulkes estimate = -4875.92875373 Ry estimated scf accuracy < 0.00000174 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.918E-04 total cpu time spent up to now is 26895.1 secs total energy = -4875.92875371 Ry Harris-Foulkes estimate = -4875.92875373 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.918E-04 total cpu time spent up to now is 26902.2 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.918E-04 total cpu time spent up to now is 26909.4 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.918E-04 total cpu time spent up to now is 26916.7 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.918E-04 total cpu time spent up to now is 26923.8 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.918E-04 total cpu time spent up to now is 26931.0 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 26938.1 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.85E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.918E-04 total cpu time spent up to now is 26945.3 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 26952.5 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 26959.7 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 26966.8 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 26974.0 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.47E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 26981.1 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 26988.2 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 26995.3 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27002.4 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27009.6 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27016.8 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 8.5E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27024.1 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27031.3 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27038.4 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27045.6 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27052.7 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27059.8 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 5.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27067.0 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 8.7E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-12, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27074.2 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27081.3 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27088.4 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27095.5 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27102.5 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27109.7 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27116.8 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 8.5E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27123.9 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27131.0 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.80E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27138.1 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 7.5E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.80E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27145.3 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27152.5 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 8.9E-10 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.80E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27159.6 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.80E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27166.8 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.80E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27174.1 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 7.8E-10 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27181.2 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27188.5 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27195.6 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27202.7 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27209.9 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27217.1 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27224.4 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27231.6 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27238.8 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 9.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 84 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27245.9 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 9.8E-10 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 85 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 total cpu time spent up to now is 27253.1 secs total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 86 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.263E-04 4.917E-04 Magnetic moment per site: atom: 1 charge: 7.3483 magn: 0.7159 constr: 0.0000 atom: 2 charge: 7.3482 magn: 0.7174 constr: 0.0000 atom: 3 charge: 7.3374 magn: 0.6519 constr: 0.0000 atom: 4 charge: 7.3375 magn: 0.6551 constr: 0.0000 atom: 5 charge: 7.3421 magn: 0.6159 constr: 0.0000 atom: 6 charge: 7.3419 magn: 0.6223 constr: 0.0000 atom: 7 charge: 7.3333 magn: 0.6102 constr: 0.0000 atom: 8 charge: 7.3322 magn: 0.6219 constr: 0.0000 atom: 9 charge: 7.2886 magn: 0.6380 constr: 0.0000 atom: 10 charge: 7.3013 magn: 0.6351 constr: 0.0000 atom: 11 charge: 7.0473 magn: 0.6762 constr: 0.0000 atom: 12 charge: 7.2199 magn: 0.5757 constr: 0.0000 atom: 13 charge: 7.3482 magn: 0.7171 constr: 0.0000 atom: 14 charge: 7.3481 magn: 0.7170 constr: 0.0000 atom: 15 charge: 7.3374 magn: 0.6516 constr: 0.0000 atom: 16 charge: 7.3376 magn: 0.6455 constr: 0.0000 atom: 17 charge: 7.3419 magn: 0.6193 constr: 0.0000 atom: 18 charge: 7.3420 magn: 0.6095 constr: 0.0000 atom: 19 charge: 7.3352 magn: 0.6121 constr: 0.0000 atom: 20 charge: 7.3292 magn: 0.6192 constr: 0.0000 atom: 21 charge: 7.3075 magn: 0.6327 constr: 0.0000 atom: 22 charge: 7.2953 magn: 0.6322 constr: 0.0000 atom: 23 charge: 7.2851 magn: 0.7017 constr: 0.0000 atom: 24 charge: 7.2780 magn: 0.6915 constr: 0.0000 atom: 25 charge: 7.3480 magn: 0.7202 constr: 0.0000 atom: 26 charge: 7.3482 magn: 0.7173 constr: 0.0000 atom: 27 charge: 7.3374 magn: 0.6517 constr: 0.0000 atom: 28 charge: 7.3376 magn: 0.6465 constr: 0.0000 atom: 29 charge: 7.3419 magn: 0.6128 constr: 0.0000 atom: 30 charge: 7.3418 magn: 0.6235 constr: 0.0000 atom: 31 charge: 7.3319 magn: 0.6065 constr: 0.0000 atom: 32 charge: 7.3327 magn: 0.6219 constr: 0.0000 atom: 33 charge: 7.3031 magn: 0.6358 constr: 0.0000 atom: 34 charge: 7.3155 magn: 0.6331 constr: 0.0000 atom: 35 charge: 7.3004 magn: 0.6899 constr: 0.0000 atom: 36 charge: 7.3029 magn: 0.6817 constr: 0.0000 atom: 37 charge: 7.3481 magn: 0.7191 constr: 0.0000 atom: 38 charge: 7.3481 magn: 0.7183 constr: 0.0000 atom: 39 charge: 7.3374 magn: 0.6512 constr: 0.0000 atom: 40 charge: 7.3377 magn: 0.6451 constr: 0.0000 atom: 41 charge: 7.3419 magn: 0.6138 constr: 0.0000 atom: 42 charge: 7.3419 magn: 0.6117 constr: 0.0000 atom: 43 charge: 7.3333 magn: 0.6110 constr: 0.0000 atom: 44 charge: 7.3330 magn: 0.6228 constr: 0.0000 atom: 45 charge: 7.3136 magn: 0.6344 constr: 0.0000 atom: 46 charge: 7.3160 magn: 0.6347 constr: 0.0000 atom: 47 charge: 7.2586 magn: 0.7010 constr: 0.0000 atom: 48 charge: 7.2486 magn: 0.7005 constr: 0.0000 atom: 49 charge: 0.1320 magn: -0.0005 constr: 0.0000 atom: 50 charge: 0.1616 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.0103 magn: -0.0008 constr: 0.0000 atom: 52 charge: 0.0805 magn: 0.0000 constr: 0.0000 atom: 53 charge: 0.0378 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.8318 magn: -0.0015 constr: 0.0000 total cpu time spent up to now is 27260.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5778 -13.5023 -7.2661 -7.0531 -6.5630 -5.9459 -5.5816 -4.2705 -3.7330 -3.7250 -3.7190 -3.7133 -3.0830 -2.9745 -2.9686 -2.9626 -2.8936 -2.6623 -2.4674 -2.4639 -2.4569 -2.4541 -2.2818 -2.2519 -2.2502 -2.1984 -2.1977 -2.1967 -2.1532 -2.1529 -2.0671 -2.0644 -2.0622 -1.9909 -1.8107 -1.8007 -1.7881 -1.7547 -1.7542 -1.5780 -1.5319 -1.5299 -1.5297 -1.4599 -1.4093 -1.4063 -1.4030 -1.3877 -1.3870 -1.3737 -1.2692 -1.2660 -1.2571 -1.2553 -1.2406 -1.2350 -1.0671 -0.9706 -0.9681 -0.9662 -0.9631 -0.9586 -0.9584 -0.9552 -0.9531 -0.8280 -0.8251 -0.8215 -0.8164 -0.8143 -0.8090 -0.8069 -0.8019 -0.7998 -0.7941 -0.7391 -0.7358 -0.7338 -0.7315 -0.7147 -0.7139 -0.7070 -0.6822 -0.6216 -0.6213 -0.6202 -0.6174 -0.5787 -0.5339 -0.4469 -0.4424 -0.4406 -0.4224 -0.3862 -0.3852 -0.3827 -0.3804 -0.2530 -0.2497 -0.2482 -0.2432 -0.2150 -0.1949 -0.1839 -0.1792 -0.1720 -0.1045 -0.0950 -0.0917 -0.0910 -0.0903 -0.0838 -0.0827 -0.0807 -0.0134 -0.0105 -0.0046 0.0054 0.0147 0.0332 0.0397 0.0441 0.0492 0.1243 0.1341 0.1416 0.1442 0.1495 0.1555 0.1648 0.1877 0.2909 0.2931 0.2966 0.3170 0.3369 0.3375 0.4801 0.4877 0.4903 0.5059 0.5219 0.5629 0.5898 0.5905 0.5907 0.5910 0.5936 0.6024 0.6532 0.6575 0.6612 0.6749 0.6782 0.6831 0.6852 0.6922 0.7112 0.7645 0.7669 0.7835 0.8098 0.8117 0.8213 0.8460 0.8667 0.8683 0.8700 0.8789 0.8971 0.9021 0.9052 0.9066 0.9087 0.9407 0.9477 0.9717 0.9739 0.9841 0.9912 0.9979 1.0007 1.0084 1.0108 1.0603 1.0794 1.0805 1.0854 1.1098 1.1113 1.1187 1.1197 1.1312 1.1577 1.1638 1.1658 1.1726 1.2216 1.2648 1.2714 1.2794 1.3157 1.3212 1.3308 1.3371 1.3393 1.3410 1.3439 1.3470 1.3496 1.3536 1.4448 1.4941 1.4994 1.5007 1.5154 1.5319 1.5347 1.5378 1.5558 1.5974 1.6069 1.6474 1.6496 1.6724 1.6795 1.6823 1.6850 1.6970 1.7008 1.7022 1.7403 1.7416 1.7560 1.7674 1.7702 1.8281 1.8336 1.8381 1.8494 1.8514 1.8578 1.8582 1.8609 1.8656 1.8671 1.8855 1.9574 1.9581 1.9688 1.9746 1.9763 1.9813 1.9845 1.9858 2.0086 2.0093 2.0537 2.2364 2.2460 2.5803 2.5855 2.5928 2.6292 2.6378 2.6536 2.6613 2.7375 3.2012 3.2228 3.2279 3.2399 3.3121 3.3727 3.3864 3.4000 3.4036 3.7076 3.7169 3.7326 3.9174 4.3306 5.0467 5.2775 5.2871 5.2900 5.3090 5.3507 5.5791 6.0134 6.5222 6.5544 6.6704 6.8307 6.8392 6.9173 6.9687 6.9741 6.9743 7.0842 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5778 -13.5025 -7.2682 -7.0511 -6.2146 -5.9243 -5.2628 -5.1827 -4.3137 -3.9669 -3.4754 -3.4684 -3.1535 -2.9323 -2.8464 -2.8367 -2.8311 -2.7311 -2.5881 -2.5777 -2.5391 -2.4999 -2.2938 -2.2809 -2.2343 -2.1566 -2.1310 -2.0727 -2.0691 -1.9711 -1.9503 -1.9392 -1.9229 -1.8880 -1.7450 -1.6942 -1.6728 -1.6508 -1.6403 -1.6167 -1.6007 -1.5938 -1.5791 -1.4912 -1.4659 -1.4031 -1.3676 -1.3631 -1.3590 -1.3574 -1.3460 -1.3202 -1.3044 -1.2658 -1.2596 -1.2442 -1.2118 -1.2058 -1.1841 -1.1683 -1.1646 -1.1530 -1.1020 -1.0866 -1.0745 -0.9997 -0.9178 -0.9096 -0.8425 -0.8366 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1.3968 1.4038 1.4177 1.4721 1.4791 1.4899 1.4974 1.5055 1.5097 1.5159 1.5207 1.5520 1.5675 1.5697 1.5981 1.6002 1.6040 1.6095 1.6445 1.6643 1.6700 1.6760 1.6773 1.6808 1.6950 1.6994 1.7062 1.7163 1.7229 1.7285 1.7380 1.7564 1.7630 1.7810 1.7842 1.7897 1.7916 1.7963 1.8064 1.8232 1.8261 1.8604 1.8633 1.8702 1.8722 1.8882 1.9063 1.9583 1.9810 1.9872 2.0088 2.0202 2.0807 2.2602 2.2662 2.3072 2.3128 2.4597 2.4659 2.5078 2.5396 2.5472 2.7231 2.9379 3.4900 3.5389 3.6936 3.7208 3.7606 3.8340 4.0239 4.1602 4.7125 4.7923 4.9466 5.0695 5.0748 5.1048 5.2723 5.3324 5.4177 5.6310 5.7614 6.1631 6.1981 6.3645 6.6351 6.7851 6.8620 6.9434 7.0110 7.0996 7.2761 7.3346 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5776 -13.5032 -7.2697 -7.0522 -5.9449 -5.8292 -4.9475 -4.8760 -4.8686 -4.0644 -4.0472 -4.0010 -3.6977 -3.3719 -3.0650 -2.9688 -2.7369 -2.5841 -2.3774 -2.3129 -2.3058 -2.0692 -2.0490 -2.0478 -2.0417 -1.9993 -1.9682 -1.9466 -1.9079 -1.9022 -1.8781 -1.8681 -1.8360 -1.7979 -1.6582 -1.6539 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0.7952 0.8002 0.8085 0.8116 0.8527 0.8825 0.8934 0.9047 0.9193 0.9540 0.9711 0.9733 0.9771 0.9859 1.0521 1.0628 1.0709 1.0754 1.0800 1.1106 1.1417 1.1481 1.1515 1.1908 1.1985 1.2033 1.2066 1.2149 1.2168 1.2220 1.2259 1.2543 1.2707 1.2734 1.3145 1.3220 1.3729 1.3775 1.3816 1.3894 1.3979 1.4033 1.4318 1.4429 1.4512 1.4543 1.4577 1.4702 1.4855 1.4913 1.5031 1.5113 1.5265 1.5589 1.5823 1.6081 1.6209 1.6349 1.6403 1.6838 1.7060 1.7089 1.7242 1.7322 1.7437 1.7451 1.7492 1.7653 1.7749 1.7766 1.7823 1.7875 1.7935 1.8096 1.8313 1.8469 1.8473 1.8557 1.8594 1.8647 1.8683 1.8739 1.8783 1.8818 1.8858 1.8914 1.8986 1.9003 1.9298 1.9642 1.9719 1.9785 2.0303 2.4592 2.5276 2.5742 2.5765 2.6880 3.0283 3.2399 3.2558 3.6797 3.6846 3.8858 3.9978 4.0096 4.0171 4.2671 4.2938 4.3648 4.3814 4.4010 4.5593 4.5680 4.6193 5.3089 5.4418 5.6052 5.6108 5.6331 5.6508 5.7309 6.0143 6.0475 6.0506 6.2286 6.4816 6.5266 6.5543 6.6199 6.7146 6.9054 6.9252 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5777 -13.5032 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0.2436 0.2546 0.2596 0.2649 0.2744 0.2877 0.2899 0.3092 0.3224 0.3419 0.4283 0.4352 0.4554 0.4611 0.4796 0.4836 0.4914 0.4954 0.4997 0.5068 0.5256 0.5354 0.5359 0.5707 0.5746 0.6350 0.6934 0.7040 0.7146 0.7191 0.7237 0.7419 0.7461 0.7525 0.7561 0.7579 0.7670 0.7786 0.8007 0.8798 0.8953 0.8999 0.9037 0.9394 0.9448 0.9574 0.9720 1.0199 1.0284 1.0315 1.0414 1.0580 1.0747 1.0982 1.1210 1.1232 1.1371 1.1549 1.1645 1.2082 1.2222 1.2416 1.2500 1.2580 1.2681 1.2830 1.2876 1.2952 1.3070 1.3155 1.3195 1.3313 1.3497 1.3711 1.3826 1.3834 1.3919 1.3967 1.4046 1.4175 1.4712 1.4788 1.4886 1.4969 1.5037 1.5106 1.5151 1.5212 1.5517 1.5704 1.5742 1.5979 1.6010 1.6033 1.6072 1.6441 1.6641 1.6685 1.6759 1.6783 1.6806 1.6953 1.6984 1.7063 1.7156 1.7230 1.7292 1.7405 1.7550 1.7646 1.7801 1.7829 1.7898 1.7912 1.7959 1.8066 1.8189 1.8261 1.8604 1.8670 1.8710 1.8718 1.8869 1.9065 1.9587 1.9807 1.9871 2.0115 2.0208 2.0807 2.2590 2.2682 2.3066 2.3124 2.4567 2.4673 2.4942 2.5457 2.5553 2.7177 2.9413 3.4997 3.5267 3.6971 3.7161 3.7599 3.8141 4.0163 4.1730 4.7264 4.7755 4.9560 5.0655 5.0766 5.1061 5.1996 5.3484 5.4427 5.5960 5.7706 6.1520 6.1851 6.3513 6.6375 6.8219 6.8625 6.9040 7.0247 7.1343 7.2889 7.3339 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5776 -13.5032 -7.2695 -7.0522 -5.9424 -5.8321 -4.9499 -4.8729 -4.8698 -4.0553 -4.0512 -4.0022 -3.7020 -3.3756 -3.0487 -2.9711 -2.7549 -2.5784 -2.3756 -2.3160 -2.3015 -2.0699 -2.0486 -2.0480 -2.0415 -1.9975 -1.9702 -1.9467 -1.9078 -1.9018 -1.8816 -1.8636 -1.8360 -1.7980 -1.6579 -1.6545 -1.6265 -1.6226 -1.5929 -1.5916 -1.5679 -1.5145 -1.5023 -1.4957 -1.4828 -1.4805 -1.4564 -1.4432 -1.4229 -1.4199 -1.4089 -1.3908 -1.3617 -1.3601 -1.3546 -1.3480 -1.3046 -1.2732 -1.2671 -1.2484 -1.1976 -1.1932 -1.0636 -1.0592 -1.0303 -1.0264 -1.0084 -0.9392 -0.9353 -0.8996 -0.8847 -0.8790 -0.8285 -0.8143 -0.8114 -0.7859 -0.7506 -0.7448 -0.6203 -0.6081 -0.5926 -0.5908 -0.5895 -0.5819 -0.5685 -0.5342 -0.5067 -0.4886 -0.4819 -0.4793 -0.4670 -0.4193 -0.4019 -0.4010 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1.7671 1.7740 1.7760 1.7805 1.7886 1.7924 1.8064 1.8309 1.8462 1.8477 1.8570 1.8609 1.8641 1.8669 1.8740 1.8795 1.8823 1.8854 1.8930 1.8979 1.9009 1.9303 1.9642 1.9687 1.9785 2.0288 2.4539 2.5346 2.5720 2.5758 2.6934 3.0144 3.2376 3.2540 3.6811 3.6845 3.8847 4.0014 4.0165 4.0498 4.2649 4.2852 4.3564 4.3992 4.4154 4.5396 4.5624 4.5800 5.3105 5.5012 5.6011 5.6183 5.6304 5.6515 5.7722 6.0033 6.0473 6.0631 6.1799 6.4129 6.5365 6.5581 6.6085 6.7205 6.9199 6.9253 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5682 -13.4980 -7.2618 -7.0469 -6.6134 -5.9514 -5.6250 -4.3033 -3.7392 -3.7339 -3.7281 -3.7222 -3.0446 -2.9533 -2.9475 -2.9415 -2.8488 -2.5593 -2.1264 -2.1262 -2.1093 -2.1077 -2.0066 -1.9595 -1.9555 -1.9540 -1.9421 -1.9409 -1.9284 -1.9002 -1.8950 -1.8863 -1.8853 -1.8448 -1.4210 -1.4034 -1.2701 -1.2424 -1.2157 -1.2083 -1.2063 -1.1963 -1.1962 -1.0948 -1.0939 -1.0890 -1.0416 -0.9004 -0.8988 -0.8956 -0.8891 -0.8701 -0.8222 -0.8214 -0.8009 -0.7506 -0.6008 -0.5882 -0.5869 -0.5713 -0.5128 -0.4671 -0.3751 -0.3720 -0.3681 -0.3623 -0.2892 -0.2844 -0.2769 -0.2733 -0.2621 -0.2585 -0.2539 -0.2499 -0.2407 -0.2295 -0.1920 -0.1889 -0.1775 -0.1551 -0.1381 -0.1381 -0.1356 -0.1176 -0.0699 -0.0699 -0.0696 -0.0683 0.0611 0.0657 0.0691 0.0801 0.0945 0.0972 0.0995 0.1030 0.1042 0.2735 0.2754 0.2994 0.3009 0.3547 0.3707 0.3777 0.3819 0.4315 0.4397 0.4520 0.4533 0.4803 0.4902 0.4908 0.4961 0.5037 0.5895 0.5943 0.5997 0.6017 0.6093 0.6147 0.6815 0.7052 0.7087 0.7119 0.7161 0.7172 0.7201 0.7683 0.7702 0.7780 0.7983 0.8974 0.9068 0.9129 0.9311 0.9345 0.9359 0.9436 0.9554 1.0454 1.0479 1.1180 1.1782 1.2349 1.2518 1.2545 1.2782 1.2819 1.3050 1.3057 1.3058 1.3068 1.3123 1.3253 1.3433 1.3478 1.3558 1.3694 1.3705 1.3865 1.3891 1.4057 1.4364 1.4691 1.4705 1.4731 1.4750 1.4869 1.4889 1.5035 1.5415 1.5431 1.5601 1.5859 1.5927 1.5947 1.6090 1.6103 1.6141 1.6182 1.6494 1.6660 1.6697 1.6722 1.7048 1.7123 1.7144 1.7264 1.7357 1.7454 1.7550 1.7632 1.7697 1.7962 1.8102 1.8127 1.8145 1.8181 1.8724 1.8767 1.9156 1.9236 1.9305 1.9514 1.9579 2.0202 2.0445 2.0507 2.0701 2.0738 2.0805 2.0824 2.0841 2.0879 2.0945 2.0962 2.1174 2.1566 2.1612 2.1680 2.2160 2.2476 2.2842 2.3628 2.4046 2.4059 2.4281 2.4521 2.4571 2.4616 2.4730 2.4775 2.4820 2.4870 2.4907 2.4973 2.5019 2.5138 2.5158 2.5415 2.5432 2.5910 2.6107 2.6109 2.6158 2.6197 2.6206 2.6234 2.7189 2.7386 2.7393 2.7455 2.7602 2.7622 2.7714 2.7747 2.7757 2.7848 2.9090 2.9394 2.9534 2.9760 3.0668 3.0825 3.1515 3.1625 3.1667 3.1886 3.3925 3.6315 3.6390 3.6445 3.7011 3.8688 3.8714 3.8724 3.8863 4.1398 4.1478 4.1626 4.2630 4.3746 5.0541 5.3115 5.3122 5.5210 5.5534 5.5995 5.8002 6.0135 6.5077 6.6580 6.7585 6.9161 6.9218 7.0119 7.0570 7.1303 7.1719 7.1721 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5682 -13.4982 -7.2639 -7.0446 -6.2633 -5.9269 -5.3082 -5.2269 -4.3472 -3.9933 -3.4670 -3.4612 -3.1429 -2.8655 -2.7705 -2.7558 -2.7551 -2.6494 -2.4649 -2.3680 -2.3605 -2.3325 -1.9741 -1.9705 -1.9495 -1.9224 -1.9019 -1.8040 -1.7521 -1.7095 -1.7047 -1.6988 -1.5518 -1.5334 -1.3801 -1.2598 -1.2550 -1.2441 -1.2396 -1.2187 -1.1306 -1.1074 -1.0991 -1.0964 -1.0813 -1.0763 -1.0303 -0.9071 -0.8951 -0.8431 -0.8310 -0.8214 -0.8060 -0.8033 -0.7916 -0.7857 -0.7815 -0.7349 -0.7324 -0.7170 -0.7017 -0.6928 -0.6324 -0.5383 -0.5211 -0.5007 -0.4105 -0.3842 -0.3730 -0.3687 -0.3492 -0.3119 -0.3089 -0.2884 -0.2743 -0.2636 -0.2525 -0.2502 -0.2216 -0.1508 -0.0426 -0.0195 -0.0180 0.0118 0.0197 0.0227 0.0365 0.0514 0.0925 0.1022 0.1068 0.1224 0.1371 0.1403 0.1443 0.1494 0.2383 0.2433 0.2713 0.2994 0.3940 0.4105 0.4193 0.4321 0.4376 0.4447 0.4612 0.4634 0.4828 0.4885 0.4904 0.4936 0.5357 0.5625 0.5917 0.6051 0.6092 0.6133 0.6559 0.6634 0.6941 0.6965 0.7004 0.7066 0.7423 0.7601 0.7674 0.7731 0.7852 0.8008 0.8795 0.8964 0.9025 0.9197 0.9310 0.9421 0.9498 0.9749 1.0418 1.0504 1.0552 1.0866 1.0970 1.1014 1.1106 1.1145 1.1299 1.1335 1.1476 1.1565 1.1642 1.1931 1.2017 1.2123 1.2259 1.2959 1.3030 1.3126 1.3175 1.3251 1.3463 1.3677 1.3714 1.3772 1.3818 1.3941 1.4612 1.4682 1.4734 1.4935 1.5081 1.5143 1.5314 1.5367 1.5684 1.5808 1.6097 1.6532 1.6645 1.6674 1.6744 1.6927 1.7118 1.7485 1.7634 1.7650 1.7853 1.7960 1.8063 1.8257 1.8342 1.8619 1.8847 1.9135 1.9204 1.9509 1.9581 1.9591 1.9664 1.9937 2.0166 2.0205 2.0251 2.0591 2.0629 2.0846 2.0880 2.1000 2.1276 2.1318 2.1475 2.1503 2.1546 2.1642 2.1687 2.1735 2.1883 2.2091 2.2531 2.2600 2.3002 2.3029 2.3111 2.3141 2.3283 2.3451 2.3506 2.3573 2.3642 2.3742 2.3786 2.3865 2.3945 2.4012 2.4152 2.4341 2.4634 2.4696 2.4804 2.5041 2.5201 2.5274 2.5313 2.5387 2.5438 2.5568 2.5611 2.5852 2.5881 2.6231 2.6274 2.6295 2.6471 2.6899 2.7404 2.7698 2.7757 2.8169 2.8693 2.8759 2.8879 2.8992 2.9026 2.9984 3.0132 3.0185 3.0661 3.1103 3.2279 3.4025 3.7620 3.8220 3.9319 4.0706 4.0842 4.1138 4.2924 4.5390 4.9218 5.0137 5.0290 5.3167 5.3962 5.4075 5.4303 5.5177 5.5714 5.7973 5.9938 6.2280 6.2969 6.3678 6.8149 6.8712 6.8934 7.0201 7.1205 7.2095 7.3421 7.3920 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5681 -13.4989 -7.2655 -7.0457 -5.9614 -5.8605 -4.9887 -4.9140 -4.9075 -4.0810 -4.0651 -4.0115 -3.7100 -3.3214 -3.0127 -2.9194 -2.6240 -2.4193 -2.2511 -2.1425 -2.1348 -1.7513 -1.7342 -1.7257 -1.7181 -1.7078 -1.6650 -1.6494 -1.6456 -1.6179 -1.6108 -1.5607 -1.5348 -1.5051 -1.2436 -1.2385 -1.2352 -1.2248 -1.2065 -1.2050 -1.1230 -1.1089 -1.0792 -1.0581 -1.0455 -1.0412 -1.0243 -1.0127 -0.9870 -0.9811 -0.9706 -0.9439 -0.8783 -0.8775 -0.8483 -0.8254 -0.8118 -0.7861 -0.7796 -0.7178 -0.6701 -0.6659 -0.6577 -0.6231 -0.6210 -0.5892 -0.5466 -0.5347 -0.4818 -0.4675 -0.3581 -0.3522 -0.3334 -0.3129 -0.3077 -0.2714 -0.2636 -0.2604 -0.2099 -0.1837 -0.1543 -0.1150 -0.1133 -0.0993 -0.0457 -0.0391 0.0355 0.0373 0.1006 0.1070 0.1287 0.1327 0.1748 0.1751 0.2579 0.2978 0.3238 0.3332 0.3350 0.3557 0.3646 0.3685 0.3897 0.3915 0.4092 0.4725 0.4760 0.4809 0.4854 0.4957 0.5058 0.5098 0.5123 0.5176 0.5633 0.5720 0.6097 0.6848 0.7095 0.7101 0.7352 0.7446 0.7625 0.7791 0.7859 0.7898 0.7923 0.8032 0.8202 0.8350 0.8785 0.8860 0.9035 0.9206 0.9252 0.9312 0.9437 0.9459 0.9476 0.9779 0.9901 1.0417 1.0671 1.0843 1.0864 1.0950 1.1045 1.1082 1.1167 1.1242 1.1262 1.1528 1.1571 1.1907 1.2056 1.2129 1.2171 1.2496 1.3256 1.3424 1.3705 1.3725 1.3971 1.4094 1.4155 1.4179 1.4254 1.4310 1.4480 1.4658 1.4677 1.5194 1.5317 1.5422 1.5496 1.5611 1.5802 1.6113 1.6188 1.6215 1.6238 1.6772 1.6836 1.6891 1.6920 1.7115 1.7134 1.7816 1.8221 1.8241 1.8339 1.8370 1.8536 1.8701 1.8744 1.8806 1.8910 1.8984 1.9090 1.9288 1.9358 1.9732 1.9964 2.0132 2.0154 2.0465 2.0576 2.0617 2.0901 2.1093 2.1136 2.1169 2.1249 2.1284 2.1467 2.1568 2.1670 2.1741 2.1946 2.2002 2.2183 2.2546 2.2661 2.2814 2.3313 2.3456 2.3620 2.3879 2.4114 2.4349 2.4404 2.4483 2.4603 2.4675 2.4750 2.4902 2.4931 2.4953 2.4976 2.5066 2.5300 2.5771 2.5798 2.5888 2.5985 2.6068 2.6148 2.6195 2.6279 2.6306 2.6391 2.6496 2.6567 2.6691 2.6727 2.6928 2.7015 2.7434 2.7537 2.7667 2.9783 2.9964 3.1105 3.1153 3.1200 3.4007 3.6821 3.6988 4.1325 4.1414 4.1793 4.2912 4.3947 4.4094 4.5518 4.6133 4.6224 4.6378 4.6482 4.8093 4.8276 4.8426 5.3818 5.5767 5.7684 5.8454 5.8722 5.8813 5.9340 6.1113 6.3065 6.3177 6.3296 6.5383 6.6388 6.7051 6.7643 6.8065 7.0885 7.1225 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5681 -13.4989 -7.2636 -7.0471 -6.2618 -5.9128 -5.3105 -5.2289 -4.3512 -3.9966 -3.4666 -3.4589 -3.1563 -2.8439 -2.7724 -2.7555 -2.7531 -2.6589 -2.4600 -2.3680 -2.3611 -2.3274 -1.9740 -1.9713 -1.9478 -1.9266 -1.9070 -1.8056 -1.7514 -1.7077 -1.7052 -1.6924 -1.5514 -1.5346 -1.3778 -1.2583 -1.2550 -1.2453 -1.2414 -1.2237 -1.1305 -1.1083 -1.0998 -1.0967 -1.0810 -1.0748 -1.0310 -0.9067 -0.8966 -0.8449 -0.8328 -0.8181 -0.8072 -0.8029 -0.7919 -0.7836 -0.7814 -0.7372 -0.7315 -0.7196 -0.7021 -0.6955 -0.6358 -0.5354 -0.5219 -0.4982 -0.4102 -0.3822 -0.3747 -0.3700 -0.3511 -0.3115 -0.3069 -0.2907 -0.2718 -0.2642 -0.2561 -0.2462 -0.2211 -0.1502 -0.0416 -0.0240 -0.0141 0.0110 0.0199 0.0218 0.0364 0.0520 0.0926 0.1025 0.1063 0.1224 0.1371 0.1411 0.1434 0.1496 0.2393 0.2423 0.2709 0.2999 0.3952 0.4101 0.4206 0.4290 0.4407 0.4429 0.4585 0.4666 0.4828 0.4852 0.4912 0.4934 0.5384 0.5612 0.5935 0.6062 0.6091 0.6131 0.6534 0.6644 0.6945 0.6959 0.6995 0.7075 0.7427 0.7580 0.7631 0.7773 0.7851 0.7984 0.8772 0.8968 0.9028 0.9173 0.9302 0.9416 0.9530 0.9749 1.0439 1.0496 1.0551 1.0808 1.0951 1.1045 1.1087 1.1102 1.1359 1.1368 1.1465 1.1542 1.1606 1.1953 1.2054 1.2178 1.2242 1.2983 1.3024 1.3171 1.3185 1.3204 1.3455 1.3667 1.3697 1.3710 1.3848 1.3950 1.4586 1.4652 1.4765 1.4939 1.5074 1.5144 1.5298 1.5377 1.5720 1.5815 1.6089 1.6524 1.6642 1.6700 1.6756 1.6883 1.7132 1.7454 1.7634 1.7637 1.7856 1.7985 1.8118 1.8255 1.8329 1.8619 1.8876 1.9103 1.9169 1.9454 1.9584 1.9591 1.9674 1.9927 2.0151 2.0198 2.0297 2.0591 2.0636 2.0843 2.0885 2.1008 2.1275 2.1332 2.1466 2.1479 2.1536 2.1624 2.1676 2.1746 2.1941 2.2089 2.2504 2.2625 2.3011 2.3022 2.3110 2.3139 2.3292 2.3435 2.3491 2.3552 2.3659 2.3705 2.3795 2.3904 2.3934 2.4011 2.4157 2.4346 2.4651 2.4675 2.4804 2.5049 2.5216 2.5255 2.5330 2.5380 2.5435 2.5557 2.5617 2.5852 2.5893 2.6239 2.6265 2.6304 2.6467 2.6899 2.7414 2.7690 2.7758 2.8169 2.8670 2.8782 2.8880 2.8986 2.9003 2.9931 3.0120 3.0183 3.0729 3.1132 3.2213 3.4065 3.7696 3.8096 3.9328 4.0473 4.0886 4.1175 4.2859 4.5457 4.9393 4.9993 5.0297 5.3158 5.3449 5.4039 5.4156 5.5286 5.6183 5.7404 5.9985 6.2221 6.2973 6.3546 6.8223 6.8724 6.9219 6.9827 7.1387 7.2352 7.3529 7.3896 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5680 -13.4989 -7.2654 -7.0457 -5.9586 -5.8638 -4.9911 -4.9118 -4.9078 -4.0721 -4.0690 -4.0127 -3.7143 -3.3253 -2.9958 -2.9219 -2.6429 -2.4136 -2.2480 -2.1454 -2.1307 -1.7529 -1.7347 -1.7246 -1.7184 -1.7081 -1.6650 -1.6481 -1.6456 -1.6213 -1.6079 -1.5596 -1.5349 -1.5051 -1.2421 -1.2400 -1.2349 -1.2248 -1.2078 -1.2036 -1.1186 -1.1133 -1.0776 -1.0571 -1.0449 -1.0405 -1.0240 -1.0127 -0.9877 -0.9819 -0.9719 -0.9438 -0.8791 -0.8770 -0.8489 -0.8265 -0.8116 -0.7863 -0.7791 -0.7176 -0.6695 -0.6673 -0.6587 -0.6249 -0.6211 -0.5884 -0.5414 -0.5296 -0.4807 -0.4728 -0.3590 -0.3566 -0.3332 -0.3115 -0.3095 -0.2706 -0.2653 -0.2510 -0.2100 -0.1824 -0.1510 -0.1160 -0.1127 -0.1011 -0.0514 -0.0493 0.0348 0.0359 0.1002 0.1064 0.1292 0.1328 0.1747 0.1751 0.2634 0.2967 0.3269 0.3294 0.3348 0.3555 0.3643 0.3689 0.3916 0.3919 0.4090 0.4708 0.4768 0.4791 0.4869 0.4957 0.5037 0.5100 0.5130 0.5205 0.5621 0.5719 0.6080 0.6876 0.7086 0.7126 0.7376 0.7485 0.7620 0.7732 0.7779 0.7894 0.7919 0.8048 0.8236 0.8378 0.8802 0.8871 0.9021 0.9217 0.9252 0.9388 0.9457 0.9503 0.9517 0.9738 0.9827 1.0281 1.0685 1.0826 1.0837 1.0926 1.1053 1.1099 1.1214 1.1253 1.1264 1.1583 1.1628 1.1857 1.2068 1.2152 1.2185 1.2465 1.3285 1.3427 1.3683 1.3745 1.3993 1.4084 1.4152 1.4225 1.4259 1.4287 1.4478 1.4661 1.4675 1.5160 1.5253 1.5456 1.5512 1.5597 1.5826 1.6130 1.6169 1.6218 1.6243 1.6761 1.6851 1.6872 1.6906 1.7102 1.7111 1.7760 1.8223 1.8279 1.8313 1.8363 1.8462 1.8747 1.8792 1.8830 1.8950 1.8989 1.9046 1.9281 1.9344 1.9729 1.9969 2.0093 2.0171 2.0513 2.0609 2.0694 2.0889 2.1069 2.1114 2.1185 2.1241 2.1278 2.1368 2.1608 2.1675 2.1740 2.1905 2.2042 2.2195 2.2577 2.2621 2.2802 2.3350 2.3462 2.3623 2.3868 2.4107 2.4353 2.4413 2.4483 2.4625 2.4660 2.4725 2.4889 2.4927 2.4940 2.4964 2.5060 2.5303 2.5764 2.5806 2.5901 2.5966 2.6067 2.6155 2.6205 2.6268 2.6342 2.6359 2.6511 2.6571 2.6684 2.6738 2.6891 2.7019 2.7435 2.7538 2.7622 2.9769 3.0018 3.1079 3.1146 3.1243 3.3892 3.6796 3.6966 4.1332 4.1414 4.1786 4.3319 4.3990 4.4100 4.5519 4.6041 4.6219 4.6437 4.6549 4.7633 4.8291 4.8364 5.3811 5.6361 5.7852 5.8561 5.8665 5.8797 5.9549 6.1185 6.2778 6.3158 6.3189 6.4711 6.6261 6.7139 6.7617 6.7857 7.1139 7.1188 the Fermi energy is 2.4237 ev ! total energy = -4875.92875372 Ry Harris-Foulkes estimate = -4875.92875372 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70527.16722927 Ry hartree contribution = 35802.39010274 Ry xc contribution = -2022.02589648 Ry ewald contribution = 31873.18207590 Ry Dispersion Correction = -2.24613126 Ry smearing contrib. (-TS) = -0.06167535 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell convergence has been achieved in 86 iterations negative rho (up, down): 6.263E-04 4.917E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00002085 0.00040371 0.00779337 atom 2 type 1 force = -0.00037429 -0.00001284 0.00785026 atom 3 type 1 force = -0.00016788 0.00005590 0.00614903 atom 4 type 1 force = 0.00004374 -0.00000286 0.00743653 atom 5 type 1 force = -0.00076985 0.00047152 -0.01399736 atom 6 type 1 force = -0.00030360 0.00110598 -0.01358887 atom 7 type 1 force = -0.00015167 -0.00112094 0.00138126 atom 8 type 1 force = 0.00066763 0.00162935 0.00115507 atom 9 type 1 force = -0.00179652 -0.00069357 0.00038627 atom 10 type 1 force = -0.00180802 0.00077174 -0.00255378 atom 11 type 1 force = 0.00371600 -0.00041023 -0.00214357 atom 12 type 1 force = -0.00128620 -0.00054697 -0.00001951 atom 13 type 1 force = 0.00000560 -0.00033724 0.00783547 atom 14 type 1 force = 0.00027654 -0.00000066 0.00785761 atom 15 type 1 force = -0.00009117 -0.00002945 0.00629789 atom 16 type 1 force = 0.00005437 0.00006723 0.00628070 atom 17 type 1 force = -0.00046057 0.00022211 -0.01329583 atom 18 type 1 force = -0.00039644 0.00145879 -0.01289017 atom 19 type 1 force = 0.00065513 -0.00214787 -0.00077570 atom 20 type 1 force = 0.00112536 0.00089230 0.00283130 atom 21 type 1 force = 0.00013060 -0.00137612 0.00039800 atom 22 type 1 force = -0.00064760 0.00255426 -0.00329535 atom 23 type 1 force = -0.00033980 0.00078503 -0.00262939 atom 24 type 1 force = -0.00123440 0.00247889 -0.00044203 atom 25 type 1 force = -0.00004395 -0.00021549 0.00779528 atom 26 type 1 force = 0.00039265 0.00000089 0.00776790 atom 27 type 1 force = 0.00013844 0.00009935 0.00622273 atom 28 type 1 force = 0.00001013 0.00005642 0.00630392 atom 29 type 1 force = 0.00017004 0.00132939 -0.01234662 atom 30 type 1 force = 0.00035603 0.00043717 -0.01352819 atom 31 type 1 force = 0.00183072 0.00088319 0.00192530 atom 32 type 1 force = -0.00068714 0.00073434 0.00103543 atom 33 type 1 force = 0.00230103 -0.00316856 -0.00361865 atom 34 type 1 force = 0.00074965 0.00069203 0.00018164 atom 35 type 1 force = -0.00395016 0.00163288 -0.00072939 atom 36 type 1 force = -0.00217316 0.00125790 -0.00004320 atom 37 type 1 force = -0.00002491 0.00031070 0.00781628 atom 38 type 1 force = -0.00025988 -0.00003450 0.00776132 atom 39 type 1 force = 0.00004062 -0.00003589 0.00616854 atom 40 type 1 force = -0.00007319 0.00005262 0.00632061 atom 41 type 1 force = 0.00041319 0.00108422 -0.01289794 atom 42 type 1 force = 0.00027415 0.00082592 -0.01253695 atom 43 type 1 force = -0.00059146 -0.00163793 0.00240426 atom 44 type 1 force = -0.00185386 -0.00125195 0.00145965 atom 45 type 1 force = -0.00118139 -0.00327907 -0.00063188 atom 46 type 1 force = 0.00178600 0.00647880 -0.00351448 atom 47 type 1 force = 0.00230597 -0.00108314 0.00054074 atom 48 type 1 force = 0.00208526 -0.00191494 0.00379755 atom 49 type 2 force = 0.00524366 -0.00676806 0.00439388 atom 50 type 2 force = -0.00027149 -0.00254019 0.00269038 atom 51 type 3 force = -0.00686939 -0.00262650 -0.00291570 atom 52 type 3 force = 0.00021981 0.00597005 -0.00266213 atom 53 type 3 force = -0.00070418 -0.00147665 -0.00909075 atom 54 type 3 force = 0.00349903 -0.00203105 0.00190925 Total force = 0.024297 Total SCF correction = 0.000053 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.263E-04 4.917E-04 total stress (Ry/bohr**3) (kbar) P= -29.44 -0.00025844 -0.00000020 0.00000030 -38.02 -0.03 0.04 -0.00000020 -0.00025800 -0.00001077 -0.03 -37.95 -1.58 0.00000030 -0.00001077 -0.00008393 0.04 -1.58 -12.35 number of scf cycles = 50 number of bfgs steps = 49 energy old = -4875.9282760177 Ry energy new = -4875.9287537236 Ry CASE: energy _new < energy _old new trust radius = 0.0533939888 bohr new conv_thr = 0.0000000005 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.762801992 3.526601713 5.215316166 Ni 3.517201633 1.765073307 5.211431690 Ni 3.526171360 3.519695116 6.936302769 Ni 1.786141947 1.775599609 6.947727328 Ni 1.718329203 3.574764681 8.591749421 Ni 3.502418934 1.799923859 8.742455422 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.762621279 7.051460157 5.216696759 Ni 3.517769806 5.281949707 5.203755906 Ni 3.520909047 7.069445094 6.940344694 Ni 1.772822621 5.291301033 6.923714755 Ni 1.757533065 7.027421610 8.615609543 Ni 3.539613842 5.284238595 8.612158547 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.274345189 3.521580190 5.204766301 Ni 7.038227711 1.770862860 5.211940671 Ni 7.033889081 3.532434348 6.918762563 Ni 5.262540048 1.772407989 6.933010285 Ni 5.326312773 3.534361136 8.592882417 Ni 7.051870234 1.762883088 8.616534083 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.279680489 7.043850520 5.210404662 Ni 7.041495819 5.287984368 5.209491890 Ni 7.039314245 7.061041310 6.920887103 Ni 5.265374379 5.277613136 6.919695689 Ni 5.279209322 7.053904534 8.596365503 Ni 7.019589420 5.316215152 8.594712403 N 3.553371251 1.986476980 10.759969440 N 2.497613103 2.775785316 11.378082545 H 4.451183957 2.444668195 10.962570504 H 3.596845679 1.027916494 11.136202987 H 2.445627258 2.567062588 12.386453787 H 1.621814740 2.481507568 10.920565658 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001041 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001038 negative rho (up, down): 6.330E-04 5.027E-04 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ init_run : 7.35s CPU 7.48s WALL ( 1 calls) electrons : 25310.03s CPU 25659.82s WALL ( 50 calls) update_pot : 182.41s CPU 182.86s WALL ( 50 calls) forces : 246.72s CPU 247.61s WALL ( 50 calls) stress : 1151.61s CPU 1152.57s WALL ( 50 calls) Called by init_run: wfcinit : 2.99s CPU 3.04s WALL ( 1 calls) potinit : 1.55s CPU 1.56s WALL ( 1 calls) hinit0 : 2.03s CPU 2.06s WALL ( 1 calls) Called by electrons: c_bands : 20895.19s CPU 21184.94s WALL ( 3326 calls) sum_band : 3160.06s CPU 3196.37s WALL ( 3326 calls) v_of_rho : 590.99s CPU 594.12s WALL ( 3375 calls) newd : 414.54s CPU 416.86s WALL ( 3375 calls) mix_rho : 114.14s CPU 114.51s WALL ( 3326 calls) Called by c_bands: init_us_2 : 225.75s CPU 226.13s WALL ( 20259 calls) cegterg : 16783.34s CPU 17045.97s WALL ( 9978 calls) Called by sum_band: sum_band:bec : 29.24s CPU 29.26s WALL ( 9978 calls) addusdens : 435.86s CPU 451.47s WALL ( 3326 calls) Called by *egterg: h_psi : 8209.29s CPU 8335.39s WALL ( 23247 calls) s_psi : 2049.79s CPU 2051.39s WALL ( 23247 calls) g_psi : 39.62s CPU 39.69s WALL ( 13266 calls) cdiaghg : 2746.53s CPU 2807.77s WALL ( 23091 calls) Called by h_psi: h_psi:pot : 8145.51s CPU 8234.71s WALL ( 23247 calls) h_psi:calbec : 2045.90s CPU 2059.42s WALL ( 23247 calls) vloc_psi : 4043.45s CPU 4093.91s WALL ( 23247 calls) add_vuspsi : 2056.03s CPU 2081.27s WALL ( 23247 calls) General routines calbec : 3122.32s CPU 3136.49s WALL ( 33975 calls) fft : 423.61s CPU 425.35s WALL ( 86379 calls) ffts : 13.30s CPU 13.38s WALL ( 13402 calls) fftw : 4592.56s CPU 4647.56s WALL (15221360 calls) interpolate : 45.52s CPU 45.72s WALL ( 6750 calls) davcio : 0.00s CPU 0.03s WALL ( 3 calls) Parallel routines fft_scatt_xy : 753.65s CPU 762.88s WALL (15321141 calls) fft_scatt_yz : 1303.30s CPU 1318.94s WALL (15321141 calls) PWSCF : 7h28m CPU 28h 7m WALL 34h This run was terminated on: 22:16:10 13Nov2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Program PWSCF v.6.3MaX starts on 14Nov2018 at 15:25:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 96 processors MPI processes distributed on 4 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 24 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./tmp/Ni-100-Perfect-N2H4-G-Bridge.save/ file Ni.revpbe-n-rrkjus.UPF: wavefunction(s) 3D renormalized Message from routine read_upf:: Pseudo file /mnt/lustre/users/emenkah/pseudo/N.revpbe-n-rrkjus_psl.0.1.UPF has been successfully fixed on the fly. To avoid this message in the future you can permanently fix your pseudo files following instructions given in: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md Message from routine read_upf:: Pseudo file /mnt/lustre/users/emenkah/pseudo/H.revpbe-rrkjus_psl.0.1.UPF has been successfully fixed on the fly. To avoid this message in the future you can permanently fix your pseudo files following instructions given in: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 Ni 2.952 374.666 N 2.640 42.670 H 1.892 4.857 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 205 81 21 46953 11867 1641 Max 206 84 22 46973 11874 1662 Sum 4921 1969 517 1127079 284889 39661 Title: Ni-100-2x2-Perfect-N2H4-G-Bridge bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 10193.1126 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 3 number of electrons = 494.00 number of Kohn-Sham states= 300 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 350.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = REVPBE ( 1 4 4 4 0 0) nstep = 50 celldm(1)= 13.288159 celldm(2)= 0.000000 celldm(3)= 4.344225 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 7.031792 0.000000 0.000000 ) a(2) = ( -0.000001 7.031792 0.000000 ) a(3) = ( -0.000001 -0.000001 30.547688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.142211 0.000000 0.000000 ) b(2) = ( 0.000000 0.142211 0.000000 ) b(3) = ( 0.000000 0.000000 0.032736 ) PseudoPot. # 1 for Ni read from file: /mnt/lustre/users/emenkah/pseudo/Ni.revpbe-n-rrkjus.UPF MD5 check sum: 38152279f6773807caa24b4d46840233 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1195 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /mnt/lustre/users/emenkah/pseudo/N.revpbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 016363ee460248bf1113897d0781aa64 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /mnt/lustre/users/emenkah/pseudo/H.revpbe-rrkjus_psl.0.1.UPF MD5 check sum: ae1c32be03495d0c3f7f422a5f63f452 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) N 5.00 14.00000 N ( 1.00) H 1.00 1.00000 H ( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 N 0.000 H 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 3.5198016 3.5198019 0.0285387 ) 2 Ni tau( 2) = ( 1.7618515 1.7618517 0.0285438 ) 3 Ni tau( 3) = ( 1.7618504 3.5197987 1.7384442 ) 4 Ni tau( 4) = ( 3.5197985 1.7618507 1.7384442 ) 5 Ni tau( 5) = ( 3.5198000 3.5198004 3.5108636 ) 6 Ni tau( 6) = ( 1.7618514 1.7618516 3.5108578 ) 7 Ni tau( 7) = ( 1.7628020 3.5266017 5.2153162 ) 8 Ni tau( 8) = ( 3.5172016 1.7650733 5.2114317 ) 9 Ni tau( 9) = ( 3.5261714 3.5196951 6.9363028 ) 10 Ni tau( 10) = ( 1.7861419 1.7755996 6.9477273 ) 11 Ni tau( 11) = ( 1.7183292 3.5747647 8.5917494 ) 12 Ni tau( 12) = ( 3.5024189 1.7999239 8.7424554 ) 13 Ni tau( 13) = ( 3.5198015 7.0356935 0.0285395 ) 14 Ni tau( 14) = ( 1.7618509 5.2777489 0.0285398 ) 15 Ni tau( 15) = ( 1.7618500 7.0356959 1.7384404 ) 16 Ni tau( 16) = ( 3.5197983 5.2777461 1.7384494 ) 17 Ni tau( 17) = ( 3.5197995 7.0356914 3.5108605 ) 18 Ni tau( 18) = ( 1.7618512 5.2777414 3.5108605 ) 19 Ni tau( 19) = ( 1.7626213 7.0514602 5.2166968 ) 20 Ni tau( 20) = ( 3.5177698 5.2819497 5.2037559 ) 21 Ni tau( 21) = ( 3.5209090 7.0694451 6.9403447 ) 22 Ni tau( 22) = ( 1.7728226 5.2913010 6.9237148 ) 23 Ni tau( 23) = ( 1.7575331 7.0274216 8.6156095 ) 24 Ni tau( 24) = ( 3.5396138 5.2842386 8.6121585 ) 25 Ni tau( 25) = ( 7.0356932 3.5198022 0.0285395 ) 26 Ni tau( 26) = ( 5.2777487 1.7618514 0.0285398 ) 27 Ni tau( 27) = ( 5.2777457 3.5197989 1.7384494 ) 28 Ni tau( 28) = ( 7.0356957 1.7618507 1.7384404 ) 29 Ni tau( 29) = ( 7.0356910 3.5198002 3.5108605 ) 30 Ni tau( 30) = ( 5.2777412 1.7618517 3.5108605 ) 31 Ni tau( 31) = ( 5.2743452 3.5215802 5.2047663 ) 32 Ni tau( 32) = ( 7.0382277 1.7708629 5.2119407 ) 33 Ni tau( 33) = ( 7.0338891 3.5324343 6.9187626 ) 34 Ni tau( 34) = ( 5.2625400 1.7724080 6.9330103 ) 35 Ni tau( 35) = ( 5.3263128 3.5343611 8.5928824 ) 36 Ni tau( 36) = ( 7.0518702 1.7628831 8.6165341 ) 37 Ni tau( 37) = ( 7.0356926 7.0356933 0.0285407 ) 38 Ni tau( 38) = ( 5.2777485 5.2777491 0.0285354 ) 39 Ni tau( 39) = ( 5.2777455 7.0356957 1.7384451 ) 40 Ni tau( 40) = ( 7.0356951 5.2777462 1.7384451 ) 41 Ni tau( 41) = ( 7.0356908 7.0356915 3.5108573 ) 42 Ni tau( 42) = ( 5.2777407 5.2777412 3.5108634 ) 43 Ni tau( 43) = ( 5.2796805 7.0438505 5.2104047 ) 44 Ni tau( 44) = ( 7.0414958 5.2879844 5.2094919 ) 45 Ni tau( 45) = ( 7.0393142 7.0610413 6.9208871 ) 46 Ni tau( 46) = ( 5.2653744 5.2776131 6.9196957 ) 47 Ni tau( 47) = ( 5.2792093 7.0539045 8.5963655 ) 48 Ni tau( 48) = ( 7.0195894 5.3162152 8.5947124 ) 49 N tau( 49) = ( 3.5533713 1.9864770 10.7599694 ) 50 N tau( 50) = ( 2.4976131 2.7757853 11.3780825 ) 51 H tau( 51) = ( 4.4511840 2.4446682 10.9625705 ) 52 H tau( 52) = ( 3.5968457 1.0279165 11.1362030 ) 53 H tau( 53) = ( 2.4456273 2.5670626 12.3864538 ) 54 H tau( 54) = ( 1.6218147 2.4815076 10.9205657 ) number of k points= 5 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111 k( 2) = ( 0.0000000 0.0474038 0.0000000), wk = 0.2222222 k( 3) = ( 0.0474038 0.0474038 0.0000000), wk = 0.2222222 k( 4) = ( 0.0474038 0.0000000 0.0000000), wk = 0.2222222 k( 5) = ( -0.0474038 0.0474037 -0.0000000), wk = 0.2222222 Dense grid: 1127079 G-vectors FFT dimensions: ( 80, 80, 360) Smooth grid: 284889 G-vectors FFT dimensions: ( 54, 54, 225) Estimated max dynamical RAM per process > 188.34 MB Estimated total dynamical RAM > 17.66 GB Generating pointlists ... new r_m : 0.8360 (alat units) 1.5799 (a.u.) for type 1 new r_m : 0.4241 (alat units) 0.8014 (a.u.) for type 2 new r_m : 0.4241 (alat units) 0.8014 (a.u.) for type 3 The initial density is read from file : ./tmp/Ni-100-Perfect-N2H4-G-Bridge.save/charge-density.dat negative rho (up, down): 6.842E-04 5.321E-04 Starting wfcs from file total cpu time spent up to now is 7.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 1.0 negative rho (up, down): 6.680E-04 5.195E-04 total cpu time spent up to now is 32.7 secs total energy = -4875.92900488 Ry Harris-Foulkes estimate = -4875.92931112 Ry estimated scf accuracy < 0.00114645 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.1 negative rho (up, down): 6.650E-04 5.173E-04 total cpu time spent up to now is 41.0 secs total energy = -4875.92782251 Ry Harris-Foulkes estimate = -4875.93030012 Ry estimated scf accuracy < 0.10668637 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 1.5 negative rho (up, down): 6.693E-04 5.258E-04 total cpu time spent up to now is 48.6 secs total energy = -4875.92772517 Ry Harris-Foulkes estimate = -4875.93075694 Ry estimated scf accuracy < 0.33493892 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.0 negative rho (up, down): 6.728E-04 5.322E-04 total cpu time spent up to now is 56.5 secs total energy = -4875.92921600 Ry Harris-Foulkes estimate = -4875.92927718 Ry estimated scf accuracy < 0.00094664 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 1.0 negative rho (up, down): 6.745E-04 5.363E-04 total cpu time spent up to now is 63.6 secs total energy = -4875.92920463 Ry Harris-Foulkes estimate = -4875.92929100 Ry estimated scf accuracy < 0.00277516 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 1.0 negative rho (up, down): 6.463E-04 5.049E-04 total cpu time spent up to now is 70.7 secs total energy = -4875.92922274 Ry Harris-Foulkes estimate = -4875.92929346 Ry estimated scf accuracy < 0.00226555 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 4.976E-04 total cpu time spent up to now is 77.8 secs total energy = -4875.92923614 Ry Harris-Foulkes estimate = -4875.92929393 Ry estimated scf accuracy < 0.00106956 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 1.0 negative rho (up, down): 6.354E-04 4.956E-04 total cpu time spent up to now is 85.0 secs total energy = -4875.92926537 Ry Harris-Foulkes estimate = -4875.92927182 Ry estimated scf accuracy < 0.00009436 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 1.0 negative rho (up, down): 6.297E-04 4.919E-04 total cpu time spent up to now is 92.1 secs total energy = -4875.92926986 Ry Harris-Foulkes estimate = -4875.92927583 Ry estimated scf accuracy < 0.00015463 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.915E-04 total cpu time spent up to now is 99.2 secs total energy = -4875.92927223 Ry Harris-Foulkes estimate = -4875.92927702 Ry estimated scf accuracy < 0.00007190 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.910E-04 total cpu time spent up to now is 106.3 secs total energy = -4875.92927541 Ry Harris-Foulkes estimate = -4875.92927613 Ry estimated scf accuracy < 0.00001982 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 2.0 negative rho (up, down): 6.263E-04 4.910E-04 total cpu time spent up to now is 114.2 secs total energy = -4875.92927479 Ry Harris-Foulkes estimate = -4875.92927825 Ry estimated scf accuracy < 0.00006448 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.258E-04 4.910E-04 total cpu time spent up to now is 121.5 secs total energy = -4875.92927210 Ry Harris-Foulkes estimate = -4875.92928175 Ry estimated scf accuracy < 0.00111341 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.910E-04 total cpu time spent up to now is 128.7 secs total energy = -4875.92927697 Ry Harris-Foulkes estimate = -4875.92927783 Ry estimated scf accuracy < 0.00003185 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.910E-04 total cpu time spent up to now is 135.8 secs total energy = -4875.92927726 Ry Harris-Foulkes estimate = -4875.92927779 Ry estimated scf accuracy < 0.00000967 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.910E-04 total cpu time spent up to now is 143.1 secs total energy = -4875.92927669 Ry Harris-Foulkes estimate = -4875.92927861 Ry estimated scf accuracy < 0.00008359 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.0 negative rho (up, down): 6.250E-04 4.910E-04 total cpu time spent up to now is 150.3 secs total energy = -4875.92927757 Ry Harris-Foulkes estimate = -4875.92927787 Ry estimated scf accuracy < 0.00000611 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.910E-04 total cpu time spent up to now is 157.4 secs total energy = -4875.92927773 Ry Harris-Foulkes estimate = -4875.92927780 Ry estimated scf accuracy < 0.00000108 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.911E-04 total cpu time spent up to now is 164.6 secs total energy = -4875.92927772 Ry Harris-Foulkes estimate = -4875.92927784 Ry estimated scf accuracy < 0.00000235 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.912E-04 total cpu time spent up to now is 171.7 secs total energy = -4875.92927776 Ry Harris-Foulkes estimate = -4875.92927784 Ry estimated scf accuracy < 0.00000145 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.912E-04 total cpu time spent up to now is 178.9 secs total energy = -4875.92927780 Ry Harris-Foulkes estimate = -4875.92927782 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.912E-04 total cpu time spent up to now is 186.1 secs total energy = -4875.92927780 Ry Harris-Foulkes estimate = -4875.92927783 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 1.4 negative rho (up, down): 6.247E-04 4.912E-04 total cpu time spent up to now is 193.5 secs total energy = -4875.92927780 Ry Harris-Foulkes estimate = -4875.92927783 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.912E-04 total cpu time spent up to now is 200.7 secs total energy = -4875.92927780 Ry Harris-Foulkes estimate = -4875.92927783 Ry estimated scf accuracy < 0.00000226 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.911E-04 total cpu time spent up to now is 207.9 secs total energy = -4875.92927781 Ry Harris-Foulkes estimate = -4875.92927782 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.911E-04 total cpu time spent up to now is 214.9 secs total energy = -4875.92927781 Ry Harris-Foulkes estimate = -4875.92927782 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.911E-04 total cpu time spent up to now is 222.1 secs total energy = -4875.92927781 Ry Harris-Foulkes estimate = -4875.92927783 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.911E-04 total cpu time spent up to now is 229.2 secs total energy = -4875.92927782 Ry Harris-Foulkes estimate = -4875.92927782 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.911E-04 total cpu time spent up to now is 236.4 secs total energy = -4875.92927782 Ry Harris-Foulkes estimate = -4875.92927782 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.97E-12, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.910E-04 total cpu time spent up to now is 243.6 secs total energy = -4875.92927782 Ry Harris-Foulkes estimate = -4875.92927783 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.97E-12, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.909E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7294 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6625 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6654 constr: 0.0000 atom: 5 charge: 7.6871 magn: 0.6256 constr: 0.0000 atom: 6 charge: 7.6867 magn: 0.6322 constr: 0.0000 atom: 7 charge: 7.6922 magn: 0.6210 constr: 0.0000 atom: 8 charge: 7.6925 magn: 0.6325 constr: 0.0000 atom: 9 charge: 7.6872 magn: 0.6540 constr: 0.0000 atom: 10 charge: 7.6873 magn: 0.6489 constr: 0.0000 atom: 11 charge: 7.6883 magn: 0.7108 constr: 0.0000 atom: 12 charge: 7.6702 magn: 0.5983 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7307 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7306 constr: 0.0000 atom: 15 charge: 7.6806 magn: 0.6621 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6556 constr: 0.0000 atom: 17 charge: 7.6867 magn: 0.6291 constr: 0.0000 atom: 18 charge: 7.6868 magn: 0.6192 constr: 0.0000 atom: 19 charge: 7.6922 magn: 0.6226 constr: 0.0000 atom: 20 charge: 7.6917 magn: 0.6308 constr: 0.0000 atom: 21 charge: 7.6870 magn: 0.6457 constr: 0.0000 atom: 22 charge: 7.6903 magn: 0.6479 constr: 0.0000 atom: 23 charge: 7.6838 magn: 0.7182 constr: 0.0000 atom: 24 charge: 7.6828 magn: 0.7082 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7339 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6566 constr: 0.0000 atom: 29 charge: 7.6868 magn: 0.6225 constr: 0.0000 atom: 30 charge: 7.6867 magn: 0.6334 constr: 0.0000 atom: 31 charge: 7.6930 magn: 0.6178 constr: 0.0000 atom: 32 charge: 7.6916 magn: 0.6335 constr: 0.0000 atom: 33 charge: 7.6910 magn: 0.6515 constr: 0.0000 atom: 34 charge: 7.6882 magn: 0.6471 constr: 0.0000 atom: 35 charge: 7.6888 magn: 0.7043 constr: 0.0000 atom: 36 charge: 7.6825 magn: 0.6971 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7327 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7319 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6616 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6551 constr: 0.0000 atom: 41 charge: 7.6867 magn: 0.6236 constr: 0.0000 atom: 42 charge: 7.6869 magn: 0.6213 constr: 0.0000 atom: 43 charge: 7.6919 magn: 0.6216 constr: 0.0000 atom: 44 charge: 7.6913 magn: 0.6341 constr: 0.0000 atom: 45 charge: 7.6900 magn: 0.6483 constr: 0.0000 atom: 46 charge: 7.6904 magn: 0.6488 constr: 0.0000 atom: 47 charge: 7.6845 magn: 0.7189 constr: 0.0000 atom: 48 charge: 7.6838 magn: 0.7203 constr: 0.0000 atom: 49 charge: 1.3381 magn: 0.0076 constr: 0.0000 atom: 50 charge: 1.3392 magn: -0.0019 constr: 0.0000 atom: 51 charge: 0.4492 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.4497 magn: -0.0003 constr: 0.0000 atom: 53 charge: 0.4518 magn: 0.0004 constr: 0.0000 atom: 54 charge: 0.4457 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 250.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5973 -13.5227 -7.2764 -7.0843 -6.5673 -5.9865 -5.5878 -4.2734 -3.7365 -3.7282 -3.7229 -3.7165 -3.0829 -2.9776 -2.9732 -2.9653 -2.8960 -2.6598 -2.4712 -2.4675 -2.4604 -2.4577 -2.2856 -2.2552 -2.2537 -2.2017 -2.2013 -2.1996 -2.1564 -2.1561 -2.0703 -2.0672 -2.0652 -1.9931 -1.8138 -1.8041 -1.7917 -1.7582 -1.7579 -1.5796 -1.5355 -1.5328 -1.5327 -1.4632 -1.4123 -1.4095 -1.4060 -1.3912 -1.3907 -1.3774 -1.2722 -1.2703 -1.2604 -1.2595 -1.2437 -1.2370 -1.0699 -0.9741 -0.9724 -0.9693 -0.9663 -0.9620 -0.9607 -0.9580 -0.9568 -0.8311 -0.8286 -0.8249 -0.8192 -0.8167 -0.8133 -0.8089 -0.8047 -0.8029 -0.7972 -0.7426 -0.7387 -0.7374 -0.7348 -0.7176 -0.7174 -0.7108 -0.6837 -0.6245 -0.6243 -0.6230 -0.6203 -0.5630 -0.5366 -0.4499 -0.4456 -0.4437 -0.4234 -0.3895 -0.3881 -0.3851 -0.3832 -0.2560 -0.2535 -0.2514 -0.2470 -0.2196 -0.1964 -0.1873 -0.1828 -0.1724 -0.1081 -0.0981 -0.0943 -0.0925 -0.0909 -0.0875 -0.0851 -0.0825 -0.0174 -0.0143 -0.0088 0.0012 0.0108 0.0295 0.0358 0.0415 0.0463 0.1223 0.1310 0.1389 0.1414 0.1460 0.1519 0.1615 0.1829 0.2873 0.2896 0.2931 0.3146 0.3325 0.3329 0.4768 0.4838 0.4878 0.5043 0.5145 0.5596 0.5869 0.5875 0.5879 0.5880 0.5994 0.6045 0.6494 0.6544 0.6561 0.6703 0.6733 0.6803 0.6820 0.6892 0.7084 0.7610 0.7631 0.7795 0.8075 0.8076 0.8180 0.8416 0.8627 0.8659 0.8665 0.8766 0.8937 0.8994 0.9019 0.9033 0.9038 0.9372 0.9442 0.9686 0.9704 0.9814 0.9887 0.9947 0.9975 1.0049 1.0084 1.0570 1.0772 1.0788 1.0819 1.1064 1.1071 1.1142 1.1163 1.1294 1.1541 1.1608 1.1620 1.1694 1.2198 1.2614 1.2687 1.2758 1.3110 1.3173 1.3288 1.3336 1.3356 1.3376 1.3401 1.3439 1.3462 1.3511 1.4420 1.4914 1.4964 1.4977 1.5129 1.5290 1.5316 1.5351 1.5540 1.5930 1.6045 1.6446 1.6462 1.6691 1.6774 1.6790 1.6815 1.6943 1.6988 1.7000 1.7365 1.7375 1.7527 1.7645 1.7670 1.8251 1.8312 1.8349 1.8464 1.8486 1.8543 1.8558 1.8586 1.8620 1.8637 1.8829 1.9548 1.9556 1.9662 1.9719 1.9736 1.9776 1.9803 1.9813 2.0059 2.0064 2.0505 2.2367 2.2430 2.5769 2.5835 2.5903 2.6265 2.6330 2.6485 2.6587 2.7348 3.1987 3.2185 3.2241 3.2370 3.3107 3.3689 3.3828 3.3968 3.4009 3.7045 3.7140 3.7299 3.9160 4.3321 5.0519 5.2766 5.2843 5.2864 5.3058 5.3477 5.5770 6.0166 6.5250 6.5537 6.6813 6.8323 6.8366 6.9227 6.9619 6.9712 6.9714 7.0842 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5973 -13.5229 -7.2785 -7.0824 -6.2202 -5.9654 -5.2668 -5.1863 -4.3172 -3.9697 -3.4781 -3.4724 -3.1553 -2.9320 -2.8502 -2.8398 -2.8352 -2.7306 -2.5913 -2.5813 -2.5417 -2.5018 -2.2972 -2.2844 -2.2377 -2.1600 -2.1336 -2.0760 -2.0729 -1.9741 -1.9539 -1.9423 -1.9260 -1.8906 -1.7483 -1.6974 -1.6759 -1.6544 -1.6437 -1.6201 -1.6038 -1.5972 -1.5830 -1.4934 -1.4693 -1.4063 -1.3709 -1.3663 -1.3619 -1.3607 -1.3494 -1.3236 -1.3080 -1.2689 -1.2620 -1.2475 -1.2161 -1.2084 -1.1870 -1.1718 -1.1679 -1.1566 -1.1053 -1.0900 -1.0781 -1.0026 -0.9204 -0.9125 -0.8458 -0.8394 -0.8025 -0.7907 -0.7879 -0.7848 -0.7798 -0.7756 -0.7706 -0.7630 -0.7177 -0.6138 -0.6027 -0.5657 -0.5643 -0.5369 -0.5223 -0.5118 -0.4860 -0.4801 -0.4281 -0.4187 -0.3916 -0.3872 -0.3866 -0.3837 -0.3616 -0.3550 -0.3349 -0.3200 -0.2807 -0.2459 -0.2398 -0.1781 -0.1326 -0.1278 -0.1124 -0.1108 -0.1048 -0.0980 -0.0841 -0.0819 -0.0755 -0.0665 -0.0279 -0.0169 0.0185 0.0312 0.0407 0.0623 0.0650 0.0902 0.1028 0.1140 0.1196 0.1272 0.1278 0.1326 0.1654 0.1776 0.2267 0.2393 0.2523 0.2582 0.2627 0.2719 0.2833 0.2867 0.3099 0.3150 0.3367 0.4255 0.4327 0.4510 0.4585 0.4793 0.4804 0.4857 0.4937 0.4977 0.5048 0.5222 0.5304 0.5347 0.5660 0.5686 0.6296 0.6900 0.6946 0.7125 0.7175 0.7219 0.7360 0.7438 0.7487 0.7524 0.7538 0.7655 0.7762 0.7994 0.8779 0.8927 0.8983 0.8997 0.9372 0.9462 0.9526 0.9637 1.0168 1.0249 1.0271 1.0384 1.0530 1.0721 1.0956 1.1149 1.1207 1.1410 1.1472 1.1609 1.2041 1.2174 1.2401 1.2467 1.2540 1.2665 1.2786 1.2817 1.2920 1.3054 1.3114 1.3162 1.3340 1.3478 1.3690 1.3778 1.3804 1.3900 1.3938 1.4003 1.4148 1.4697 1.4759 1.4876 1.4938 1.5025 1.5070 1.5125 1.5172 1.5489 1.5647 1.5662 1.5950 1.5968 1.6012 1.6063 1.6412 1.6612 1.6668 1.6726 1.6745 1.6783 1.6921 1.6974 1.7030 1.7131 1.7201 1.7253 1.7350 1.7537 1.7603 1.7774 1.7809 1.7869 1.7881 1.7937 1.8030 1.8207 1.8233 1.8562 1.8597 1.8672 1.8690 1.8849 1.9041 1.9560 1.9780 1.9835 2.0062 2.0176 2.0782 2.2569 2.2632 2.3041 2.3097 2.4559 2.4632 2.5051 2.5357 2.5444 2.7213 2.9349 3.4862 3.5354 3.6901 3.7184 3.7571 3.8319 4.0229 4.1588 4.7085 4.7905 4.9534 5.0661 5.0725 5.1018 5.2708 5.3304 5.4180 5.6295 5.7602 6.1631 6.2013 6.3682 6.6342 6.7885 6.8657 6.9476 7.0113 7.0961 7.2777 7.3329 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5971 -13.5236 -7.2798 -7.0838 -5.9815 -5.8402 -4.9512 -4.8794 -4.8720 -4.0672 -4.0510 -4.0045 -3.7004 -3.3752 -3.0655 -2.9717 -2.7365 -2.5846 -2.3801 -2.3163 -2.3086 -2.0728 -2.0523 -2.0513 -2.0450 -2.0027 -1.9716 -1.9485 -1.9114 -1.9066 -1.8815 -1.8707 -1.8390 -1.8009 -1.6615 -1.6572 -1.6337 -1.6225 -1.5962 -1.5944 -1.5718 -1.5187 -1.5088 -1.4959 -1.4856 -1.4842 -1.4595 -1.4454 -1.4268 -1.4250 -1.4118 -1.3931 -1.3646 -1.3627 -1.3572 -1.3513 -1.3083 -1.2764 -1.2712 -1.2531 -1.1989 -1.1979 -1.0651 -1.0643 -1.0329 -1.0305 -1.0112 -0.9436 -0.9373 -0.9030 -0.8881 -0.8811 -0.8294 -0.8173 -0.8170 -0.7888 -0.7553 -0.7471 -0.6168 -0.6092 -0.5974 -0.5942 -0.5909 -0.5858 -0.5715 -0.5281 -0.5107 -0.4894 -0.4848 -0.4823 -0.4576 -0.4224 -0.4048 -0.4040 -0.3015 -0.2721 -0.2695 -0.2099 -0.1857 -0.1813 -0.1716 -0.1384 -0.1311 -0.1285 -0.1088 -0.1018 -0.0953 -0.0712 -0.0597 -0.0382 -0.0366 -0.0302 -0.0291 -0.0264 0.0577 0.0592 0.0675 0.0763 0.1056 0.1171 0.1258 0.1296 0.1375 0.1439 0.1505 0.1709 0.1766 0.1795 0.1948 0.2126 0.2342 0.2427 0.2455 0.2612 0.2727 0.2896 0.3012 0.3046 0.3158 0.3289 0.3890 0.4239 0.4308 0.4449 0.4529 0.4736 0.4769 0.5023 0.5195 0.5318 0.5442 0.5449 0.5496 0.5556 0.5619 0.5772 0.5867 0.6376 0.6865 0.7010 0.7425 0.7483 0.7503 0.7677 0.7769 0.7831 0.7903 0.7914 0.7975 0.8057 0.8085 0.8498 0.8789 0.8893 0.9020 0.9167 0.9509 0.9676 0.9700 0.9738 0.9828 1.0489 1.0594 1.0682 1.0722 1.0764 1.1076 1.1392 1.1450 1.1485 1.1880 1.1952 1.1998 1.2028 1.2121 1.2146 1.2189 1.2231 1.2496 1.2678 1.2700 1.3113 1.3194 1.3702 1.3742 1.3797 1.3868 1.3937 1.3993 1.4281 1.4391 1.4483 1.4510 1.4544 1.4682 1.4821 1.4884 1.4999 1.5097 1.5227 1.5558 1.5792 1.6045 1.6177 1.6322 1.6374 1.6809 1.7033 1.7053 1.7209 1.7296 1.7407 1.7421 1.7461 1.7622 1.7720 1.7736 1.7789 1.7842 1.7906 1.8065 1.8285 1.8433 1.8444 1.8532 1.8568 1.8618 1.8648 1.8713 1.8751 1.8790 1.8827 1.8889 1.8952 1.8970 1.9267 1.9610 1.9682 1.9754 2.0278 2.4565 2.5242 2.5711 2.5732 2.6855 3.0256 3.2366 3.2532 3.6769 3.6813 3.8836 3.9948 4.0072 4.0146 4.2643 4.2912 4.3643 4.3808 4.3982 4.5560 4.5631 4.6184 5.3184 5.4458 5.6019 5.6088 5.6299 5.6469 5.7283 6.0155 6.0446 6.0478 6.2317 6.4841 6.5299 6.5520 6.6212 6.7192 6.9041 6.9223 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5972 -13.5236 -7.2779 -7.0850 -6.2181 -5.9535 -5.2689 -5.1879 -4.3209 -3.9728 -3.4779 -3.4701 -3.1683 -2.9129 -2.8529 -2.8388 -2.8329 -2.7372 -2.5908 -2.5809 -2.5423 -2.4940 -2.2969 -2.2852 -2.2357 -2.1587 -2.1380 -2.0790 -2.0750 -1.9751 -1.9517 -1.9419 -1.9292 -1.8839 -1.7456 -1.6980 -1.6757 -1.6545 -1.6433 -1.6190 -1.6097 -1.5977 -1.5825 -1.4923 -1.4724 -1.4070 -1.3702 -1.3658 -1.3629 -1.3620 -1.3463 -1.3235 -1.3077 -1.2698 -1.2615 -1.2498 -1.2175 -1.2057 -1.1884 -1.1738 -1.1672 -1.1569 -1.1066 -1.0901 -1.0781 -1.0029 -0.9209 -0.9118 -0.8456 -0.8408 -0.8020 -0.7935 -0.7893 -0.7870 -0.7784 -0.7743 -0.7694 -0.7612 -0.7181 -0.6131 -0.6020 -0.5694 -0.5582 -0.5356 -0.5244 -0.5118 -0.4871 -0.4769 -0.4281 -0.4205 -0.3918 -0.3894 -0.3865 -0.3783 -0.3620 -0.3552 -0.3347 -0.3221 -0.2824 -0.2462 -0.2397 -0.1778 -0.1324 -0.1275 -0.1128 -0.1091 -0.1074 -0.0990 -0.0859 -0.0835 -0.0740 -0.0681 -0.0266 -0.0174 0.0162 0.0301 0.0412 0.0637 0.0654 0.0867 0.1056 0.1155 0.1223 0.1257 0.1289 0.1330 0.1661 0.1748 0.2227 0.2400 0.2521 0.2564 0.2622 0.2716 0.2844 0.2867 0.3071 0.3172 0.3370 0.4246 0.4338 0.4512 0.4580 0.4765 0.4796 0.4887 0.4915 0.4972 0.5035 0.5222 0.5321 0.5329 0.5669 0.5709 0.6317 0.6900 0.7011 0.7116 0.7174 0.7213 0.7382 0.7429 0.7489 0.7529 0.7549 0.7640 0.7753 0.7974 0.8766 0.8921 0.8972 0.9007 0.9368 0.9424 0.9536 0.9690 1.0170 1.0249 1.0283 1.0384 1.0539 1.0716 1.0959 1.1182 1.1203 1.1344 1.1506 1.1611 1.2048 1.2184 1.2388 1.2467 1.2549 1.2653 1.2796 1.2842 1.2920 1.3037 1.3119 1.3168 1.3279 1.3466 1.3687 1.3785 1.3803 1.3889 1.3938 1.4014 1.4147 1.4686 1.4759 1.4866 1.4936 1.5013 1.5075 1.5113 1.5174 1.5487 1.5670 1.5714 1.5949 1.5974 1.6008 1.6040 1.6407 1.6612 1.6656 1.6726 1.6751 1.6780 1.6927 1.6961 1.7029 1.7125 1.7202 1.7260 1.7373 1.7523 1.7616 1.7771 1.7799 1.7867 1.7878 1.7930 1.8031 1.8161 1.8233 1.8561 1.8636 1.8680 1.8685 1.8838 1.9042 1.9569 1.9775 1.9827 2.0092 2.0182 2.0783 2.2556 2.2651 2.3037 2.3093 2.4528 2.4651 2.4909 2.5427 2.5522 2.7158 2.9384 3.4959 3.5239 3.6940 3.7133 3.7558 3.8124 4.0143 4.1721 4.7226 4.7737 4.9619 5.0629 5.0734 5.1027 5.2009 5.3456 5.4416 5.5954 5.7704 6.1568 6.1854 6.3555 6.6346 6.8246 6.8660 6.9056 7.0205 7.1359 7.2895 7.3325 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5971 -13.5236 -7.2797 -7.0837 -5.9794 -5.8427 -4.9534 -4.8758 -4.8738 -4.0592 -4.0542 -4.0056 -3.7047 -3.3787 -3.0492 -2.9742 -2.7543 -2.5791 -2.3785 -2.3189 -2.3045 -2.0735 -2.0521 -2.0514 -2.0447 -2.0010 -1.9727 -1.9492 -1.9115 -1.9062 -1.8841 -1.8670 -1.8390 -1.8010 -1.6613 -1.6577 -1.6308 -1.6257 -1.5956 -1.5946 -1.5715 -1.5162 -1.5069 -1.4982 -1.4867 -1.4842 -1.4602 -1.4466 -1.4260 -1.4237 -1.4119 -1.3943 -1.3645 -1.3630 -1.3571 -1.3512 -1.3079 -1.2767 -1.2713 -1.2524 -1.2004 -1.1967 -1.0665 -1.0629 -1.0336 -1.0298 -1.0112 -0.9426 -0.9383 -0.9030 -0.8874 -0.8818 -0.8313 -0.8172 -0.8146 -0.7887 -0.7535 -0.7475 -0.6168 -0.6103 -0.5962 -0.5944 -0.5911 -0.5846 -0.5714 -0.5319 -0.5095 -0.4901 -0.4855 -0.4833 -0.4618 -0.4223 -0.4046 -0.4042 -0.2988 -0.2735 -0.2691 -0.2107 -0.1890 -0.1799 -0.1713 -0.1366 -0.1319 -0.1267 -0.1082 -0.1042 -0.0954 -0.0736 -0.0582 -0.0382 -0.0366 -0.0297 -0.0278 -0.0255 0.0562 0.0579 0.0685 0.0826 0.1065 0.1166 0.1248 0.1281 0.1343 0.1432 0.1462 0.1725 0.1756 0.1790 0.1989 0.2120 0.2349 0.2423 0.2442 0.2629 0.2722 0.2966 0.3019 0.3062 0.3158 0.3280 0.3881 0.4188 0.4311 0.4447 0.4514 0.4750 0.4793 0.5064 0.5208 0.5348 0.5446 0.5452 0.5494 0.5548 0.5621 0.5772 0.5818 0.6338 0.6866 0.7008 0.7453 0.7472 0.7539 0.7671 0.7754 0.7841 0.7882 0.7956 0.8004 0.8042 0.8114 0.8487 0.8795 0.8864 0.9054 0.9153 0.9537 0.9678 0.9713 0.9723 0.9825 1.0504 1.0565 1.0670 1.0709 1.0764 1.1063 1.1394 1.1455 1.1493 1.1842 1.1940 1.1977 1.1997 1.2117 1.2183 1.2206 1.2226 1.2480 1.2649 1.2692 1.3123 1.3180 1.3706 1.3726 1.3857 1.3924 1.3939 1.3993 1.4277 1.4426 1.4485 1.4510 1.4554 1.4626 1.4819 1.4902 1.5004 1.5060 1.5187 1.5553 1.5790 1.6079 1.6178 1.6350 1.6383 1.6810 1.7022 1.7037 1.7169 1.7291 1.7406 1.7428 1.7476 1.7639 1.7713 1.7728 1.7780 1.7848 1.7898 1.8035 1.8283 1.8428 1.8448 1.8541 1.8582 1.8615 1.8634 1.8714 1.8761 1.8790 1.8826 1.8906 1.8950 1.8968 1.9271 1.9608 1.9658 1.9755 2.0262 2.4511 2.5308 2.5687 2.5728 2.6913 3.0118 3.2350 3.2512 3.6780 3.6816 3.8830 3.9983 4.0138 4.0462 4.2628 4.2824 4.3557 4.3961 4.4130 4.5382 4.5591 4.5783 5.3190 5.5038 5.5989 5.6160 5.6278 5.6482 5.7687 6.0028 6.0444 6.0613 6.1817 6.4204 6.5358 6.5564 6.6140 6.7233 6.9173 6.9227 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5876 -13.5184 -7.2718 -7.0783 -6.6176 -5.9913 -5.6321 -4.3063 -3.7427 -3.7372 -3.7319 -3.7254 -3.0450 -2.9564 -2.9521 -2.9442 -2.8508 -2.5558 -2.1303 -2.1296 -2.1130 -2.1113 -2.0103 -1.9625 -1.9588 -1.9558 -1.9460 -1.9444 -1.9313 -1.9029 -1.8986 -1.8893 -1.8884 -1.8472 -1.4241 -1.4067 -1.2727 -1.2449 -1.2190 -1.2118 -1.2106 -1.1992 -1.1991 -1.0978 -1.0968 -1.0923 -1.0447 -0.9037 -0.9026 -0.8998 -0.8913 -0.8725 -0.8255 -0.8248 -0.8043 -0.7534 -0.5982 -0.5917 -0.5909 -0.5739 -0.5000 -0.4689 -0.3785 -0.3753 -0.3712 -0.3657 -0.2916 -0.2877 -0.2796 -0.2761 -0.2646 -0.2606 -0.2587 -0.2531 -0.2452 -0.2332 -0.1957 -0.1921 -0.1809 -0.1575 -0.1410 -0.1406 -0.1386 -0.1190 -0.0728 -0.0727 -0.0725 -0.0711 0.0582 0.0632 0.0654 0.0786 0.0911 0.0942 0.0966 0.0996 0.1011 0.2700 0.2714 0.2962 0.2974 0.3503 0.3688 0.3762 0.3788 0.4281 0.4374 0.4491 0.4507 0.4771 0.4869 0.4871 0.4962 0.5016 0.5853 0.5905 0.5954 0.5984 0.6060 0.6109 0.6785 0.7027 0.7064 0.7090 0.7130 0.7141 0.7170 0.7654 0.7672 0.7745 0.7942 0.8944 0.9032 0.9096 0.9295 0.9313 0.9324 0.9399 0.9530 1.0419 1.0437 1.1153 1.1714 1.2360 1.2509 1.2605 1.2730 1.2773 1.3021 1.3028 1.3029 1.3039 1.3097 1.3217 1.3401 1.3439 1.3545 1.3668 1.3674 1.3840 1.3853 1.4020 1.4316 1.4647 1.4679 1.4696 1.4704 1.4831 1.4860 1.4992 1.5388 1.5411 1.5569 1.5827 1.5884 1.5908 1.6055 1.6081 1.6111 1.6153 1.6464 1.6640 1.6671 1.6686 1.7028 1.7093 1.7117 1.7244 1.7317 1.7439 1.7511 1.7585 1.7661 1.7924 1.8077 1.8098 1.8118 1.8158 1.8684 1.8738 1.9136 1.9205 1.9271 1.9484 1.9549 2.0169 2.0409 2.0477 2.0667 2.0716 2.0768 2.0794 2.0809 2.0842 2.0917 2.0938 2.1146 2.1537 2.1580 2.1654 2.2127 2.2447 2.2812 2.3602 2.4027 2.4039 2.4252 2.4510 2.4544 2.4588 2.4700 2.4746 2.4792 2.4844 2.4878 2.4950 2.4997 2.5102 2.5114 2.5383 2.5396 2.5893 2.6079 2.6080 2.6129 2.6168 2.6180 2.6209 2.7152 2.7360 2.7372 2.7423 2.7579 2.7603 2.7685 2.7706 2.7714 2.7822 2.9059 2.9386 2.9493 2.9737 3.0610 3.0796 3.1486 3.1596 3.1643 3.1860 3.3910 3.6274 3.6348 3.6412 3.6994 3.8655 3.8679 3.8696 3.8841 4.1367 4.1451 4.1599 4.2633 4.3745 5.0594 5.3079 5.3082 5.5205 5.5511 5.5966 5.7993 6.0161 6.5097 6.6589 6.7698 6.9164 6.9216 7.0180 7.0569 7.1247 7.1691 7.1693 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5875 -13.5186 -7.2741 -7.0761 -6.2684 -5.9685 -5.3123 -5.2306 -4.3506 -3.9962 -3.4698 -3.4653 -3.1451 -2.8648 -2.7743 -2.7597 -2.7584 -2.6488 -2.4667 -2.3715 -2.3641 -2.3338 -1.9776 -1.9742 -1.9528 -1.9256 -1.9042 -1.8072 -1.7561 -1.7128 -1.7076 -1.7017 -1.5548 -1.5362 -1.3833 -1.2639 -1.2574 -1.2468 -1.2433 -1.2220 -1.1343 -1.1106 -1.1026 -1.0995 -1.0840 -1.0789 -1.0331 -0.9098 -0.8981 -0.8460 -0.8352 -0.8236 -0.8091 -0.8066 -0.7952 -0.7887 -0.7855 -0.7380 -0.7352 -0.7201 -0.7046 -0.6961 -0.6351 -0.5328 -0.5153 -0.5028 -0.4128 -0.3868 -0.3767 -0.3716 -0.3515 -0.3153 -0.3114 -0.2912 -0.2772 -0.2664 -0.2559 -0.2536 -0.2246 -0.1534 -0.0452 -0.0226 -0.0203 0.0092 0.0165 0.0187 0.0320 0.0492 0.0893 0.0997 0.1031 0.1194 0.1353 0.1379 0.1416 0.1452 0.2355 0.2407 0.2684 0.2970 0.3921 0.4074 0.4173 0.4283 0.4343 0.4414 0.4587 0.4606 0.4795 0.4853 0.4867 0.4901 0.5361 0.5584 0.5868 0.6027 0.6055 0.6099 0.6536 0.6594 0.6909 0.6938 0.6971 0.7038 0.7391 0.7565 0.7646 0.7706 0.7822 0.7979 0.8776 0.8933 0.8990 0.9178 0.9310 0.9369 0.9440 0.9719 1.0396 1.0473 1.0512 1.0846 1.0926 1.0979 1.1082 1.1110 1.1268 1.1309 1.1445 1.1531 1.1623 1.1876 1.1983 1.2090 1.2226 1.2926 1.3002 1.3103 1.3146 1.3215 1.3428 1.3648 1.3688 1.3739 1.3785 1.3913 1.4582 1.4647 1.4712 1.4905 1.5051 1.5114 1.5285 1.5340 1.5652 1.5772 1.6070 1.6499 1.6618 1.6639 1.6715 1.6896 1.7109 1.7462 1.7605 1.7629 1.7831 1.7900 1.8028 1.8228 1.8321 1.8591 1.8813 1.9088 1.9159 1.9488 1.9549 1.9560 1.9638 1.9912 2.0138 2.0168 2.0236 2.0566 2.0595 2.0820 2.0842 2.0974 2.1249 2.1290 2.1449 2.1484 2.1521 2.1612 2.1661 2.1696 2.1844 2.2052 2.2511 2.2572 2.2970 2.3001 2.3080 2.3113 2.3248 2.3414 2.3475 2.3545 2.3611 2.3719 2.3751 2.3839 2.3917 2.3983 2.4126 2.4312 2.4618 2.4673 2.4779 2.5012 2.5165 2.5248 2.5285 2.5361 2.5407 2.5536 2.5580 2.5824 2.5836 2.6201 2.6243 2.6262 2.6452 2.6876 2.7382 2.7671 2.7720 2.8146 2.8658 2.8731 2.8848 2.8966 2.8995 2.9955 3.0096 3.0153 3.0634 3.1077 3.2258 3.3996 3.7581 3.8189 3.9284 4.0684 4.0809 4.1118 4.2921 4.5371 4.9187 5.0155 5.0317 5.3136 5.3936 5.4056 5.4282 5.5178 5.5702 5.7966 5.9917 6.2332 6.2939 6.3716 6.8163 6.8737 6.8963 7.0259 7.1224 7.2086 7.3424 7.3948 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5874 -13.5194 -7.2754 -7.0775 -5.9913 -5.8782 -4.9924 -4.9174 -4.9109 -4.0839 -4.0689 -4.0150 -3.7127 -3.3247 -3.0133 -2.9223 -2.6215 -2.4209 -2.2532 -2.1459 -2.1378 -1.7547 -1.7374 -1.7290 -1.7217 -1.7108 -1.6681 -1.6520 -1.6493 -1.6213 -1.6142 -1.5642 -1.5376 -1.5079 -1.2473 -1.2419 -1.2385 -1.2279 -1.2095 -1.2078 -1.1268 -1.1120 -1.0816 -1.0609 -1.0479 -1.0442 -1.0282 -1.0156 -0.9906 -0.9848 -0.9736 -0.9471 -0.8812 -0.8804 -0.8508 -0.8288 -0.8148 -0.7897 -0.7837 -0.7214 -0.6731 -0.6690 -0.6611 -0.6259 -0.6243 -0.5887 -0.5455 -0.5261 -0.4855 -0.4696 -0.3607 -0.3551 -0.3362 -0.3159 -0.3106 -0.2735 -0.2662 -0.2635 -0.2126 -0.1873 -0.1574 -0.1174 -0.1156 -0.1030 -0.0494 -0.0418 0.0325 0.0345 0.0975 0.1030 0.1259 0.1287 0.1719 0.1722 0.2559 0.2946 0.3221 0.3315 0.3325 0.3510 0.3604 0.3654 0.3868 0.3886 0.4066 0.4695 0.4732 0.4783 0.4819 0.4939 0.5035 0.5061 0.5088 0.5152 0.5599 0.5680 0.6073 0.6841 0.7066 0.7073 0.7332 0.7428 0.7596 0.7749 0.7828 0.7864 0.7894 0.8010 0.8157 0.8298 0.8754 0.8824 0.9010 0.9174 0.9232 0.9295 0.9409 0.9433 0.9443 0.9750 0.9847 1.0362 1.0644 1.0808 1.0835 1.0909 1.1013 1.1056 1.1138 1.1213 1.1233 1.1505 1.1543 1.1854 1.2029 1.2099 1.2139 1.2453 1.3220 1.3391 1.3676 1.3696 1.3946 1.4054 1.4127 1.4152 1.4223 1.4282 1.4468 1.4629 1.4648 1.5167 1.5278 1.5392 1.5470 1.5572 1.5774 1.6084 1.6160 1.6183 1.6206 1.6746 1.6805 1.6859 1.6881 1.7086 1.7103 1.7791 1.8192 1.8217 1.8307 1.8340 1.8507 1.8686 1.8716 1.8778 1.8880 1.8959 1.9048 1.9254 1.9319 1.9705 1.9934 2.0103 2.0125 2.0435 2.0544 2.0584 2.0880 2.1071 2.1101 2.1138 2.1217 2.1259 2.1436 2.1532 2.1635 2.1708 2.1917 2.1971 2.2160 2.2532 2.2625 2.2782 2.3286 2.3428 2.3592 2.3850 2.4086 2.4323 2.4368 2.4463 2.4573 2.4643 2.4721 2.4872 2.4902 2.4919 2.4943 2.5041 2.5269 2.5742 2.5769 2.5865 2.5959 2.6043 2.6124 2.6164 2.6241 2.6287 2.6359 2.6464 2.6541 2.6661 2.6702 2.6896 2.6982 2.7403 2.7508 2.7634 2.9755 2.9932 3.1081 3.1120 3.1166 3.3986 3.6789 3.6961 4.1297 4.1382 4.1773 4.2890 4.3922 4.4068 4.5520 4.6116 4.6203 4.6350 4.6457 4.8084 4.8243 4.8388 5.3902 5.5818 5.7660 5.8436 5.8693 5.8776 5.9307 6.1133 6.3058 6.3148 6.3309 6.5437 6.6392 6.7092 6.7621 6.8053 7.0877 7.1201 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5875 -13.5193 -7.2734 -7.0789 -6.2666 -5.9552 -5.3146 -5.2323 -4.3546 -3.9994 -3.4700 -3.4624 -3.1581 -2.8437 -2.7762 -2.7594 -2.7568 -2.6583 -2.4618 -2.3715 -2.3648 -2.3286 -1.9776 -1.9748 -1.9510 -1.9294 -1.9097 -1.8084 -1.7557 -1.7109 -1.7082 -1.6953 -1.5544 -1.5376 -1.3810 -1.2626 -1.2578 -1.2478 -1.2443 -1.2269 -1.1342 -1.1115 -1.1030 -1.0996 -1.0833 -1.0778 -1.0337 -0.9092 -0.8998 -0.8478 -0.8365 -0.8212 -0.8102 -0.8061 -0.7955 -0.7870 -0.7848 -0.7401 -0.7346 -0.7220 -0.7049 -0.6986 -0.6381 -0.5322 -0.5165 -0.4983 -0.4124 -0.3856 -0.3781 -0.3729 -0.3532 -0.3146 -0.3101 -0.2937 -0.2748 -0.2671 -0.2595 -0.2497 -0.2238 -0.1527 -0.0446 -0.0261 -0.0171 0.0080 0.0159 0.0188 0.0323 0.0500 0.0892 0.0998 0.1028 0.1193 0.1353 0.1382 0.1404 0.1459 0.2367 0.2395 0.2679 0.2971 0.3930 0.4070 0.4178 0.4259 0.4374 0.4397 0.4559 0.4633 0.4793 0.4820 0.4879 0.4903 0.5376 0.5573 0.5893 0.6028 0.6068 0.6095 0.6510 0.6607 0.6912 0.6931 0.6965 0.7047 0.7397 0.7549 0.7603 0.7743 0.7825 0.7960 0.8747 0.8938 0.8996 0.9163 0.9278 0.9385 0.9466 0.9720 1.0409 1.0472 1.0512 1.0783 1.0904 1.1013 1.1056 1.1071 1.1325 1.1339 1.1444 1.1494 1.1583 1.1925 1.2016 1.2150 1.2203 1.2955 1.2995 1.3136 1.3152 1.3190 1.3421 1.3637 1.3672 1.3683 1.3820 1.3918 1.4556 1.4621 1.4735 1.4910 1.5045 1.5114 1.5274 1.5357 1.5681 1.5778 1.6066 1.6494 1.6613 1.6658 1.6727 1.6850 1.7118 1.7434 1.7605 1.7614 1.7820 1.7939 1.8069 1.8227 1.8311 1.8590 1.8839 1.9065 1.9135 1.9422 1.9554 1.9561 1.9650 1.9897 2.0123 2.0176 2.0272 2.0561 2.0594 2.0814 2.0845 2.0986 2.1249 2.1307 2.1442 2.1458 2.1502 2.1595 2.1651 2.1708 2.1909 2.2053 2.2475 2.2599 2.2981 2.2999 2.3079 2.3112 2.3253 2.3400 2.3462 2.3523 2.3630 2.3684 2.3761 2.3875 2.3901 2.3984 2.4130 2.4316 2.4634 2.4651 2.4776 2.5024 2.5183 2.5233 2.5297 2.5352 2.5403 2.5525 2.5584 2.5825 2.5844 2.6209 2.6236 2.6273 2.6451 2.6875 2.7396 2.7666 2.7710 2.8150 2.8638 2.8750 2.8847 2.8955 2.8982 2.9900 3.0083 3.0156 3.0700 3.1109 3.2192 3.4036 3.7660 3.8073 3.9287 4.0453 4.0855 4.1153 4.2851 4.5441 4.9358 4.9986 5.0351 5.3126 5.3463 5.4008 5.4129 5.5276 5.6170 5.7402 5.9975 6.2282 6.2944 6.3588 6.8212 6.8735 6.9255 6.9854 7.1364 7.2383 7.3555 7.3912 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5874 -13.5193 -7.2753 -7.0775 -5.9887 -5.8813 -4.9947 -4.9147 -4.9119 -4.0758 -4.0720 -4.0161 -3.7170 -3.3285 -2.9964 -2.9249 -2.6404 -2.4154 -2.2502 -2.1483 -2.1338 -1.7555 -1.7380 -1.7284 -1.7219 -1.7115 -1.6680 -1.6512 -1.6494 -1.6240 -1.6117 -1.5632 -1.5376 -1.5079 -1.2451 -1.2440 -1.2384 -1.2279 -1.2105 -1.2067 -1.1223 -1.1160 -1.0805 -1.0601 -1.0477 -1.0437 -1.0282 -1.0156 -0.9911 -0.9854 -0.9749 -0.9467 -0.8818 -0.8801 -0.8511 -0.8297 -0.8146 -0.7898 -0.7835 -0.7212 -0.6720 -0.6707 -0.6617 -0.6273 -0.6244 -0.5890 -0.5438 -0.5170 -0.4840 -0.4758 -0.3619 -0.3592 -0.3362 -0.3144 -0.3125 -0.2727 -0.2680 -0.2543 -0.2128 -0.1860 -0.1544 -0.1179 -0.1164 -0.1037 -0.0533 -0.0514 0.0321 0.0333 0.0982 0.1019 0.1260 0.1291 0.1719 0.1723 0.2600 0.2937 0.3241 0.3289 0.3324 0.3510 0.3602 0.3657 0.3882 0.3889 0.4064 0.4675 0.4742 0.4768 0.4839 0.4939 0.5008 0.5070 0.5098 0.5173 0.5582 0.5686 0.6056 0.6857 0.7059 0.7093 0.7357 0.7445 0.7595 0.7703 0.7757 0.7870 0.7891 0.8021 0.8193 0.8337 0.8771 0.8842 0.9003 0.9188 0.9229 0.9353 0.9423 0.9462 0.9471 0.9706 0.9791 1.0229 1.0653 1.0795 1.0820 1.0893 1.1023 1.1070 1.1182 1.1221 1.1232 1.1546 1.1603 1.1808 1.2038 1.2115 1.2151 1.2432 1.3236 1.3396 1.3661 1.3714 1.3963 1.4061 1.4122 1.4192 1.4226 1.4258 1.4465 1.4631 1.4647 1.5119 1.5233 1.5426 1.5475 1.5559 1.5795 1.6102 1.6137 1.6184 1.6209 1.6727 1.6822 1.6837 1.6877 1.7076 1.7082 1.7736 1.8191 1.8254 1.8285 1.8335 1.8433 1.8713 1.8762 1.8791 1.8926 1.8958 1.9024 1.9257 1.9305 1.9707 1.9939 2.0071 2.0141 2.0487 2.0565 2.0660 2.0875 2.1047 2.1078 2.1151 2.1202 2.1243 2.1337 2.1589 2.1642 2.1708 2.1873 2.2004 2.2166 2.2555 2.2597 2.2774 2.3322 2.3432 2.3594 2.3835 2.4081 2.4327 2.4383 2.4462 2.4598 2.4628 2.4702 2.4862 2.4900 2.4910 2.4928 2.5036 2.5271 2.5742 2.5771 2.5875 2.5944 2.6040 2.6129 2.6173 2.6234 2.6317 2.6333 2.6478 2.6540 2.6654 2.6713 2.6861 2.6984 2.7402 2.7508 2.7597 2.9738 2.9982 3.1057 3.1114 3.1215 3.3870 3.6772 3.6939 4.1304 4.1384 4.1769 4.3285 4.3962 4.4069 4.5523 4.6022 4.6194 4.6402 4.6527 4.7637 4.8259 4.8334 5.3888 5.6399 5.7838 5.8551 5.8633 5.8760 5.9512 6.1197 6.2805 6.3127 6.3156 6.4782 6.6322 6.7166 6.7600 6.7830 7.1114 7.1163 the Fermi energy is 2.4209 ev ! total energy = -4875.92927782 Ry Harris-Foulkes estimate = -4875.92927782 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70537.88645978 Ry hartree contribution = 35807.69816936 Ry xc contribution = -2022.03840094 Ry ewald contribution = 31878.60554826 Ry Dispersion Correction = -2.24645414 Ry smearing contrib. (-TS) = -0.06168058 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell convergence has been achieved in 31 iterations negative rho (up, down): 6.249E-04 4.909E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00002390 0.00041170 0.00779372 atom 2 type 1 force = -0.00034487 -0.00001877 0.00783966 atom 3 type 1 force = -0.00012268 0.00004482 0.00613547 atom 4 type 1 force = 0.00004383 0.00000271 0.00739429 atom 5 type 1 force = -0.00085980 0.00031698 -0.01385292 atom 6 type 1 force = -0.00029288 0.00125142 -0.01317947 atom 7 type 1 force = 0.00063112 -0.00119026 0.00012598 atom 8 type 1 force = 0.00088604 0.00111070 0.00031392 atom 9 type 1 force = -0.00186701 -0.00125184 0.00107728 atom 10 type 1 force = -0.00180568 0.00099166 -0.00162787 atom 11 type 1 force = 0.00305887 -0.00025575 -0.00177671 atom 12 type 1 force = -0.00034000 -0.00062984 0.00004444 atom 13 type 1 force = 0.00000429 -0.00034462 0.00781664 atom 14 type 1 force = 0.00030699 0.00000270 0.00783506 atom 15 type 1 force = -0.00005278 -0.00002441 0.00626495 atom 16 type 1 force = 0.00004569 0.00006780 0.00625030 atom 17 type 1 force = -0.00022626 0.00038395 -0.01298598 atom 18 type 1 force = 0.00001605 0.00119301 -0.01285720 atom 19 type 1 force = 0.00073836 -0.00208764 -0.00034786 atom 20 type 1 force = 0.00039189 0.00171203 0.00314724 atom 21 type 1 force = -0.00050325 -0.00143691 0.00050213 atom 22 type 1 force = 0.00012121 0.00300029 -0.00312472 atom 23 type 1 force = 0.00037008 0.00109405 -0.00200888 atom 24 type 1 force = -0.00145799 0.00074694 -0.00050491 atom 25 type 1 force = -0.00004657 -0.00020686 0.00780207 atom 26 type 1 force = 0.00036657 -0.00000038 0.00775773 atom 27 type 1 force = 0.00010209 0.00009276 0.00619585 atom 28 type 1 force = 0.00002514 0.00005061 0.00631755 atom 29 type 1 force = 0.00051092 0.00097233 -0.01271751 atom 30 type 1 force = 0.00030345 0.00033894 -0.01342451 atom 31 type 1 force = 0.00122650 0.00075791 0.00249075 atom 32 type 1 force = -0.00003325 0.00001486 0.00044322 atom 33 type 1 force = 0.00197106 -0.00302549 -0.00377477 atom 34 type 1 force = -0.00008723 0.00077430 0.00050011 atom 35 type 1 force = -0.00354071 0.00109943 -0.00034107 atom 36 type 1 force = -0.00137149 0.00170653 -0.00069455 atom 37 type 1 force = -0.00001955 0.00030100 0.00779075 atom 38 type 1 force = -0.00028020 -0.00003616 0.00774291 atom 39 type 1 force = 0.00000896 -0.00002503 0.00618383 atom 40 type 1 force = -0.00006037 0.00004681 0.00635147 atom 41 type 1 force = 0.00049403 0.00122149 -0.01277579 atom 42 type 1 force = 0.00042759 0.00091017 -0.01290754 atom 43 type 1 force = -0.00087176 -0.00125812 0.00192703 atom 44 type 1 force = -0.00192008 -0.00060668 0.00185003 atom 45 type 1 force = -0.00054722 -0.00208787 -0.00102341 atom 46 type 1 force = 0.00160876 0.00580420 -0.00335959 atom 47 type 1 force = 0.00078776 -0.00107465 0.00085718 atom 48 type 1 force = 0.00067066 -0.00144304 0.00140452 atom 49 type 2 force = 0.00122912 -0.00628118 0.00149838 atom 50 type 2 force = 0.00239220 0.00072126 -0.00039739 atom 51 type 3 force = -0.00232833 0.00106504 -0.00004159 atom 52 type 3 force = 0.00028837 0.00083179 -0.00120032 atom 53 type 3 force = -0.00096744 -0.00296604 -0.00701212 atom 54 type 3 force = 0.00089592 -0.00278864 0.00228222 Total force = 0.018398 Total SCF correction = 0.000210 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.249E-04 4.909E-04 total stress (Ry/bohr**3) (kbar) P= -29.21 -0.00025686 0.00000036 -0.00000013 -37.78 0.05 -0.02 0.00000036 -0.00025621 -0.00001126 0.05 -37.69 -1.66 -0.00000013 -0.00001126 -0.00008266 -0.02 -1.66 -12.16 number of scf cycles = 51 number of bfgs steps = 50 energy old = -4875.9287537235 Ry energy new = -4875.9292778237 Ry CASE: energy _new < energy _old new trust radius = 0.0868400971 bohr new conv_thr = 0.0000000005 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.762820273 3.524595694 5.217554563 Ni 3.519655719 1.766289671 5.213593051 Ni 3.528559205 3.518755736 6.934701265 Ni 1.785331881 1.772269657 6.941915563 Ni 1.728152179 3.571542154 8.585992705 Ni 3.501620235 1.797274252 8.738007672 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764298268 7.047397721 5.213795139 Ni 3.521632339 5.279860064 5.205315409 Ni 3.525123362 7.066315383 6.939234118 Ni 1.773048487 5.290926975 6.919236224 Ni 1.759258156 7.025652288 8.609267622 Ni 3.541946352 5.288873866 8.610114176 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.278899260 3.521925472 5.205331807 Ni 7.037550216 1.770234483 5.212754783 Ni 7.037628379 3.527095182 6.918272077 Ni 5.267156928 1.771056798 6.932561756 Ni 5.322169914 3.534502632 8.592775098 Ni 7.051476351 1.760601387 8.616569104 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.281038153 7.040879610 5.212055037 Ni 7.040931542 5.283783838 5.209093437 Ni 7.040377478 7.052110011 6.920397085 Ni 5.271877748 5.281036540 6.918190510 Ni 5.287906730 7.050474597 8.596206332 Ni 7.027994701 5.308234877 8.604366597 N 3.540683871 1.965704920 10.758218196 N 2.482539787 2.752217036 11.373011291 H 4.440910192 2.418427508 10.969234809 H 3.574072115 1.006209357 11.126104176 H 2.415905321 2.532832670 12.378925739 H 1.612603348 2.468610984 10.900556706 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001038 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001034 negative rho (up, down): 6.320E-04 5.050E-04 total cpu time spent up to now is 283.5 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.6 negative rho (up, down): 6.748E-04 5.285E-04 total cpu time spent up to now is 304.2 secs total energy = -4875.92965030 Ry Harris-Foulkes estimate = -4875.92996061 Ry estimated scf accuracy < 0.00178700 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 2.0 negative rho (up, down): 6.734E-04 5.274E-04 total cpu time spent up to now is 312.3 secs total energy = -4875.92869075 Ry Harris-Foulkes estimate = -4875.93080256 Ry estimated scf accuracy < 0.06968685 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 1.3 negative rho (up, down): 6.862E-04 5.435E-04 total cpu time spent up to now is 319.7 secs total energy = -4875.92871238 Ry Harris-Foulkes estimate = -4875.93089828 Ry estimated scf accuracy < 0.22783685 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 1.0 negative rho (up, down): 7.019E-04 5.621E-04 total cpu time spent up to now is 326.7 secs total energy = -4875.92957672 Ry Harris-Foulkes estimate = -4875.93009107 Ry estimated scf accuracy < 0.02816648 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 1.0 negative rho (up, down): 6.826E-04 5.424E-04 total cpu time spent up to now is 333.8 secs total energy = -4875.92979895 Ry Harris-Foulkes estimate = -4875.92990696 Ry estimated scf accuracy < 0.00239439 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 1.0 negative rho (up, down): 6.345E-04 4.960E-04 total cpu time spent up to now is 341.0 secs total energy = -4875.92977983 Ry Harris-Foulkes estimate = -4875.92997584 Ry estimated scf accuracy < 0.00350586 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 2.0 negative rho (up, down): 6.314E-04 4.938E-04 total cpu time spent up to now is 348.8 secs total energy = -4875.92985454 Ry Harris-Foulkes estimate = -4875.92995550 Ry estimated scf accuracy < 0.00183049 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 1.0 negative rho (up, down): 6.294E-04 4.924E-04 total cpu time spent up to now is 356.0 secs total energy = -4875.92990762 Ry Harris-Foulkes estimate = -4875.92991855 Ry estimated scf accuracy < 0.00016980 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.44E-08, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.917E-04 total cpu time spent up to now is 363.1 secs total energy = -4875.92991298 Ry Harris-Foulkes estimate = -4875.92992815 Ry estimated scf accuracy < 0.00034721 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.44E-08, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.906E-04 total cpu time spent up to now is 370.2 secs total energy = -4875.92991786 Ry Harris-Foulkes estimate = -4875.92992805 Ry estimated scf accuracy < 0.00013350 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.905E-04 total cpu time spent up to now is 377.3 secs total energy = -4875.92992376 Ry Harris-Foulkes estimate = -4875.92992604 Ry estimated scf accuracy < 0.00004825 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 2.0 negative rho (up, down): 6.243E-04 4.907E-04 total cpu time spent up to now is 385.1 secs total energy = -4875.92992223 Ry Harris-Foulkes estimate = -4875.92992953 Ry estimated scf accuracy < 0.00012812 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.900E-04 total cpu time spent up to now is 392.4 secs total energy = -4875.92992070 Ry Harris-Foulkes estimate = -4875.92993150 Ry estimated scf accuracy < 0.00087172 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 1.0 negative rho (up, down): 6.235E-04 4.901E-04 total cpu time spent up to now is 399.6 secs total energy = -4875.92992419 Ry Harris-Foulkes estimate = -4875.92992968 Ry estimated scf accuracy < 0.00046292 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.902E-04 total cpu time spent up to now is 406.8 secs total energy = -4875.92992673 Ry Harris-Foulkes estimate = -4875.92992853 Ry estimated scf accuracy < 0.00003084 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 1.0 negative rho (up, down): 6.232E-04 4.898E-04 total cpu time spent up to now is 413.9 secs total energy = -4875.92992674 Ry Harris-Foulkes estimate = -4875.92992866 Ry estimated scf accuracy < 0.00004541 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.899E-04 total cpu time spent up to now is 421.0 secs total energy = -4875.92992719 Ry Harris-Foulkes estimate = -4875.92992832 Ry estimated scf accuracy < 0.00002060 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-09, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.898E-04 total cpu time spent up to now is 428.2 secs total energy = -4875.92992767 Ry Harris-Foulkes estimate = -4875.92992799 Ry estimated scf accuracy < 0.00000704 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.898E-04 total cpu time spent up to now is 435.4 secs total energy = -4875.92992783 Ry Harris-Foulkes estimate = -4875.92992794 Ry estimated scf accuracy < 0.00000212 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-10, avg # of iterations = 2.0 negative rho (up, down): 6.229E-04 4.899E-04 total cpu time spent up to now is 443.2 secs total energy = -4875.92992780 Ry Harris-Foulkes estimate = -4875.92992802 Ry estimated scf accuracy < 0.00000414 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.30E-10, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.898E-04 total cpu time spent up to now is 450.3 secs total energy = -4875.92992791 Ry Harris-Foulkes estimate = -4875.92992795 Ry estimated scf accuracy < 0.00000056 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.897E-04 total cpu time spent up to now is 457.3 secs total energy = -4875.92992791 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.897E-04 total cpu time spent up to now is 464.4 secs total energy = -4875.92992789 Ry Harris-Foulkes estimate = -4875.92992799 Ry estimated scf accuracy < 0.00000373 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.897E-04 total cpu time spent up to now is 471.5 secs total energy = -4875.92992781 Ry Harris-Foulkes estimate = -4875.92992809 Ry estimated scf accuracy < 0.00003172 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.897E-04 total cpu time spent up to now is 478.6 secs total energy = -4875.92992794 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000067 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.897E-04 total cpu time spent up to now is 485.7 secs total energy = -4875.92992793 Ry Harris-Foulkes estimate = -4875.92992798 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 492.8 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992796 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.41E-11, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 500.0 secs total energy = -4875.92992795 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.41E-11, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 507.1 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992796 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 514.3 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 521.5 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 528.7 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 535.8 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 543.0 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000104 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 550.0 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.896E-04 total cpu time spent up to now is 557.1 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 564.2 secs total energy = -4875.92992796 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 571.4 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 578.7 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 585.9 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 593.1 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 600.2 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 7.1E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 607.4 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 614.5 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 621.7 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 628.8 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 6.1E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 636.0 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 643.1 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 650.3 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 8.2E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 657.4 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 664.6 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 4.3E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.896E-04 total cpu time spent up to now is 671.6 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 678.8 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 685.9 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 693.0 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 700.2 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 707.3 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.59E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 714.4 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 721.5 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 728.6 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 735.8 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 9.4E-10 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 743.0 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 750.1 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 757.2 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 764.3 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 771.4 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 9.2E-10 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 778.5 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 6.9E-10 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 total cpu time spent up to now is 785.6 secs total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.895E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7295 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6627 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6653 constr: 0.0000 atom: 5 charge: 7.6869 magn: 0.6255 constr: 0.0000 atom: 6 charge: 7.6865 magn: 0.6318 constr: 0.0000 atom: 7 charge: 7.6925 magn: 0.6209 constr: 0.0000 atom: 8 charge: 7.6923 magn: 0.6322 constr: 0.0000 atom: 9 charge: 7.6874 magn: 0.6528 constr: 0.0000 atom: 10 charge: 7.6875 magn: 0.6480 constr: 0.0000 atom: 11 charge: 7.6871 magn: 0.7106 constr: 0.0000 atom: 12 charge: 7.6699 magn: 0.5988 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7307 constr: 0.0000 atom: 15 charge: 7.6806 magn: 0.6622 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6555 constr: 0.0000 atom: 17 charge: 7.6866 magn: 0.6289 constr: 0.0000 atom: 18 charge: 7.6868 magn: 0.6189 constr: 0.0000 atom: 19 charge: 7.6921 magn: 0.6219 constr: 0.0000 atom: 20 charge: 7.6917 magn: 0.6312 constr: 0.0000 atom: 21 charge: 7.6872 magn: 0.6457 constr: 0.0000 atom: 22 charge: 7.6906 magn: 0.6471 constr: 0.0000 atom: 23 charge: 7.6828 magn: 0.7173 constr: 0.0000 atom: 24 charge: 7.6822 magn: 0.7082 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7339 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6623 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6563 constr: 0.0000 atom: 29 charge: 7.6870 magn: 0.6222 constr: 0.0000 atom: 30 charge: 7.6866 magn: 0.6331 constr: 0.0000 atom: 31 charge: 7.6931 magn: 0.6184 constr: 0.0000 atom: 32 charge: 7.6917 magn: 0.6338 constr: 0.0000 atom: 33 charge: 7.6909 magn: 0.6512 constr: 0.0000 atom: 34 charge: 7.6882 magn: 0.6474 constr: 0.0000 atom: 35 charge: 7.6882 magn: 0.7049 constr: 0.0000 atom: 36 charge: 7.6823 magn: 0.6964 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7325 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7319 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6616 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6547 constr: 0.0000 atom: 41 charge: 7.6867 magn: 0.6233 constr: 0.0000 atom: 42 charge: 7.6871 magn: 0.6212 constr: 0.0000 atom: 43 charge: 7.6922 magn: 0.6214 constr: 0.0000 atom: 44 charge: 7.6919 magn: 0.6343 constr: 0.0000 atom: 45 charge: 7.6901 magn: 0.6482 constr: 0.0000 atom: 46 charge: 7.6904 magn: 0.6489 constr: 0.0000 atom: 47 charge: 7.6843 magn: 0.7183 constr: 0.0000 atom: 48 charge: 7.6846 magn: 0.7204 constr: 0.0000 atom: 49 charge: 1.3364 magn: 0.0076 constr: 0.0000 atom: 50 charge: 1.3388 magn: -0.0018 constr: 0.0000 atom: 51 charge: 0.4326 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.4633 magn: -0.0003 constr: 0.0000 atom: 53 charge: 0.4494 magn: 0.0004 constr: 0.0000 atom: 54 charge: 0.4620 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 792.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6024 -13.5150 -7.2834 -7.0817 -6.5728 -5.9930 -5.5926 -4.2762 -3.7412 -3.7331 -3.7294 -3.7228 -3.0824 -2.9814 -2.9799 -2.9703 -2.8984 -2.6580 -2.4775 -2.4727 -2.4658 -2.4640 -2.2910 -2.2605 -2.2593 -2.2065 -2.2062 -2.2035 -2.1610 -2.1608 -2.0741 -2.0715 -2.0692 -1.9958 -1.8181 -1.8091 -1.7973 -1.7636 -1.7634 -1.5809 -1.5389 -1.5370 -1.5369 -1.4672 -1.4169 -1.4148 -1.4112 -1.3959 -1.3955 -1.3823 -1.2772 -1.2762 -1.2644 -1.2633 -1.2478 -1.2407 -1.0723 -0.9782 -0.9780 -0.9729 -0.9711 -0.9683 -0.9649 -0.9639 -0.9622 -0.8334 -0.8318 -0.8299 -0.8238 -0.8210 -0.8204 -0.8130 -0.8106 -0.8072 -0.8017 -0.7457 -0.7436 -0.7422 -0.7411 -0.7216 -0.7196 -0.7164 -0.6862 -0.6284 -0.6284 -0.6269 -0.6243 -0.5575 -0.5397 -0.4534 -0.4502 -0.4471 -0.4256 -0.3932 -0.3909 -0.3880 -0.3866 -0.2606 -0.2594 -0.2569 -0.2530 -0.2253 -0.1996 -0.1918 -0.1870 -0.1742 -0.1129 -0.1023 -0.0983 -0.0953 -0.0927 -0.0914 -0.0882 -0.0866 -0.0239 -0.0195 -0.0154 -0.0051 0.0069 0.0241 0.0292 0.0371 0.0416 0.1187 0.1268 0.1354 0.1376 0.1422 0.1472 0.1569 0.1783 0.2828 0.2850 0.2882 0.3108 0.3273 0.3276 0.4727 0.4785 0.4839 0.5004 0.5070 0.5556 0.5827 0.5833 0.5837 0.5838 0.6031 0.6071 0.6443 0.6507 0.6521 0.6667 0.6681 0.6773 0.6783 0.6861 0.7059 0.7579 0.7593 0.7743 0.8021 0.8043 0.8134 0.8380 0.8578 0.8616 0.8631 0.8728 0.8897 0.8961 0.8977 0.8981 0.8988 0.9331 0.9390 0.9644 0.9667 0.9774 0.9873 0.9912 0.9930 1.0009 1.0046 1.0529 1.0737 1.0758 1.0769 1.1024 1.1030 1.1079 1.1124 1.1263 1.1503 1.1567 1.1573 1.1648 1.2168 1.2572 1.2646 1.2714 1.3056 1.3114 1.3254 1.3288 1.3306 1.3328 1.3352 1.3386 1.3411 1.3470 1.4387 1.4880 1.4924 1.4945 1.5095 1.5251 1.5274 1.5314 1.5509 1.5875 1.6009 1.6402 1.6419 1.6649 1.6743 1.6746 1.6772 1.6902 1.6953 1.6967 1.7318 1.7328 1.7488 1.7610 1.7631 1.8210 1.8276 1.8307 1.8427 1.8447 1.8501 1.8522 1.8552 1.8574 1.8596 1.8792 1.9512 1.9519 1.9625 1.9666 1.9706 1.9732 1.9755 1.9763 2.0023 2.0026 2.0467 2.2353 2.2388 2.5728 2.5809 2.5869 2.6227 2.6288 2.6415 2.6540 2.7314 3.1948 3.2131 3.2203 3.2324 3.3082 3.3646 3.3776 3.3924 3.3969 3.7008 3.7093 3.7262 3.9122 4.3318 5.0576 5.2739 5.2798 5.2810 5.3031 5.3434 5.5735 6.0205 6.5240 6.5541 6.6885 6.8277 6.8329 6.9200 6.9539 6.9671 6.9673 7.0851 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6024 -13.5151 -7.2855 -7.0797 -6.2260 -5.9719 -5.2717 -5.1917 -4.3219 -3.9726 -3.4829 -3.4789 -3.1572 -2.9324 -2.8566 -2.8454 -2.8405 -2.7301 -2.5961 -2.5863 -2.5460 -2.5059 -2.3022 -2.2896 -2.2431 -2.1644 -2.1370 -2.0814 -2.0789 -1.9783 -1.9583 -1.9466 -1.9310 -1.8950 -1.7529 -1.7023 -1.6811 -1.6600 -1.6492 -1.6245 -1.6085 -1.6021 -1.5880 -1.4962 -1.4732 -1.4105 -1.3750 -1.3711 -1.3671 -1.3651 -1.3539 -1.3288 -1.3131 -1.2732 -1.2654 -1.2528 -1.2225 -1.2119 -1.1908 -1.1757 -1.1721 -1.1611 -1.1089 -1.0948 -1.0826 -1.0055 -0.9234 -0.9159 -0.8493 -0.8429 -0.8069 -0.7954 -0.7931 -0.7904 -0.7836 -0.7801 -0.7747 -0.7670 -0.7209 -0.6159 -0.6085 -0.5697 -0.5664 -0.5393 -0.5211 -0.5158 -0.4917 -0.4839 -0.4319 -0.4213 -0.3953 -0.3924 -0.3917 -0.3870 -0.3658 -0.3580 -0.3392 -0.3236 -0.2844 -0.2503 -0.2451 -0.1808 -0.1378 -0.1335 -0.1166 -0.1149 -0.1090 -0.1028 -0.0882 -0.0865 -0.0800 -0.0710 -0.0296 -0.0223 0.0119 0.0258 0.0360 0.0579 0.0602 0.0862 0.0981 0.1097 0.1158 0.1229 0.1239 0.1285 0.1610 0.1730 0.2240 0.2345 0.2477 0.2538 0.2587 0.2679 0.2788 0.2821 0.3057 0.3112 0.3315 0.4206 0.4296 0.4463 0.4549 0.4744 0.4769 0.4813 0.4903 0.4936 0.5001 0.5181 0.5265 0.5307 0.5614 0.5646 0.6247 0.6857 0.6903 0.7084 0.7149 0.7186 0.7330 0.7387 0.7446 0.7485 0.7509 0.7622 0.7722 0.7947 0.8733 0.8890 0.8944 0.8958 0.9339 0.9419 0.9481 0.9606 1.0132 1.0207 1.0237 1.0342 1.0480 1.0675 1.0931 1.1116 1.1168 1.1370 1.1422 1.1586 1.2003 1.2133 1.2354 1.2415 1.2502 1.2625 1.2745 1.2768 1.2870 1.3005 1.3068 1.3129 1.3302 1.3439 1.3656 1.3730 1.3763 1.3867 1.3897 1.3955 1.4112 1.4659 1.4722 1.4846 1.4885 1.4986 1.5036 1.5081 1.5128 1.5447 1.5607 1.5615 1.5905 1.5924 1.5969 1.6020 1.6365 1.6571 1.6626 1.6680 1.6709 1.6745 1.6883 1.6942 1.6989 1.7092 1.7163 1.7212 1.7312 1.7499 1.7566 1.7728 1.7763 1.7829 1.7841 1.7902 1.7983 1.8170 1.8196 1.8508 1.8556 1.8633 1.8650 1.8804 1.9005 1.9527 1.9738 1.9795 2.0025 2.0139 2.0749 2.2525 2.2592 2.2999 2.3057 2.4517 2.4599 2.5013 2.5315 2.5411 2.7180 2.9308 3.4818 3.5307 3.6860 3.7145 3.7522 3.8280 4.0201 4.1563 4.7039 4.7870 4.9566 5.0613 5.0689 5.0977 5.2690 5.3276 5.4171 5.6272 5.7590 6.1600 6.2044 6.3730 6.6322 6.7861 6.8677 6.9493 7.0099 7.0903 7.2778 7.3294 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6023 -13.5159 -7.2867 -7.0811 -5.9881 -5.8458 -4.9560 -4.8846 -4.8780 -4.0711 -4.0567 -4.0101 -3.7032 -3.3798 -3.0660 -2.9757 -2.7355 -2.5859 -2.3839 -2.3224 -2.3137 -2.0790 -2.0576 -2.0568 -2.0502 -2.0071 -1.9766 -1.9517 -1.9169 -1.9119 -1.8871 -1.8749 -1.8431 -1.8050 -1.6662 -1.6624 -1.6390 -1.6282 -1.6004 -1.5993 -1.5773 -1.5207 -1.5129 -1.5007 -1.4909 -1.4900 -1.4653 -1.4516 -1.4308 -1.4294 -1.4162 -1.3979 -1.3687 -1.3667 -1.3609 -1.3559 -1.3128 -1.2824 -1.2769 -1.2579 -1.2031 -1.2026 -1.0696 -1.0688 -1.0383 -1.0334 -1.0149 -0.9492 -0.9409 -0.9058 -0.8925 -0.8838 -0.8319 -0.8209 -0.8205 -0.7927 -0.7595 -0.7500 -0.6202 -0.6110 -0.6006 -0.5980 -0.5951 -0.5894 -0.5752 -0.5298 -0.5147 -0.4938 -0.4903 -0.4881 -0.4537 -0.4266 -0.4088 -0.4085 -0.3050 -0.2764 -0.2743 -0.2144 -0.1907 -0.1865 -0.1765 -0.1429 -0.1355 -0.1318 -0.1115 -0.1052 -0.0991 -0.0763 -0.0647 -0.0427 -0.0407 -0.0343 -0.0324 -0.0304 0.0546 0.0565 0.0623 0.0740 0.1016 0.1119 0.1214 0.1250 0.1314 0.1406 0.1452 0.1666 0.1714 0.1734 0.1908 0.2081 0.2303 0.2390 0.2414 0.2566 0.2693 0.2860 0.2965 0.3002 0.3116 0.3226 0.3840 0.4194 0.4270 0.4404 0.4485 0.4699 0.4725 0.4988 0.5148 0.5264 0.5401 0.5408 0.5452 0.5502 0.5567 0.5733 0.5832 0.6346 0.6817 0.6957 0.7396 0.7446 0.7461 0.7656 0.7733 0.7791 0.7862 0.7870 0.7939 0.8024 0.8048 0.8464 0.8740 0.8840 0.8985 0.9126 0.9473 0.9633 0.9654 0.9700 0.9797 1.0448 1.0544 1.0654 1.0676 1.0718 1.1039 1.1361 1.1411 1.1448 1.1843 1.1909 1.1954 1.1977 1.2085 1.2118 1.2151 1.2191 1.2446 1.2635 1.2662 1.3067 1.3160 1.3663 1.3699 1.3765 1.3831 1.3893 1.3947 1.4233 1.4347 1.4440 1.4463 1.4499 1.4649 1.4776 1.4841 1.4958 1.5066 1.5179 1.5518 1.5754 1.5999 1.6130 1.6282 1.6332 1.6769 1.6991 1.7009 1.7165 1.7259 1.7370 1.7385 1.7420 1.7585 1.7678 1.7694 1.7743 1.7799 1.7869 1.8022 1.8247 1.8383 1.8407 1.8492 1.8535 1.8577 1.8604 1.8677 1.8711 1.8754 1.8789 1.8855 1.8911 1.8930 1.9227 1.9570 1.9646 1.9713 2.0241 2.4528 2.5204 2.5667 2.5685 2.6815 3.0222 3.2322 3.2495 3.6732 3.6763 3.8799 3.9911 4.0037 4.0109 4.2610 4.2880 4.3622 4.3783 4.3941 4.5512 4.5572 4.6161 5.3227 5.4464 5.5981 5.6060 5.6246 5.6423 5.7242 6.0161 6.0402 6.0441 6.2315 6.4842 6.5330 6.5487 6.6205 6.7231 6.9023 6.9190 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6023 -13.5158 -7.2848 -7.0824 -6.2238 -5.9599 -5.2737 -5.1934 -4.3257 -3.9757 -3.4819 -3.4772 -3.1701 -2.9134 -2.8581 -2.8451 -2.8388 -2.7368 -2.5954 -2.5860 -2.5465 -2.4977 -2.3021 -2.2901 -2.2411 -2.1636 -2.1417 -2.0842 -2.0805 -1.9790 -1.9566 -1.9464 -1.9336 -1.8885 -1.7502 -1.7029 -1.6810 -1.6599 -1.6489 -1.6235 -1.6140 -1.6026 -1.5877 -1.4951 -1.4765 -1.4115 -1.3742 -1.3708 -1.3682 -1.3654 -1.3511 -1.3285 -1.3131 -1.2737 -1.2647 -1.2545 -1.2230 -1.2107 -1.1919 -1.1784 -1.1712 -1.1615 -1.1103 -1.0947 -1.0826 -1.0057 -0.9240 -0.9153 -0.8487 -0.8442 -0.8072 -0.7980 -0.7941 -0.7917 -0.7823 -0.7787 -0.7743 -0.7657 -0.7213 -0.6151 -0.6081 -0.5718 -0.5625 -0.5385 -0.5225 -0.5157 -0.4915 -0.4809 -0.4323 -0.4232 -0.3948 -0.3937 -0.3923 -0.3829 -0.3655 -0.3590 -0.3399 -0.3248 -0.2864 -0.2501 -0.2452 -0.1808 -0.1378 -0.1321 -0.1169 -0.1139 -0.1122 -0.1034 -0.0894 -0.0877 -0.0788 -0.0725 -0.0289 -0.0226 0.0110 0.0251 0.0359 0.0590 0.0605 0.0832 0.1005 0.1116 0.1169 0.1218 0.1247 0.1291 0.1615 0.1709 0.2203 0.2354 0.2479 0.2521 0.2586 0.2676 0.2799 0.2827 0.3034 0.3123 0.3316 0.4196 0.4306 0.4464 0.4542 0.4727 0.4756 0.4840 0.4880 0.4936 0.4992 0.5181 0.5280 0.5294 0.5620 0.5668 0.6267 0.6852 0.6970 0.7072 0.7148 0.7187 0.7339 0.7387 0.7450 0.7493 0.7513 0.7608 0.7720 0.7921 0.8725 0.8880 0.8935 0.8968 0.9329 0.9392 0.9489 0.9658 1.0130 1.0207 1.0247 1.0342 1.0487 1.0670 1.0934 1.1145 1.1169 1.1304 1.1460 1.1581 1.2007 1.2138 1.2343 1.2427 1.2507 1.2612 1.2754 1.2788 1.2876 1.2991 1.3070 1.3133 1.3233 1.3433 1.3654 1.3734 1.3761 1.3850 1.3898 1.3969 1.4111 1.4652 1.4724 1.4833 1.4889 1.4982 1.5034 1.5067 1.5128 1.5449 1.5621 1.5674 1.5903 1.5927 1.5969 1.6000 1.6360 1.6571 1.6618 1.6681 1.6708 1.6741 1.6889 1.6929 1.6986 1.7086 1.7164 1.7218 1.7330 1.7486 1.7575 1.7728 1.7757 1.7827 1.7838 1.7895 1.7984 1.8123 1.8196 1.8509 1.8591 1.8639 1.8644 1.8798 1.9009 1.9537 1.9732 1.9787 2.0054 2.0144 2.0751 2.2513 2.2609 2.2998 2.3051 2.4484 2.4624 2.4869 2.5386 2.5486 2.7122 2.9344 3.4909 3.5198 3.6893 3.7097 3.7502 3.8096 4.0108 4.1694 4.7173 4.7712 4.9648 5.0596 5.0682 5.0985 5.1997 5.3424 5.4391 5.5956 5.7684 6.1564 6.1842 6.3591 6.6316 6.8255 6.8672 6.9083 7.0152 7.1368 7.2879 7.3288 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6022 -13.5158 -7.2866 -7.0810 -5.9859 -5.8484 -4.9583 -4.8808 -4.8799 -4.0642 -4.0585 -4.0113 -3.7076 -3.3835 -3.0492 -2.9781 -2.7542 -2.5804 -2.3826 -2.3240 -2.3099 -2.0795 -2.0579 -2.0569 -2.0497 -2.0054 -1.9766 -1.9533 -1.9169 -1.9118 -1.8885 -1.8725 -1.8431 -1.8051 -1.6664 -1.6626 -1.6368 -1.6305 -1.5998 -1.5994 -1.5774 -1.5194 -1.5116 -1.5022 -1.4918 -1.4897 -1.4655 -1.4519 -1.4302 -1.4284 -1.4162 -1.3996 -1.3684 -1.3670 -1.3611 -1.3559 -1.3125 -1.2822 -1.2772 -1.2573 -1.2045 -1.2014 -1.0706 -1.0679 -1.0385 -1.0334 -1.0149 -0.9469 -0.9428 -0.9062 -0.8904 -0.8853 -0.8347 -0.8208 -0.8176 -0.7926 -0.7571 -0.7511 -0.6193 -0.6128 -0.6003 -0.5983 -0.5932 -0.5888 -0.5753 -0.5328 -0.5135 -0.4942 -0.4910 -0.4890 -0.4576 -0.4269 -0.4087 -0.4085 -0.3029 -0.2779 -0.2735 -0.2154 -0.1928 -0.1862 -0.1756 -0.1410 -0.1366 -0.1302 -0.1107 -0.1073 -0.0994 -0.0788 -0.0629 -0.0425 -0.0404 -0.0337 -0.0323 -0.0292 0.0529 0.0544 0.0641 0.0786 0.1022 0.1122 0.1188 0.1240 0.1291 0.1401 0.1417 0.1682 0.1712 0.1735 0.1944 0.2079 0.2312 0.2386 0.2406 0.2581 0.2683 0.2923 0.2968 0.3011 0.3117 0.3221 0.3834 0.4144 0.4274 0.4403 0.4475 0.4708 0.4748 0.5018 0.5164 0.5291 0.5404 0.5411 0.5448 0.5497 0.5572 0.5734 0.5784 0.6306 0.6805 0.6963 0.7420 0.7437 0.7498 0.7651 0.7724 0.7800 0.7845 0.7906 0.7959 0.8010 0.8076 0.8456 0.8748 0.8816 0.8998 0.9119 0.9501 0.9640 0.9668 0.9682 0.9788 1.0455 1.0527 1.0628 1.0668 1.0727 1.1024 1.1362 1.1421 1.1453 1.1808 1.1901 1.1932 1.1954 1.2075 1.2148 1.2163 1.2187 1.2433 1.2618 1.2649 1.3076 1.3149 1.3672 1.3687 1.3823 1.3879 1.3892 1.3950 1.4230 1.4384 1.4442 1.4466 1.4509 1.4583 1.4777 1.4861 1.4958 1.5014 1.5148 1.5513 1.5753 1.6030 1.6134 1.6310 1.6343 1.6770 1.6984 1.6994 1.7128 1.7256 1.7365 1.7395 1.7434 1.7598 1.7676 1.7683 1.7741 1.7801 1.7861 1.7998 1.8243 1.8383 1.8408 1.8500 1.8547 1.8577 1.8588 1.8678 1.8721 1.8750 1.8789 1.8872 1.8915 1.8921 1.9230 1.9567 1.9619 1.9714 2.0228 2.4476 2.5265 2.5642 2.5685 2.6876 3.0082 3.2317 3.2470 3.6736 3.6772 3.8804 3.9943 4.0101 4.0418 4.2602 4.2793 4.3536 4.3919 4.4089 4.5350 4.5545 4.5734 5.3241 5.5022 5.5966 5.6124 5.6233 5.6440 5.7657 6.0005 6.0399 6.0579 6.1815 6.4230 6.5335 6.5528 6.6183 6.7282 6.9143 6.9198 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5926 -13.5107 -7.2787 -7.0759 -6.6232 -5.9978 -5.6370 -4.3091 -3.7475 -3.7420 -3.7382 -3.7320 -3.0453 -2.9603 -2.9588 -2.9494 -2.8529 -2.5533 -2.1372 -2.1357 -2.1186 -2.1175 -2.0151 -1.9652 -1.9628 -1.9592 -1.9516 -1.9504 -1.9355 -1.9074 -1.9048 -1.8937 -1.8929 -1.8510 -1.4287 -1.4118 -1.2756 -1.2491 -1.2225 -1.2173 -1.2164 -1.2034 -1.2033 -1.1023 -1.1010 -1.0982 -1.0494 -0.9092 -0.9083 -0.9051 -0.8961 -0.8763 -0.8303 -0.8296 -0.8074 -0.7574 -0.6001 -0.5967 -0.5957 -0.5776 -0.4933 -0.4700 -0.3828 -0.3802 -0.3767 -0.3734 -0.2949 -0.2927 -0.2843 -0.2802 -0.2676 -0.2661 -0.2634 -0.2577 -0.2526 -0.2436 -0.2009 -0.1940 -0.1863 -0.1609 -0.1447 -0.1442 -0.1427 -0.1210 -0.0770 -0.0768 -0.0767 -0.0753 0.0546 0.0592 0.0604 0.0758 0.0873 0.0908 0.0931 0.0948 0.0978 0.2637 0.2647 0.2908 0.2916 0.3448 0.3652 0.3731 0.3742 0.4232 0.4335 0.4458 0.4472 0.4728 0.4818 0.4823 0.4947 0.4976 0.5785 0.5851 0.5887 0.5923 0.6009 0.6051 0.6751 0.6986 0.7028 0.7046 0.7075 0.7093 0.7127 0.7612 0.7627 0.7703 0.7897 0.8906 0.8976 0.9050 0.9260 0.9272 0.9278 0.9347 0.9488 1.0370 1.0383 1.1137 1.1635 1.2344 1.2473 1.2635 1.2683 1.2742 1.2979 1.2986 1.2987 1.2997 1.3067 1.3180 1.3356 1.3386 1.3537 1.3633 1.3638 1.3799 1.3807 1.3970 1.4272 1.4592 1.4640 1.4654 1.4659 1.4793 1.4821 1.4939 1.5348 1.5379 1.5522 1.5783 1.5831 1.5860 1.6012 1.6049 1.6068 1.6108 1.6423 1.6612 1.6629 1.6638 1.7013 1.7058 1.7074 1.7207 1.7257 1.7413 1.7469 1.7543 1.7612 1.7879 1.8039 1.8056 1.8073 1.8117 1.8632 1.8696 1.9115 1.9175 1.9226 1.9440 1.9510 2.0136 2.0357 2.0413 2.0611 2.0687 2.0718 2.0743 2.0762 2.0787 2.0871 2.0893 2.1111 2.1499 2.1534 2.1614 2.2081 2.2405 2.2776 2.3560 2.3987 2.4000 2.4211 2.4484 2.4504 2.4545 2.4655 2.4712 2.4745 2.4808 2.4835 2.4909 2.4963 2.5053 2.5065 2.5338 2.5348 2.5859 2.6040 2.6044 2.6088 2.6127 2.6140 2.6167 2.7096 2.7324 2.7333 2.7366 2.7546 2.7573 2.7643 2.7655 2.7663 2.7789 2.9003 2.9353 2.9442 2.9695 3.0559 3.0754 3.1446 3.1560 3.1607 3.1822 3.3874 3.6227 3.6296 3.6356 3.6965 3.8608 3.8632 3.8656 3.8801 4.1330 4.1403 4.1561 4.2619 4.3721 5.0657 5.3019 5.3032 5.5189 5.5485 5.5923 5.7963 6.0194 6.5108 6.6572 6.7768 6.9122 6.9180 7.0152 7.0557 7.1198 7.1651 7.1652 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5926 -13.5109 -7.2809 -7.0736 -6.2741 -5.9750 -5.3173 -5.2360 -4.3554 -3.9990 -3.4747 -3.4717 -3.1473 -2.8650 -2.7799 -2.7657 -2.7641 -2.6481 -2.4700 -2.3767 -2.3700 -2.3369 -1.9826 -1.9795 -1.9570 -1.9310 -1.9078 -1.8119 -1.7623 -1.7177 -1.7123 -1.7063 -1.5592 -1.5409 -1.3881 -1.2698 -1.2621 -1.2510 -1.2482 -1.2269 -1.1404 -1.1148 -1.1082 -1.1045 -1.0875 -1.0818 -1.0374 -0.9140 -0.9027 -0.8512 -0.8419 -0.8276 -0.8134 -0.8112 -0.8010 -0.7936 -0.7915 -0.7428 -0.7387 -0.7244 -0.7086 -0.7008 -0.6388 -0.5358 -0.5128 -0.5036 -0.4150 -0.3904 -0.3821 -0.3754 -0.3553 -0.3198 -0.3147 -0.2953 -0.2808 -0.2699 -0.2620 -0.2596 -0.2280 -0.1565 -0.0485 -0.0273 -0.0236 0.0043 0.0109 0.0120 0.0267 0.0457 0.0847 0.0960 0.0978 0.1151 0.1315 0.1338 0.1384 0.1410 0.2314 0.2365 0.2642 0.2919 0.3891 0.4027 0.4139 0.4222 0.4293 0.4360 0.4542 0.4563 0.4750 0.4802 0.4817 0.4860 0.5335 0.5524 0.5810 0.5987 0.6008 0.6042 0.6491 0.6545 0.6862 0.6898 0.6923 0.6999 0.7347 0.7513 0.7602 0.7671 0.7776 0.7944 0.8738 0.8890 0.8941 0.9139 0.9261 0.9324 0.9394 0.9678 1.0358 1.0426 1.0462 1.0819 1.0878 1.0935 1.1037 1.1066 1.1229 1.1275 1.1400 1.1483 1.1586 1.1828 1.1942 1.2046 1.2180 1.2882 1.2961 1.3065 1.3106 1.3167 1.3375 1.3611 1.3654 1.3685 1.3748 1.3877 1.4535 1.4606 1.4679 1.4872 1.5013 1.5077 1.5254 1.5303 1.5612 1.5726 1.6035 1.6453 1.6576 1.6599 1.6674 1.6860 1.7083 1.7426 1.7563 1.7597 1.7794 1.7847 1.7990 1.8192 1.8280 1.8548 1.8769 1.9023 1.9103 1.9450 1.9504 1.9516 1.9603 1.9876 2.0100 2.0116 2.0215 2.0522 2.0549 2.0773 2.0793 2.0941 2.1209 2.1252 2.1412 2.1447 2.1487 2.1572 2.1623 2.1653 2.1796 2.1993 2.2470 2.2529 2.2925 2.2957 2.3033 2.3068 2.3200 2.3363 2.3433 2.3501 2.3569 2.3679 2.3711 2.3798 2.3879 2.3943 2.4088 2.4269 2.4584 2.4635 2.4742 2.4970 2.5118 2.5210 2.5243 2.5323 2.5368 2.5488 2.5537 2.5781 2.5787 2.6157 2.6199 2.6215 2.6419 2.6840 2.7348 2.7629 2.7677 2.8111 2.8610 2.8689 2.8809 2.8926 2.8953 2.9914 3.0052 3.0113 3.0595 3.1041 3.2223 3.3954 3.7533 3.8143 3.9234 4.0651 4.0769 4.1076 4.2893 4.5342 4.9146 5.0136 5.0336 5.3095 5.3896 5.4022 5.4260 5.5170 5.5688 5.7946 5.9884 6.2367 6.2896 6.3764 6.8152 6.8744 6.8940 7.0292 7.1201 7.2048 7.3429 7.3971 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5925 -13.5116 -7.2823 -7.0750 -5.9978 -5.8839 -4.9972 -4.9227 -4.9169 -4.0878 -4.0747 -4.0206 -3.7156 -3.3293 -3.0141 -2.9261 -2.6182 -2.4238 -2.2566 -2.1522 -2.1430 -1.7597 -1.7417 -1.7353 -1.7277 -1.7155 -1.6729 -1.6566 -1.6552 -1.6270 -1.6187 -1.5698 -1.5414 -1.5119 -1.2525 -1.2477 -1.2436 -1.2328 -1.2144 -1.2120 -1.1307 -1.1177 -1.0855 -1.0651 -1.0528 -1.0484 -1.0335 -1.0198 -0.9967 -0.9905 -0.9792 -0.9521 -0.8856 -0.8844 -0.8546 -0.8336 -0.8192 -0.7960 -0.7900 -0.7260 -0.6774 -0.6740 -0.6666 -0.6306 -0.6289 -0.5907 -0.5486 -0.5198 -0.4909 -0.4727 -0.3639 -0.3587 -0.3396 -0.3199 -0.3145 -0.2760 -0.2702 -0.2669 -0.2166 -0.1920 -0.1617 -0.1207 -0.1190 -0.1067 -0.0537 -0.0447 0.0284 0.0308 0.0928 0.0961 0.1213 0.1231 0.1678 0.1682 0.2523 0.2893 0.3185 0.3267 0.3276 0.3457 0.3549 0.3606 0.3823 0.3840 0.4028 0.4647 0.4692 0.4740 0.4767 0.4904 0.5003 0.5017 0.5040 0.5121 0.5553 0.5624 0.6052 0.6824 0.7023 0.7032 0.7285 0.7384 0.7547 0.7696 0.7778 0.7812 0.7853 0.7963 0.8112 0.8244 0.8712 0.8783 0.8975 0.9129 0.9191 0.9255 0.9368 0.9391 0.9396 0.9707 0.9780 1.0301 1.0608 1.0760 1.0790 1.0861 1.0969 1.1008 1.1088 1.1169 1.1189 1.1468 1.1499 1.1800 1.1992 1.2061 1.2094 1.2399 1.3177 1.3337 1.3640 1.3653 1.3910 1.4002 1.4081 1.4119 1.4186 1.4244 1.4456 1.4587 1.4606 1.5124 1.5233 1.5351 1.5423 1.5521 1.5736 1.6045 1.6120 1.6144 1.6168 1.6707 1.6770 1.6812 1.6831 1.7046 1.7064 1.7758 1.8147 1.8184 1.8266 1.8299 1.8466 1.8660 1.8679 1.8738 1.8837 1.8921 1.8999 1.9206 1.9274 1.9670 1.9892 2.0066 2.0085 2.0393 2.0497 2.0542 2.0848 2.1035 2.1059 2.1092 2.1173 2.1216 2.1394 2.1484 2.1585 2.1661 2.1876 2.1924 2.2122 2.2502 2.2572 2.2738 2.3244 2.3381 2.3552 2.3808 2.4042 2.4285 2.4324 2.4426 2.4533 2.4601 2.4677 2.4828 2.4861 2.4869 2.4898 2.5003 2.5227 2.5697 2.5727 2.5824 2.5922 2.6003 2.6089 2.6120 2.6194 2.6256 2.6314 2.6423 2.6501 2.6620 2.6666 2.6858 2.6938 2.7361 2.7467 2.7592 2.9717 2.9889 3.1046 3.1071 3.1116 3.3952 3.6744 3.6922 4.1259 4.1331 4.1736 4.2857 4.3883 4.4030 4.5496 4.6097 4.6174 4.6309 4.6414 4.8057 4.8197 4.8340 5.3950 5.5823 5.7630 5.8404 5.8640 5.8731 5.9267 6.1148 6.3022 6.3103 6.3301 6.5485 6.6400 6.7122 6.7591 6.8026 7.0855 7.1170 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5925 -13.5116 -7.2802 -7.0764 -6.2723 -5.9618 -5.3194 -5.2379 -4.3593 -4.0024 -3.4741 -3.4695 -3.1603 -2.8441 -2.7813 -2.7652 -2.7634 -2.6578 -2.4649 -2.3766 -2.3704 -2.3317 -1.9828 -1.9797 -1.9558 -1.9342 -1.9140 -1.8126 -1.7617 -1.7162 -1.7127 -1.7003 -1.5589 -1.5421 -1.3859 -1.2694 -1.2623 -1.2521 -1.2487 -1.2316 -1.1404 -1.1157 -1.1083 -1.1046 -1.0867 -1.0813 -1.0378 -0.9131 -0.9046 -0.8527 -0.8422 -0.8265 -0.8140 -0.8108 -0.8012 -0.7922 -0.7905 -0.7446 -0.7385 -0.7260 -0.7090 -0.7031 -0.6417 -0.5355 -0.5153 -0.4976 -0.4147 -0.3895 -0.3834 -0.3765 -0.3568 -0.3191 -0.3142 -0.2971 -0.2792 -0.2703 -0.2637 -0.2576 -0.2271 -0.1561 -0.0483 -0.0280 -0.0229 0.0035 0.0098 0.0126 0.0267 0.0464 0.0845 0.0956 0.0980 0.1151 0.1320 0.1335 0.1372 0.1419 0.2322 0.2358 0.2635 0.2920 0.3894 0.4025 0.4140 0.4212 0.4312 0.4342 0.4521 0.4582 0.4752 0.4777 0.4833 0.4856 0.5341 0.5522 0.5838 0.5976 0.6028 0.6037 0.6478 0.6548 0.6866 0.6889 0.6924 0.7000 0.7352 0.7504 0.7570 0.7695 0.7777 0.7928 0.8711 0.8894 0.8949 0.9131 0.9237 0.9340 0.9406 0.9678 1.0363 1.0430 1.0464 1.0751 1.0862 1.0961 1.1016 1.1034 1.1285 1.1296 1.1403 1.1447 1.1550 1.1885 1.1966 1.2104 1.2156 1.2913 1.2954 1.3086 1.3107 1.3158 1.3374 1.3598 1.3625 1.3653 1.3780 1.3878 1.4519 1.4583 1.4686 1.4877 1.5009 1.5077 1.5242 1.5328 1.5637 1.5728 1.6030 1.6450 1.6569 1.6612 1.6686 1.6814 1.7091 1.7396 1.7564 1.7588 1.7774 1.7887 1.8023 1.8190 1.8276 1.8547 1.8788 1.9013 1.9086 1.9379 1.9509 1.9516 1.9615 1.9860 2.0089 2.0139 2.0229 2.0517 2.0545 2.0769 2.0792 2.0948 2.1209 2.1266 2.1408 2.1430 2.1461 2.1559 2.1622 2.1656 2.1864 2.1999 2.2437 2.2555 2.2937 2.2955 2.3034 2.3067 2.3201 2.3355 2.3422 2.3478 2.3584 2.3646 2.3721 2.3832 2.3858 2.3943 2.4091 2.4274 2.4599 2.4617 2.4734 2.4981 2.5135 2.5197 2.5250 2.5315 2.5362 2.5481 2.5535 2.5784 2.5787 2.6163 2.6199 2.6227 2.6422 2.6840 2.7360 2.7625 2.7665 2.8115 2.8593 2.8703 2.8807 2.8910 2.8949 2.9859 3.0037 3.0118 3.0658 3.1074 3.2154 3.3995 3.7608 3.8037 3.9231 4.0423 4.0801 4.1120 4.2819 4.5413 4.9307 4.9968 5.0380 5.3082 5.3454 5.3966 5.4084 5.5261 5.6141 5.7400 5.9941 6.2314 6.2896 6.3623 6.8187 6.8745 6.9271 6.9877 7.1325 7.2400 7.3574 7.3922 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5925 -13.5116 -7.2821 -7.0749 -5.9951 -5.8871 -4.9997 -4.9197 -4.9179 -4.0809 -4.0765 -4.0218 -3.7200 -3.3332 -2.9967 -2.9287 -2.6383 -2.4181 -2.2534 -2.1536 -2.1393 -1.7595 -1.7427 -1.7351 -1.7279 -1.7169 -1.6727 -1.6561 -1.6548 -1.6283 -1.6170 -1.5690 -1.5415 -1.5118 -1.2508 -1.2495 -1.2436 -1.2328 -1.2148 -1.2114 -1.1275 -1.1207 -1.0850 -1.0642 -1.0524 -1.0482 -1.0335 -1.0198 -0.9968 -0.9909 -0.9800 -0.9522 -0.8858 -0.8845 -0.8551 -0.8345 -0.8191 -0.7956 -0.7898 -0.7260 -0.6765 -0.6755 -0.6670 -0.6318 -0.6292 -0.5914 -0.5476 -0.5098 -0.4884 -0.4804 -0.3657 -0.3622 -0.3394 -0.3185 -0.3163 -0.2754 -0.2718 -0.2582 -0.2168 -0.1907 -0.1589 -0.1210 -0.1204 -0.1069 -0.0557 -0.0543 0.0283 0.0293 0.0939 0.0947 0.1214 0.1233 0.1680 0.1681 0.2556 0.2885 0.3194 0.3250 0.3277 0.3458 0.3554 0.3608 0.3830 0.3845 0.4026 0.4627 0.4699 0.4737 0.4786 0.4902 0.4973 0.5030 0.5052 0.5133 0.5530 0.5638 0.6035 0.6836 0.7015 0.7047 0.7316 0.7375 0.7550 0.7661 0.7718 0.7826 0.7850 0.7970 0.8152 0.8284 0.8732 0.8799 0.8972 0.9138 0.9196 0.9302 0.9377 0.9405 0.9420 0.9657 0.9742 1.0174 1.0613 1.0750 1.0790 1.0851 1.0976 1.1021 1.1132 1.1176 1.1188 1.1500 1.1568 1.1743 1.2002 1.2070 1.2106 1.2384 1.3175 1.3353 1.3627 1.3674 1.3932 1.4017 1.4078 1.4149 1.4187 1.4219 1.4445 1.4588 1.4606 1.5066 1.5202 1.5376 1.5425 1.5514 1.5755 1.6066 1.6098 1.6140 1.6167 1.6683 1.6773 1.6796 1.6838 1.7038 1.7043 1.7700 1.8145 1.8220 1.8249 1.8296 1.8397 1.8671 1.8721 1.8749 1.8889 1.8917 1.8978 1.9219 1.9256 1.9678 1.9895 2.0037 2.0099 2.0447 2.0523 2.0609 2.0842 2.1011 2.1033 2.1101 2.1147 2.1200 2.1303 2.1550 2.1597 2.1662 2.1823 2.1956 2.2126 2.2519 2.2555 2.2734 2.3278 2.3389 2.3552 2.3789 2.4039 2.4288 2.4340 2.4422 2.4560 2.4586 2.4665 2.4821 2.4853 2.4870 2.4880 2.5000 2.5227 2.5702 2.5724 2.5833 2.5910 2.6002 2.6093 2.6128 2.6189 2.6279 2.6296 2.6435 2.6497 2.6612 2.6677 2.6820 2.6938 2.7359 2.7467 2.7562 2.9699 2.9937 3.1020 3.1068 3.1168 3.3836 3.6737 3.6896 4.1263 4.1337 4.1740 4.3244 4.3920 4.4028 4.5504 4.5998 4.6165 4.6357 4.6484 4.7612 4.8213 4.8280 5.3941 5.6384 5.7829 5.8523 5.8585 5.8719 5.9474 6.1186 6.2806 6.3080 6.3112 6.4798 6.6376 6.7201 6.7579 6.7799 7.1086 7.1132 the Fermi energy is 2.4167 ev ! total energy = -4875.92992797 Ry Harris-Foulkes estimate = -4875.92992797 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70554.14405758 Ry hartree contribution = 35815.75450692 Ry xc contribution = -2022.04442826 Ry ewald contribution = 31886.81280222 Ry Dispersion Correction = -2.24710773 Ry smearing contrib. (-TS) = -0.06164355 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell convergence has been achieved in 69 iterations negative rho (up, down): 6.229E-04 4.895E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00002574 0.00040688 0.00781732 atom 2 type 1 force = -0.00037020 -0.00003611 0.00783388 atom 3 type 1 force = -0.00011932 0.00003708 0.00615156 atom 4 type 1 force = 0.00003845 0.00000380 0.00743363 atom 5 type 1 force = -0.00074074 0.00019815 -0.01347785 atom 6 type 1 force = -0.00007965 0.00120239 -0.01284124 atom 7 type 1 force = 0.00121271 -0.00077299 -0.00153018 atom 8 type 1 force = 0.00078680 0.00028166 -0.00068155 atom 9 type 1 force = -0.00125117 -0.00091130 0.00105008 atom 10 type 1 force = -0.00135344 0.00049780 -0.00038073 atom 11 type 1 force = 0.00203062 -0.00020586 -0.00129813 atom 12 type 1 force = 0.00039289 -0.00120843 0.00027859 atom 13 type 1 force = -0.00000340 -0.00034504 0.00781092 atom 14 type 1 force = 0.00027750 0.00001199 0.00783062 atom 15 type 1 force = -0.00005917 -0.00002237 0.00626388 atom 16 type 1 force = 0.00003671 0.00005711 0.00626883 atom 17 type 1 force = 0.00017175 0.00041833 -0.01272760 atom 18 type 1 force = 0.00037489 0.00060915 -0.01271673 atom 19 type 1 force = 0.00058529 -0.00105241 0.00016383 atom 20 type 1 force = -0.00034672 0.00176581 0.00227899 atom 21 type 1 force = -0.00093450 -0.00041446 0.00023727 atom 22 type 1 force = 0.00053221 0.00224794 -0.00190801 atom 23 type 1 force = 0.00013730 0.00139028 -0.00106128 atom 24 type 1 force = -0.00148672 -0.00024889 -0.00074627 atom 25 type 1 force = -0.00003365 -0.00021427 0.00783340 atom 26 type 1 force = 0.00039693 -0.00000624 0.00776979 atom 27 type 1 force = 0.00011131 0.00007966 0.00618178 atom 28 type 1 force = 0.00004513 0.00004017 0.00633605 atom 29 type 1 force = 0.00090320 0.00058738 -0.01309539 atom 30 type 1 force = 0.00028941 0.00008665 -0.01316472 atom 31 type 1 force = 0.00000080 0.00032124 0.00233558 atom 32 type 1 force = 0.00045720 -0.00116901 -0.00027476 atom 33 type 1 force = 0.00081345 -0.00142997 -0.00203786 atom 34 type 1 force = -0.00099391 0.00060773 0.00096133 atom 35 type 1 force = -0.00242069 0.00102485 -0.00063547 atom 36 type 1 force = -0.00043348 0.00205752 -0.00120451 atom 37 type 1 force = -0.00000490 0.00029447 0.00778590 atom 38 type 1 force = -0.00024723 -0.00002465 0.00776319 atom 39 type 1 force = 0.00003093 -0.00001690 0.00623869 atom 40 type 1 force = -0.00003413 0.00003607 0.00636069 atom 41 type 1 force = 0.00045049 0.00107621 -0.01261427 atom 42 type 1 force = 0.00046595 0.00083641 -0.01323248 atom 43 type 1 force = -0.00092912 -0.00003787 0.00049321 atom 44 type 1 force = -0.00112206 0.00012536 0.00124889 atom 45 type 1 force = 0.00020707 -0.00026391 -0.00098568 atom 46 type 1 force = 0.00117444 0.00314516 -0.00148683 atom 47 type 1 force = -0.00034143 -0.00070273 0.00122415 atom 48 type 1 force = -0.00030971 -0.00124794 -0.00090010 atom 49 type 2 force = 0.00305487 -0.00278651 0.00015836 atom 50 type 2 force = 0.00357899 0.00229821 0.00173635 atom 51 type 3 force = -0.00446302 0.00014697 -0.00021515 atom 52 type 3 force = 0.00123123 -0.00258449 -0.00024876 atom 53 type 3 force = -0.00060477 -0.00286678 -0.00815895 atom 54 type 3 force = -0.00113114 -0.00332330 0.00177774 Total force = 0.015952 Total SCF correction = 0.000066 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.229E-04 4.895E-04 total stress (Ry/bohr**3) (kbar) P= -29.15 -0.00025675 -0.00000001 -0.00000089 -37.77 -0.00 -0.13 -0.00000001 -0.00025549 -0.00001048 -0.00 -37.58 -1.54 -0.00000089 -0.00001048 -0.00008217 -0.13 -1.54 -12.09 number of scf cycles = 52 number of bfgs steps = 51 energy old = -4875.9292778237 Ry energy new = -4875.9299279674 Ry CASE: energy _new < energy _old new trust radius = 0.0955241069 bohr new conv_thr = 0.0000000007 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.764885061 3.522525897 5.218217341 Ni 3.522402874 1.766079096 5.214462052 Ni 3.531434672 3.515944287 6.934428267 Ni 1.786455462 1.769071521 6.938477241 Ni 1.735093897 3.569499134 8.581275462 Ni 3.504431867 1.794874007 8.733898233 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.766315073 7.044189004 5.212059770 Ni 3.524381197 5.278398602 5.207008510 Ni 3.528500911 7.062019096 6.938207558 Ni 1.775152106 5.290596968 6.915893430 Ni 1.764259918 7.022698301 8.605203791 Ni 3.545809912 5.287027936 8.609278212 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.282038706 3.521441156 5.206563785 Ni 7.038698264 1.768741479 5.212731023 Ni 7.042002750 3.521779468 6.916395254 Ni 5.271533707 1.768967095 6.931892553 Ni 5.322710831 3.531613746 8.593187361 Ni 7.054396962 1.757286074 8.615986413 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.282514693 7.038307609 5.213258103 Ni 7.041177917 5.280694367 5.209666934 Ni 7.043049107 7.046421401 6.919627014 Ni 5.277056654 5.282386597 6.916492783 Ni 5.293223192 7.046828957 8.595304112 Ni 7.033121338 5.303333917 8.607591210 N 3.527808348 1.943433893 10.756393395 N 2.466970749 2.728564344 11.367615102 H 4.426456668 2.390739862 10.980591610 H 3.549415546 0.979822316 11.114034922 H 2.384435487 2.494721367 12.368323930 H 1.600292985 2.456982453 10.878916028 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001034 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001033 negative rho (up, down): 6.281E-04 4.990E-04 total cpu time spent up to now is 825.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 negative rho (up, down): 6.453E-04 4.967E-04 total cpu time spent up to now is 847.5 secs total energy = -4875.93020410 Ry Harris-Foulkes estimate = -4875.93034838 Ry estimated scf accuracy < 0.00138361 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.0 negative rho (up, down): 6.523E-04 5.035E-04 total cpu time spent up to now is 855.3 secs total energy = -4875.92966695 Ry Harris-Foulkes estimate = -4875.93081169 Ry estimated scf accuracy < 0.04199600 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.0 negative rho (up, down): 6.709E-04 5.229E-04 total cpu time spent up to now is 862.5 secs total energy = -4875.92998229 Ry Harris-Foulkes estimate = -4875.93050521 Ry estimated scf accuracy < 0.03553213 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.0 negative rho (up, down): 6.876E-04 5.418E-04 total cpu time spent up to now is 869.6 secs total energy = -4875.93002205 Ry Harris-Foulkes estimate = -4875.93050327 Ry estimated scf accuracy < 0.04161786 Ry total magnetization = 29.93 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.0 negative rho (up, down): 6.476E-04 5.036E-04 total cpu time spent up to now is 876.9 secs total energy = -4875.93023272 Ry Harris-Foulkes estimate = -4875.93033819 Ry estimated scf accuracy < 0.00266784 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.0 negative rho (up, down): 6.271E-04 4.906E-04 total cpu time spent up to now is 884.9 secs total energy = -4875.93019818 Ry Harris-Foulkes estimate = -4875.93045089 Ry estimated scf accuracy < 0.00445256 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.0 negative rho (up, down): 6.257E-04 4.892E-04 total cpu time spent up to now is 892.8 secs total energy = -4875.93032823 Ry Harris-Foulkes estimate = -4875.93036721 Ry estimated scf accuracy < 0.00064498 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.891E-04 total cpu time spent up to now is 899.9 secs total energy = -4875.93035157 Ry Harris-Foulkes estimate = -4875.93035791 Ry estimated scf accuracy < 0.00012306 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.77 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.895E-04 total cpu time spent up to now is 907.0 secs total energy = -4875.93035006 Ry Harris-Foulkes estimate = -4875.93036636 Ry estimated scf accuracy < 0.00028626 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.885E-04 total cpu time spent up to now is 914.1 secs total energy = -4875.93035575 Ry Harris-Foulkes estimate = -4875.93036266 Ry estimated scf accuracy < 0.00008662 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.895E-04 total cpu time spent up to now is 921.3 secs total energy = -4875.93035915 Ry Harris-Foulkes estimate = -4875.93036325 Ry estimated scf accuracy < 0.00007850 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.0 negative rho (up, down): 6.227E-04 4.889E-04 total cpu time spent up to now is 929.2 secs total energy = -4875.93035799 Ry Harris-Foulkes estimate = -4875.93036530 Ry estimated scf accuracy < 0.00011623 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.892E-04 total cpu time spent up to now is 936.5 secs total energy = -4875.93035496 Ry Harris-Foulkes estimate = -4875.93036970 Ry estimated scf accuracy < 0.00112091 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 1.0 negative rho (up, down): 6.223E-04 4.893E-04 total cpu time spent up to now is 943.5 secs total energy = -4875.93036215 Ry Harris-Foulkes estimate = -4875.93036368 Ry estimated scf accuracy < 0.00007847 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.892E-04 total cpu time spent up to now is 950.9 secs total energy = -4875.93036197 Ry Harris-Foulkes estimate = -4875.93036465 Ry estimated scf accuracy < 0.00017680 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.889E-04 total cpu time spent up to now is 957.9 secs total energy = -4875.93036283 Ry Harris-Foulkes estimate = -4875.93036394 Ry estimated scf accuracy < 0.00002326 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.889E-04 total cpu time spent up to now is 965.1 secs total energy = -4875.93036278 Ry Harris-Foulkes estimate = -4875.93036422 Ry estimated scf accuracy < 0.00003996 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.889E-04 total cpu time spent up to now is 972.2 secs total energy = -4875.93036347 Ry Harris-Foulkes estimate = -4875.93036372 Ry estimated scf accuracy < 0.00000431 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.72E-10, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 979.3 secs total energy = -4875.93036354 Ry Harris-Foulkes estimate = -4875.93036370 Ry estimated scf accuracy < 0.00000193 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.889E-04 total cpu time spent up to now is 986.4 secs total energy = -4875.93036353 Ry Harris-Foulkes estimate = -4875.93036385 Ry estimated scf accuracy < 0.00000721 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 993.6 secs total energy = -4875.93036365 Ry Harris-Foulkes estimate = -4875.93036377 Ry estimated scf accuracy < 0.00000127 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1000.8 secs total energy = -4875.93036367 Ry Harris-Foulkes estimate = -4875.93036375 Ry estimated scf accuracy < 0.00000148 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1008.0 secs total energy = -4875.93036353 Ry Harris-Foulkes estimate = -4875.93036388 Ry estimated scf accuracy < 0.00002208 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1015.2 secs total energy = -4875.93036368 Ry Harris-Foulkes estimate = -4875.93036377 Ry estimated scf accuracy < 0.00000493 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1022.4 secs total energy = -4875.93036366 Ry Harris-Foulkes estimate = -4875.93036381 Ry estimated scf accuracy < 0.00000968 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1029.5 secs total energy = -4875.93036373 Ry Harris-Foulkes estimate = -4875.93036377 Ry estimated scf accuracy < 0.00000159 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1036.7 secs total energy = -4875.93036373 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000076 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1043.8 secs total energy = -4875.93036375 Ry Harris-Foulkes estimate = -4875.93036376 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1051.0 secs total energy = -4875.93036376 Ry Harris-Foulkes estimate = -4875.93036376 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1058.1 secs total energy = -4875.93036376 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1065.2 secs total energy = -4875.93036377 Ry Harris-Foulkes estimate = -4875.93036377 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1072.4 secs total energy = -4875.93036377 Ry Harris-Foulkes estimate = -4875.93036377 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1079.6 secs total energy = -4875.93036376 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000156 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1086.6 secs total energy = -4875.93036377 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000088 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1093.8 secs total energy = -4875.93036377 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000087 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1101.0 secs total energy = -4875.93036378 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1108.2 secs total energy = -4875.93036377 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1115.3 secs total energy = -4875.93036378 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1122.5 secs total energy = -4875.93036378 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1129.7 secs total energy = -4875.93036378 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1136.8 secs total energy = -4875.93036378 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1143.9 secs total energy = -4875.93036378 Ry Harris-Foulkes estimate = -4875.93036378 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1151.0 secs total energy = -4875.93036378 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1158.2 secs total energy = -4875.93036378 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1165.3 secs total energy = -4875.93036378 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.888E-04 total cpu time spent up to now is 1172.5 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1179.6 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1186.8 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1193.9 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.20E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1201.0 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 6.4E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1208.2 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1215.2 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1222.3 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1229.4 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1236.6 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1243.7 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1250.9 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 3.6E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1258.0 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 6.1E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.24E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1265.1 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1272.3 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1279.5 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 4.9E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1286.6 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1293.7 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 9.0E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1300.8 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1307.8 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1314.9 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1322.1 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1329.2 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1336.3 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 8.3E-10 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1343.4 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 8.2E-10 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1350.6 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 9.1E-10 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1357.7 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 6.9E-10 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1364.9 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1372.1 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1379.2 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 4.0E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1386.5 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1393.6 secs total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 9.5E-10 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7296 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6627 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6652 constr: 0.0000 atom: 5 charge: 7.6868 magn: 0.6256 constr: 0.0000 atom: 6 charge: 7.6865 magn: 0.6315 constr: 0.0000 atom: 7 charge: 7.6926 magn: 0.6207 constr: 0.0000 atom: 8 charge: 7.6922 magn: 0.6321 constr: 0.0000 atom: 9 charge: 7.6876 magn: 0.6519 constr: 0.0000 atom: 10 charge: 7.6876 magn: 0.6477 constr: 0.0000 atom: 11 charge: 7.6857 magn: 0.7100 constr: 0.0000 atom: 12 charge: 7.6696 magn: 0.5992 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7308 constr: 0.0000 atom: 15 charge: 7.6806 magn: 0.6621 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6554 constr: 0.0000 atom: 17 charge: 7.6865 magn: 0.6287 constr: 0.0000 atom: 18 charge: 7.6868 magn: 0.6187 constr: 0.0000 atom: 19 charge: 7.6922 magn: 0.6213 constr: 0.0000 atom: 20 charge: 7.6917 magn: 0.6314 constr: 0.0000 atom: 21 charge: 7.6873 magn: 0.6459 constr: 0.0000 atom: 22 charge: 7.6909 magn: 0.6465 constr: 0.0000 atom: 23 charge: 7.6821 magn: 0.7162 constr: 0.0000 atom: 24 charge: 7.6820 magn: 0.7080 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7338 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6561 constr: 0.0000 atom: 29 charge: 7.6870 magn: 0.6220 constr: 0.0000 atom: 30 charge: 7.6866 magn: 0.6328 constr: 0.0000 atom: 31 charge: 7.6932 magn: 0.6188 constr: 0.0000 atom: 32 charge: 7.6919 magn: 0.6338 constr: 0.0000 atom: 33 charge: 7.6905 magn: 0.6507 constr: 0.0000 atom: 34 charge: 7.6881 magn: 0.6470 constr: 0.0000 atom: 35 charge: 7.6877 magn: 0.7055 constr: 0.0000 atom: 36 charge: 7.6821 magn: 0.6955 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7325 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7320 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6615 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6544 constr: 0.0000 atom: 41 charge: 7.6866 magn: 0.6229 constr: 0.0000 atom: 42 charge: 7.6871 magn: 0.6210 constr: 0.0000 atom: 43 charge: 7.6924 magn: 0.6212 constr: 0.0000 atom: 44 charge: 7.6922 magn: 0.6344 constr: 0.0000 atom: 45 charge: 7.6899 magn: 0.6480 constr: 0.0000 atom: 46 charge: 7.6904 magn: 0.6487 constr: 0.0000 atom: 47 charge: 7.6837 magn: 0.7178 constr: 0.0000 atom: 48 charge: 7.6841 magn: 0.7201 constr: 0.0000 atom: 49 charge: 1.3303 magn: 0.0075 constr: 0.0000 atom: 50 charge: 1.3325 magn: -0.0018 constr: 0.0000 atom: 51 charge: 0.4144 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.4759 magn: -0.0003 constr: 0.0000 atom: 53 charge: 0.4420 magn: 0.0004 constr: 0.0000 atom: 54 charge: 0.4781 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 1400.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6008 -13.5047 -7.2912 -7.0736 -6.5784 -5.9879 -5.5968 -4.2795 -3.7463 -3.7388 -3.7360 -3.7290 -3.0834 -2.9864 -2.9861 -2.9758 -2.9013 -2.6573 -2.4839 -2.4783 -2.4715 -2.4702 -2.2968 -2.2664 -2.2649 -2.2121 -2.2115 -2.2079 -2.1659 -2.1657 -2.0784 -2.0764 -2.0736 -1.9993 -1.8230 -1.8143 -1.8032 -1.7692 -1.7691 -1.5842 -1.5431 -1.5414 -1.5413 -1.4719 -1.4219 -1.4205 -1.4166 -1.4010 -1.4006 -1.3873 -1.2835 -1.2810 -1.2699 -1.2666 -1.2523 -1.2453 -1.0755 -0.9838 -0.9826 -0.9776 -0.9767 -0.9754 -0.9716 -0.9682 -0.9671 -0.8368 -0.8356 -0.8351 -0.8290 -0.8270 -0.8262 -0.8178 -0.8167 -0.8120 -0.8062 -0.7506 -0.7491 -0.7474 -0.7462 -0.7264 -0.7232 -0.7218 -0.6907 -0.6328 -0.6327 -0.6311 -0.6286 -0.5578 -0.5415 -0.4575 -0.4551 -0.4508 -0.4290 -0.3974 -0.3949 -0.3915 -0.3902 -0.2658 -0.2648 -0.2628 -0.2589 -0.2302 -0.2041 -0.1965 -0.1912 -0.1779 -0.1178 -0.1071 -0.1031 -0.0992 -0.0970 -0.0948 -0.0920 -0.0913 -0.0304 -0.0246 -0.0221 -0.0113 0.0031 0.0183 0.0231 0.0318 0.0363 0.1144 0.1221 0.1313 0.1333 0.1376 0.1423 0.1527 0.1739 0.2780 0.2799 0.2830 0.3061 0.3221 0.3223 0.4681 0.4728 0.4796 0.4955 0.5019 0.5507 0.5782 0.5788 0.5792 0.5793 0.6016 0.6057 0.6399 0.6464 0.6486 0.6622 0.6642 0.6735 0.6744 0.6827 0.7022 0.7544 0.7552 0.7693 0.7971 0.8003 0.8085 0.8346 0.8532 0.8570 0.8592 0.8684 0.8856 0.8922 0.8926 0.8940 0.8946 0.9288 0.9339 0.9598 0.9625 0.9727 0.9849 0.9873 0.9886 0.9970 1.0006 1.0489 1.0692 1.0718 1.0723 1.0982 1.0990 1.1018 1.1082 1.1225 1.1465 1.1523 1.1528 1.1601 1.2129 1.2525 1.2601 1.2669 1.3006 1.3057 1.3210 1.3239 1.3257 1.3278 1.3305 1.3335 1.3364 1.3426 1.4348 1.4839 1.4882 1.4907 1.5056 1.5210 1.5229 1.5272 1.5471 1.5826 1.5968 1.6356 1.6376 1.6607 1.6701 1.6705 1.6731 1.6858 1.6913 1.6927 1.7272 1.7283 1.7448 1.7570 1.7590 1.8167 1.8235 1.8264 1.8386 1.8405 1.8457 1.8481 1.8515 1.8528 1.8555 1.8750 1.9473 1.9478 1.9581 1.9612 1.9669 1.9688 1.9710 1.9718 1.9980 1.9988 2.0428 2.2318 2.2343 2.5686 2.5777 2.5831 2.6181 2.6259 2.6346 2.6488 2.7281 3.1912 3.2080 3.2165 3.2275 3.3046 3.3601 3.3723 3.3878 3.3925 3.6969 3.7047 3.7223 3.9082 4.3312 5.0649 5.2695 5.2744 5.2767 5.3007 5.3395 5.5702 6.0243 6.5228 6.5548 6.6911 6.8217 6.8285 6.9167 6.9488 6.9628 6.9629 7.0861 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6008 -13.5049 -7.2933 -7.0714 -6.2313 -5.9665 -5.2768 -5.1974 -4.3271 -3.9760 -3.4883 -3.4852 -3.1598 -2.9343 -2.8629 -2.8513 -2.8461 -2.7306 -2.6011 -2.5916 -2.5507 -2.5104 -2.3076 -2.2949 -2.2489 -2.1692 -2.1412 -2.0874 -2.0848 -1.9828 -1.9629 -1.9513 -1.9365 -1.8999 -1.7579 -1.7076 -1.6868 -1.6657 -1.6549 -1.6293 -1.6136 -1.6073 -1.5935 -1.5002 -1.4776 -1.4151 -1.3797 -1.3762 -1.3729 -1.3696 -1.3588 -1.3344 -1.3185 -1.2778 -1.2698 -1.2584 -1.2287 -1.2164 -1.1953 -1.1802 -1.1769 -1.1659 -1.1130 -1.1000 -1.0876 -1.0092 -0.9274 -0.9201 -0.8532 -0.8471 -0.8121 -0.8012 -0.7989 -0.7952 -0.7881 -0.7849 -0.7793 -0.7715 -0.7250 -0.6196 -0.6145 -0.5745 -0.5698 -0.5435 -0.5217 -0.5197 -0.4973 -0.4878 -0.4362 -0.4249 -0.3996 -0.3981 -0.3969 -0.3910 -0.3703 -0.3617 -0.3437 -0.3280 -0.2886 -0.2552 -0.2506 -0.1844 -0.1434 -0.1395 -0.1215 -0.1196 -0.1138 -0.1078 -0.0931 -0.0913 -0.0847 -0.0756 -0.0336 -0.0277 0.0058 0.0204 0.0310 0.0532 0.0554 0.0815 0.0931 0.1051 0.1117 0.1183 0.1194 0.1242 0.1565 0.1681 0.2205 0.2297 0.2428 0.2488 0.2542 0.2634 0.2742 0.2773 0.3013 0.3072 0.3265 0.4156 0.4255 0.4415 0.4505 0.4694 0.4728 0.4765 0.4859 0.4892 0.4957 0.5140 0.5224 0.5268 0.5566 0.5604 0.6198 0.6810 0.6858 0.7036 0.7113 0.7149 0.7290 0.7338 0.7403 0.7445 0.7473 0.7583 0.7680 0.7899 0.8687 0.8850 0.8902 0.8917 0.9296 0.9372 0.9439 0.9568 1.0092 1.0161 1.0195 1.0297 1.0434 1.0626 1.0897 1.1077 1.1124 1.1327 1.1378 1.1551 1.1962 1.2090 1.2304 1.2368 1.2461 1.2581 1.2701 1.2719 1.2820 1.2957 1.3019 1.3091 1.3258 1.3400 1.3614 1.3683 1.3719 1.3827 1.3853 1.3907 1.4072 1.4616 1.4683 1.4809 1.4835 1.4945 1.4998 1.5036 1.5084 1.5403 1.5561 1.5569 1.5859 1.5878 1.5923 1.5975 1.6317 1.6528 1.6582 1.6634 1.6669 1.6703 1.6841 1.6903 1.6946 1.7050 1.7121 1.7168 1.7271 1.7457 1.7525 1.7682 1.7716 1.7785 1.7800 1.7863 1.7935 1.8128 1.8156 1.8459 1.8513 1.8591 1.8607 1.8757 1.8964 1.9489 1.9694 1.9754 1.9985 2.0098 2.0711 2.2480 2.2548 2.2954 2.3014 2.4475 2.4562 2.4971 2.5275 2.5374 2.7141 2.9264 3.4774 3.5262 3.6820 3.7105 3.7470 3.8240 4.0170 4.1533 4.6996 4.7828 4.9593 5.0565 5.0646 5.0932 5.2672 5.3249 5.4163 5.6253 5.7581 6.1560 6.2078 6.3771 6.6291 6.7866 6.8684 6.9489 7.0076 7.0856 7.2767 7.3257 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6007 -13.5056 -7.2946 -7.0727 -5.9842 -5.8494 -4.9611 -4.8902 -4.8841 -4.0759 -4.0626 -4.0160 -3.7067 -3.3849 -3.0678 -2.9802 -2.7354 -2.5881 -2.3883 -2.3287 -2.3190 -2.0852 -2.0636 -2.0625 -2.0557 -2.0118 -1.9817 -1.9558 -1.9228 -1.9175 -1.8929 -1.8798 -1.8475 -1.8095 -1.6714 -1.6678 -1.6446 -1.6342 -1.6052 -1.6044 -1.5831 -1.5245 -1.5175 -1.5065 -1.4967 -1.4954 -1.4714 -1.4582 -1.4355 -1.4341 -1.4208 -1.4031 -1.3731 -1.3711 -1.3655 -1.3609 -1.3177 -1.2885 -1.2826 -1.2632 -1.2083 -1.2072 -1.0748 -1.0734 -1.0440 -1.0372 -1.0190 -0.9548 -0.9453 -0.9094 -0.8974 -0.8877 -0.8358 -0.8251 -0.8247 -0.7969 -0.7642 -0.7539 -0.6250 -0.6141 -0.6047 -0.6025 -0.5996 -0.5935 -0.5794 -0.5328 -0.5191 -0.4992 -0.4959 -0.4936 -0.4519 -0.4309 -0.4134 -0.4130 -0.3094 -0.2811 -0.2792 -0.2197 -0.1964 -0.1920 -0.1814 -0.1477 -0.1403 -0.1357 -0.1153 -0.1092 -0.1031 -0.0817 -0.0700 -0.0474 -0.0453 -0.0390 -0.0371 -0.0343 0.0503 0.0536 0.0570 0.0699 0.0966 0.1066 0.1161 0.1198 0.1261 0.1371 0.1398 0.1622 0.1661 0.1678 0.1866 0.2032 0.2261 0.2348 0.2368 0.2522 0.2653 0.2812 0.2916 0.2956 0.3072 0.3174 0.3790 0.4149 0.4228 0.4355 0.4440 0.4655 0.4679 0.4947 0.5101 0.5214 0.5357 0.5363 0.5403 0.5450 0.5516 0.5691 0.5790 0.6308 0.6769 0.6905 0.7360 0.7404 0.7418 0.7622 0.7691 0.7749 0.7814 0.7827 0.7896 0.7986 0.8007 0.8423 0.8688 0.8791 0.8944 0.9080 0.9434 0.9591 0.9606 0.9658 0.9759 1.0404 1.0495 1.0620 1.0627 1.0672 1.0999 1.1322 1.1368 1.1408 1.1801 1.1864 1.1909 1.1927 1.2044 1.2080 1.2111 1.2148 1.2399 1.2590 1.2622 1.3020 1.3122 1.3620 1.3655 1.3723 1.3789 1.3852 1.3902 1.4185 1.4304 1.4394 1.4416 1.4453 1.4609 1.4729 1.4797 1.4914 1.5023 1.5131 1.5475 1.5713 1.5954 1.6082 1.6239 1.6287 1.6726 1.6947 1.6965 1.7121 1.7219 1.7329 1.7345 1.7376 1.7545 1.7632 1.7649 1.7696 1.7754 1.7829 1.7977 1.8206 1.8335 1.8365 1.8448 1.8496 1.8533 1.8560 1.8636 1.8668 1.8714 1.8749 1.8816 1.8870 1.8889 1.9184 1.9529 1.9609 1.9670 2.0201 2.4487 2.5166 2.5620 2.5638 2.6775 3.0184 3.2275 3.2453 3.6692 3.6710 3.8760 3.9870 3.9999 4.0069 4.2573 4.2846 4.3588 4.3750 4.3896 4.5463 4.5520 4.6136 5.3272 5.4458 5.5945 5.6028 5.6193 5.6382 5.7209 6.0165 6.0353 6.0406 6.2308 6.4836 6.5351 6.5465 6.6193 6.7266 6.8993 6.9155 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6007 -13.5056 -7.2927 -7.0740 -6.2292 -5.9543 -5.2787 -5.1992 -4.3309 -3.9792 -3.4867 -3.4842 -3.1729 -2.9153 -2.8638 -2.8513 -2.8449 -2.7374 -2.6005 -2.5915 -2.5512 -2.5018 -2.3076 -2.2952 -2.2468 -2.1689 -2.1461 -2.0900 -2.0860 -1.9834 -1.9617 -1.9513 -1.9384 -1.8936 -1.7553 -1.7082 -1.6868 -1.6656 -1.6548 -1.6284 -1.6188 -1.6078 -1.5933 -1.4992 -1.4812 -1.4164 -1.3790 -1.3763 -1.3738 -1.3694 -1.3562 -1.3341 -1.3187 -1.2782 -1.2689 -1.2597 -1.2287 -1.2161 -1.1961 -1.1833 -1.1759 -1.1663 -1.1144 -1.0997 -1.0876 -1.0094 -0.9280 -0.9194 -0.8525 -0.8483 -0.8126 -0.8035 -0.8000 -0.7958 -0.7866 -0.7838 -0.7794 -0.7708 -0.7254 -0.6187 -0.6143 -0.5754 -0.5673 -0.5430 -0.5228 -0.5196 -0.4965 -0.4845 -0.4369 -0.4270 -0.3991 -0.3983 -0.3980 -0.3875 -0.3695 -0.3631 -0.3450 -0.3287 -0.2908 -0.2548 -0.2509 -0.1847 -0.1437 -0.1381 -0.1215 -0.1189 -0.1168 -0.1080 -0.0935 -0.0917 -0.0841 -0.0772 -0.0335 -0.0275 0.0058 0.0199 0.0304 0.0541 0.0555 0.0797 0.0948 0.1068 0.1118 0.1173 0.1200 0.1248 0.1569 0.1667 0.2169 0.2307 0.2432 0.2474 0.2543 0.2632 0.2750 0.2782 0.2991 0.3079 0.3264 0.4146 0.4263 0.4418 0.4499 0.4683 0.4713 0.4787 0.4842 0.4892 0.4948 0.5138 0.5235 0.5257 0.5572 0.5624 0.6215 0.6803 0.6927 0.7024 0.7111 0.7153 0.7294 0.7343 0.7410 0.7453 0.7472 0.7569 0.7683 0.7867 0.8682 0.8837 0.8895 0.8926 0.9284 0.9350 0.9443 0.9620 1.0087 1.0163 1.0204 1.0297 1.0438 1.0623 1.0901 1.1104 1.1129 1.1261 1.1416 1.1542 1.1964 1.2093 1.2296 1.2386 1.2463 1.2569 1.2710 1.2736 1.2828 1.2945 1.3022 1.3094 1.3186 1.3396 1.3613 1.3685 1.3717 1.3809 1.3854 1.3922 1.4073 1.4611 1.4685 1.4793 1.4842 1.4944 1.4991 1.5022 1.5084 1.5408 1.5572 1.5630 1.5856 1.5880 1.5925 1.5957 1.6313 1.6529 1.6576 1.6634 1.6665 1.6699 1.6847 1.6892 1.6942 1.7046 1.7122 1.7174 1.7286 1.7445 1.7532 1.7682 1.7713 1.7784 1.7798 1.7856 1.7935 1.8083 1.8156 1.8461 1.8544 1.8594 1.8601 1.8754 1.8971 1.9498 1.9687 1.9750 2.0013 2.0101 2.0712 2.2470 2.2564 2.2956 2.3006 2.4441 2.4590 2.4829 2.5342 2.5448 2.7081 2.9301 3.4860 3.5157 3.6846 3.7060 3.7448 3.8066 4.0072 4.1661 4.7123 4.7677 4.9675 5.0556 5.0629 5.0942 5.1983 5.3397 5.4367 5.5961 5.7663 6.1541 6.1846 6.3626 6.6286 6.8258 6.8680 6.9101 7.0112 7.1361 7.2857 7.3247 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6007 -13.5056 -7.2944 -7.0726 -5.9817 -5.8523 -4.9636 -4.8867 -4.8855 -4.0695 -4.0637 -4.0172 -3.7112 -3.3888 -3.0504 -2.9824 -2.7553 -2.5824 -2.3869 -2.3297 -2.3152 -2.0857 -2.0639 -2.0627 -2.0551 -2.0100 -1.9813 -1.9580 -1.9226 -1.9174 -1.8938 -1.8779 -1.8474 -1.8096 -1.6718 -1.6680 -1.6428 -1.6363 -1.6048 -1.6041 -1.5834 -1.5242 -1.5162 -1.5073 -1.4973 -1.4953 -1.4713 -1.4580 -1.4348 -1.4333 -1.4208 -1.4054 -1.3728 -1.3713 -1.3659 -1.3608 -1.3175 -1.2879 -1.2831 -1.2626 -1.2092 -1.2063 -1.0754 -1.0729 -1.0440 -1.0373 -1.0191 -0.9517 -0.9480 -0.9100 -0.8943 -0.8899 -0.8389 -0.8251 -0.8215 -0.7968 -0.7613 -0.7556 -0.6240 -0.6166 -0.6044 -0.6026 -0.5970 -0.5934 -0.5797 -0.5355 -0.5179 -0.4994 -0.4968 -0.4943 -0.4555 -0.4316 -0.4134 -0.4129 -0.3075 -0.2826 -0.2782 -0.2208 -0.1979 -0.1924 -0.1801 -0.1457 -0.1418 -0.1342 -0.1144 -0.1110 -0.1035 -0.0843 -0.0679 -0.0472 -0.0448 -0.0381 -0.0372 -0.0335 0.0483 0.0511 0.0596 0.0743 0.0970 0.1076 0.1126 0.1190 0.1237 0.1351 0.1379 0.1636 0.1663 0.1685 0.1900 0.2030 0.2271 0.2342 0.2361 0.2535 0.2636 0.2873 0.2922 0.2964 0.3073 0.3170 0.3784 0.4101 0.4232 0.4353 0.4434 0.4665 0.4701 0.4972 0.5122 0.5234 0.5359 0.5367 0.5400 0.5445 0.5523 0.5692 0.5744 0.6268 0.6751 0.6912 0.7382 0.7398 0.7461 0.7614 0.7684 0.7758 0.7801 0.7854 0.7914 0.7971 0.8031 0.8416 0.8698 0.8770 0.8951 0.9077 0.9464 0.9598 0.9623 0.9643 0.9743 1.0409 1.0482 1.0584 1.0625 1.0688 1.0983 1.1322 1.1383 1.1412 1.1768 1.1856 1.1885 1.1908 1.2030 1.2109 1.2120 1.2144 1.2387 1.2580 1.2604 1.3029 1.3111 1.3630 1.3644 1.3786 1.3834 1.3846 1.3907 1.4183 1.4341 1.4398 1.4420 1.4463 1.4536 1.4731 1.4816 1.4913 1.4970 1.5104 1.5470 1.5711 1.5982 1.6089 1.6267 1.6298 1.6728 1.6942 1.6949 1.7084 1.7216 1.7323 1.7356 1.7388 1.7555 1.7634 1.7637 1.7695 1.7756 1.7821 1.7956 1.8201 1.8336 1.8367 1.8455 1.8508 1.8535 1.8542 1.8638 1.8680 1.8709 1.8750 1.8834 1.8874 1.8881 1.9187 1.9526 1.9577 1.9670 2.0192 2.4437 2.5223 2.5596 2.5639 2.6835 3.0044 3.2276 3.2424 3.6689 3.6726 3.8771 3.9899 4.0059 4.0378 4.2569 4.2761 4.3507 4.3875 4.4048 4.5313 4.5497 4.5681 5.3294 5.5001 5.5941 5.6080 5.6184 5.6400 5.7642 5.9987 6.0350 6.0549 6.1804 6.4247 6.5311 6.5488 6.6233 6.7327 6.9108 6.9165 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5910 -13.5005 -7.2866 -7.0679 -6.6287 -5.9931 -5.6409 -4.3124 -3.7525 -3.7477 -3.7449 -3.7382 -3.0470 -2.9653 -2.9649 -2.9550 -2.8555 -2.5518 -2.1440 -2.1420 -2.1247 -2.1237 -2.0204 -1.9689 -1.9674 -1.9635 -1.9574 -1.9564 -1.9400 -1.9128 -1.9111 -1.8983 -1.8977 -1.8552 -1.4339 -1.4171 -1.2799 -1.2546 -1.2268 -1.2230 -1.2222 -1.2079 -1.2078 -1.1073 -1.1060 -1.1040 -1.0544 -0.9159 -0.9134 -0.9103 -0.9018 -0.8811 -0.8356 -0.8350 -0.8115 -0.7617 -0.6039 -0.6023 -0.6002 -0.5823 -0.4906 -0.4719 -0.3881 -0.3859 -0.3830 -0.3801 -0.2994 -0.2976 -0.2895 -0.2850 -0.2730 -0.2716 -0.2674 -0.2635 -0.2594 -0.2525 -0.2076 -0.1979 -0.1918 -0.1652 -0.1489 -0.1484 -0.1470 -0.1255 -0.0814 -0.0812 -0.0811 -0.0798 0.0504 0.0544 0.0557 0.0717 0.0831 0.0865 0.0886 0.0904 0.0941 0.2572 0.2584 0.2852 0.2859 0.3399 0.3603 0.3681 0.3693 0.4181 0.4287 0.4418 0.4433 0.4683 0.4765 0.4770 0.4905 0.4934 0.5719 0.5798 0.5820 0.5860 0.5952 0.5991 0.6713 0.6936 0.6983 0.6994 0.7016 0.7043 0.7082 0.7567 0.7580 0.7662 0.7853 0.8863 0.8918 0.9003 0.9208 0.9228 0.9234 0.9293 0.9438 1.0318 1.0329 1.1113 1.1574 1.2297 1.2429 1.2603 1.2650 1.2708 1.2934 1.2942 1.2942 1.2952 1.3034 1.3142 1.3309 1.3329 1.3508 1.3592 1.3599 1.3749 1.3766 1.3919 1.4235 1.4540 1.4595 1.4609 1.4615 1.4754 1.4778 1.4893 1.5306 1.5335 1.5472 1.5739 1.5780 1.5813 1.5969 1.6008 1.6022 1.6062 1.6382 1.6572 1.6582 1.6593 1.6984 1.7022 1.7027 1.7166 1.7197 1.7377 1.7426 1.7502 1.7563 1.7837 1.7996 1.8011 1.8026 1.8073 1.8582 1.8651 1.9084 1.9138 1.9177 1.9391 1.9467 2.0098 2.0302 2.0349 2.0555 2.0650 2.0670 2.0686 2.0717 2.0728 2.0823 2.0847 2.1069 2.1457 2.1487 2.1569 2.2034 2.2362 2.2736 2.3514 2.3942 2.3958 2.4169 2.4445 2.4463 2.4502 2.4608 2.4675 2.4696 2.4766 2.4787 2.4866 2.4923 2.5005 2.5020 2.5291 2.5302 2.5816 2.5997 2.6006 2.6044 2.6083 2.6097 2.6125 2.7037 2.7283 2.7290 2.7310 2.7507 2.7536 2.7599 2.7607 2.7616 2.7751 2.8950 2.9302 2.9392 2.9654 3.0516 3.0709 3.1404 3.1522 3.1567 3.1784 3.3832 3.6177 3.6250 3.6300 3.6927 3.8561 3.8583 3.8612 3.8757 4.1290 4.1356 4.1520 4.2598 4.3697 5.0735 5.2961 5.2979 5.5158 5.5459 5.5881 5.7931 6.0228 6.5117 6.6559 6.7797 6.9065 6.9134 7.0117 7.0550 7.1173 7.1607 7.1608 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5910 -13.5007 -7.2888 -7.0653 -6.2796 -5.9697 -5.3224 -5.2416 -4.3606 -4.0024 -3.4802 -3.4780 -3.1502 -2.8669 -2.7858 -2.7717 -2.7702 -2.6485 -2.4737 -2.3821 -2.3761 -2.3406 -1.9879 -1.9849 -1.9618 -1.9369 -1.9120 -1.8169 -1.7687 -1.7232 -1.7173 -1.7111 -1.5640 -1.5460 -1.3933 -1.2758 -1.2675 -1.2560 -1.2534 -1.2321 -1.1467 -1.1195 -1.1139 -1.1100 -1.0918 -1.0859 -1.0423 -0.9187 -0.9077 -0.8570 -0.8484 -0.8325 -0.8183 -0.8164 -0.8070 -0.7992 -0.7975 -0.7482 -0.7430 -0.7293 -0.7133 -0.7059 -0.6432 -0.5405 -0.5161 -0.5024 -0.4183 -0.3949 -0.3876 -0.3799 -0.3599 -0.3248 -0.3189 -0.2999 -0.2850 -0.2742 -0.2683 -0.2656 -0.2322 -0.1608 -0.0526 -0.0324 -0.0280 -0.0013 0.0046 0.0058 0.0215 0.0413 0.0800 0.0915 0.0924 0.1106 0.1267 0.1289 0.1349 0.1368 0.2268 0.2316 0.2593 0.2860 0.3852 0.3977 0.4094 0.4161 0.4238 0.4301 0.4490 0.4515 0.4699 0.4745 0.4771 0.4816 0.5288 0.5466 0.5752 0.5938 0.5963 0.5985 0.6441 0.6494 0.6814 0.6854 0.6875 0.6954 0.7300 0.7458 0.7548 0.7634 0.7725 0.7903 0.8691 0.8845 0.8892 0.9090 0.9208 0.9279 0.9351 0.9633 1.0311 1.0374 1.0411 1.0781 1.0830 1.0888 1.0986 1.1020 1.1186 1.1237 1.1352 1.1436 1.1542 1.1785 1.1897 1.1999 1.2133 1.2834 1.2916 1.3020 1.3060 1.3120 1.3323 1.3570 1.3614 1.3632 1.3705 1.3833 1.4487 1.4558 1.4643 1.4834 1.4971 1.5035 1.5214 1.5261 1.5569 1.5678 1.5995 1.6403 1.6528 1.6557 1.6631 1.6817 1.7040 1.7386 1.7519 1.7556 1.7750 1.7800 1.7949 1.8150 1.8235 1.8502 1.8726 1.8965 1.9052 1.9404 1.9457 1.9470 1.9563 1.9835 2.0059 2.0066 2.0180 2.0472 2.0502 2.0723 2.0746 2.0902 2.1164 2.1209 2.1371 2.1403 2.1445 2.1528 2.1580 2.1611 2.1748 2.1938 2.2422 2.2481 2.2879 2.2911 2.2983 2.3020 2.3150 2.3315 2.3388 2.3455 2.3524 2.3632 2.3670 2.3752 2.3837 2.3899 2.4045 2.4224 2.4541 2.4592 2.4700 2.4925 2.5071 2.5166 2.5197 2.5279 2.5327 2.5437 2.5492 2.5731 2.5746 2.6110 2.6152 2.6169 2.6378 2.6798 2.7309 2.7584 2.7633 2.8070 2.8562 2.8644 2.8767 2.8882 2.8910 2.9870 3.0008 3.0070 3.0553 3.1002 3.2183 3.3909 3.7488 3.8099 3.9181 4.0617 4.0729 4.1033 4.2860 4.5309 4.9108 5.0103 5.0360 5.3049 5.3851 5.3982 5.4247 5.5157 5.5674 5.7923 5.9854 6.2397 6.2856 6.3806 6.8131 6.8742 6.8945 7.0302 7.1157 7.2017 7.3434 7.3988 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5908 -13.5014 -7.2901 -7.0666 -5.9957 -5.8859 -5.0024 -4.9283 -4.9230 -4.0927 -4.0805 -4.0265 -3.7191 -3.3344 -3.0161 -2.9306 -2.6159 -2.4275 -2.2606 -2.1585 -2.1484 -1.7647 -1.7465 -1.7420 -1.7339 -1.7206 -1.6784 -1.6625 -1.6605 -1.6329 -1.6236 -1.5760 -1.5456 -1.5162 -1.2581 -1.2539 -1.2490 -1.2382 -1.2197 -1.2167 -1.1355 -1.1241 -1.0904 -1.0702 -1.0584 -1.0530 -1.0390 -1.0243 -1.0027 -0.9963 -0.9854 -0.9577 -0.8903 -0.8889 -0.8594 -0.8388 -0.8241 -0.8024 -0.7962 -0.7311 -0.6823 -0.6793 -0.6723 -0.6359 -0.6338 -0.5945 -0.5527 -0.5172 -0.4964 -0.4767 -0.3685 -0.3629 -0.3437 -0.3245 -0.3190 -0.2798 -0.2749 -0.2709 -0.2211 -0.1971 -0.1668 -0.1248 -0.1233 -0.1109 -0.0588 -0.0485 0.0238 0.0265 0.0867 0.0900 0.1158 0.1178 0.1634 0.1638 0.2473 0.2837 0.3138 0.3205 0.3228 0.3406 0.3497 0.3556 0.3773 0.3790 0.3985 0.4593 0.4646 0.4693 0.4712 0.4859 0.4964 0.4971 0.4988 0.5081 0.5504 0.5571 0.6023 0.6791 0.6973 0.6986 0.7227 0.7331 0.7494 0.7647 0.7724 0.7760 0.7810 0.7905 0.8067 0.8191 0.8669 0.8741 0.8933 0.9081 0.9145 0.9204 0.9322 0.9341 0.9351 0.9661 0.9723 1.0250 1.0566 1.0710 1.0741 1.0813 1.0923 1.0955 1.1036 1.1120 1.1143 1.1421 1.1453 1.1748 1.1950 1.2018 1.2046 1.2347 1.3131 1.3282 1.3599 1.3607 1.3868 1.3951 1.4032 1.4080 1.4144 1.4201 1.4424 1.4543 1.4562 1.5077 1.5188 1.5307 1.5372 1.5469 1.5694 1.6002 1.6073 1.6100 1.6127 1.6662 1.6730 1.6763 1.6782 1.7004 1.7022 1.7719 1.8100 1.8143 1.8223 1.8255 1.8419 1.8617 1.8639 1.8693 1.8792 1.8877 1.8952 1.9157 1.9230 1.9630 1.9846 2.0025 2.0041 2.0347 2.0449 2.0496 2.0809 2.0992 2.1016 2.1043 2.1127 2.1168 2.1351 2.1436 2.1536 2.1613 2.1832 2.1875 2.2078 2.2460 2.2522 2.2692 2.3198 2.3332 2.3507 2.3763 2.3994 2.4242 2.4280 2.4383 2.4489 2.4557 2.4631 2.4781 2.4815 2.4819 2.4853 2.4962 2.5182 2.5652 2.5683 2.5776 2.5881 2.5958 2.6049 2.6074 2.6147 2.6217 2.6269 2.6381 2.6458 2.6577 2.6624 2.6818 2.6893 2.7317 2.7423 2.7548 2.9676 2.9845 3.1005 3.1022 3.1068 3.3913 3.6696 3.6879 4.1215 4.1278 4.1696 4.2821 4.3838 4.3989 4.5464 4.6068 4.6139 4.6267 4.6366 4.8023 4.8147 4.8300 5.4005 5.5817 5.7608 5.8364 5.8587 5.8685 5.9233 6.1157 6.2981 6.3055 6.3292 6.5537 6.6405 6.7143 6.7562 6.7993 7.0824 7.1137 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5909 -13.5014 -7.2881 -7.0681 -6.2778 -5.9562 -5.3244 -5.2437 -4.3646 -4.0059 -3.4789 -3.4765 -3.1634 -2.8459 -2.7867 -2.7711 -2.7701 -2.6584 -2.4685 -2.3821 -2.3762 -2.3354 -1.9883 -1.9848 -1.9610 -1.9395 -1.9189 -1.8173 -1.7678 -1.7221 -1.7173 -1.7055 -1.5638 -1.5470 -1.3911 -1.2760 -1.2675 -1.2574 -1.2535 -1.2366 -1.1466 -1.1204 -1.1140 -1.1100 -1.0912 -1.0856 -1.0426 -0.9179 -0.9097 -0.8583 -0.8480 -0.8322 -0.8187 -0.8160 -0.8070 -0.7979 -0.7965 -0.7497 -0.7430 -0.7306 -0.7138 -0.7083 -0.6459 -0.5401 -0.5183 -0.4967 -0.4183 -0.3940 -0.3888 -0.3808 -0.3615 -0.3240 -0.3190 -0.3011 -0.2840 -0.2743 -0.2688 -0.2648 -0.2314 -0.1604 -0.0528 -0.0316 -0.0286 -0.0017 0.0039 0.0061 0.0212 0.0419 0.0795 0.0909 0.0929 0.1106 0.1275 0.1285 0.1335 0.1377 0.2272 0.2315 0.2585 0.2860 0.3851 0.3976 0.4098 0.4154 0.4249 0.4286 0.4475 0.4528 0.4708 0.4733 0.4780 0.4807 0.5289 0.5469 0.5783 0.5924 0.5975 0.5984 0.6439 0.6491 0.6819 0.6844 0.6879 0.6951 0.7302 0.7452 0.7535 0.7640 0.7723 0.7889 0.8668 0.8848 0.8900 0.9087 0.9193 0.9292 0.9354 0.9633 1.0312 1.0381 1.0414 1.0709 1.0821 1.0907 1.0970 1.0993 1.1242 1.1254 1.1356 1.1400 1.1510 1.1838 1.1917 1.2054 1.2111 1.2865 1.2910 1.3034 1.3062 1.3114 1.3325 1.3555 1.3574 1.3617 1.3735 1.3833 1.4477 1.4545 1.4632 1.4840 1.4969 1.5035 1.5201 1.5289 1.5592 1.5678 1.5987 1.6401 1.6524 1.6567 1.6640 1.6773 1.7051 1.7351 1.7519 1.7553 1.7727 1.7838 1.7980 1.8149 1.8233 1.8501 1.8739 1.8963 1.9036 1.9332 1.9461 1.9470 1.9574 1.9819 2.0049 2.0093 2.0183 2.0469 2.0496 2.0721 2.0743 2.0904 2.1164 2.1220 2.1367 2.1393 2.1417 2.1516 2.1585 2.1609 2.1818 2.1947 2.2396 2.2505 2.2890 2.2907 2.2986 2.3018 2.3150 2.3308 2.3379 2.3431 2.3537 2.3602 2.3677 2.3787 2.3813 2.3898 2.4047 2.4230 2.4554 2.4579 2.4690 2.4936 2.5086 2.5156 2.5202 2.5274 2.5319 2.5433 2.5486 2.5733 2.5746 2.6114 2.6158 2.6179 2.6385 2.6799 2.7317 2.7578 2.7625 2.8073 2.8547 2.8654 2.8764 2.8864 2.8911 2.9815 2.9992 3.0077 3.0613 3.1035 3.2111 3.3951 3.7556 3.7997 3.9177 4.0392 4.0750 4.1084 4.2782 4.5379 4.9259 4.9940 5.0411 5.3038 5.3447 5.3921 5.4038 5.5249 5.6113 5.7393 5.9906 6.2344 6.2849 6.3657 6.8166 6.8752 6.9275 6.9894 7.1294 7.2402 7.3589 7.3923 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5908 -13.5014 -7.2900 -7.0666 -5.9927 -5.8894 -5.0050 -4.9256 -4.9236 -4.0862 -4.0816 -4.0277 -3.7236 -3.3386 -2.9980 -2.9330 -2.6377 -2.4214 -2.2570 -2.1595 -2.1447 -1.7641 -1.7478 -1.7419 -1.7340 -1.7226 -1.6780 -1.6623 -1.6597 -1.6336 -1.6223 -1.5753 -1.5457 -1.5162 -1.2572 -1.2550 -1.2491 -1.2381 -1.2197 -1.2164 -1.1332 -1.1265 -1.0903 -1.0690 -1.0579 -1.0529 -1.0390 -1.0243 -1.0027 -0.9966 -0.9859 -0.9582 -0.8903 -0.8891 -0.8600 -0.8396 -0.8239 -0.8017 -0.7962 -0.7312 -0.6817 -0.6805 -0.6726 -0.6368 -0.6343 -0.5952 -0.5519 -0.5068 -0.4932 -0.4856 -0.3704 -0.3662 -0.3434 -0.3233 -0.3207 -0.2792 -0.2763 -0.2628 -0.2212 -0.1958 -0.1642 -0.1251 -0.1245 -0.1112 -0.0606 -0.0578 0.0239 0.0249 0.0879 0.0884 0.1162 0.1179 0.1636 0.1637 0.2505 0.2829 0.3140 0.3195 0.3225 0.3408 0.3505 0.3558 0.3776 0.3797 0.3982 0.4574 0.4653 0.4696 0.4731 0.4856 0.4933 0.4983 0.5002 0.5089 0.5478 0.5588 0.6006 0.6805 0.6964 0.6999 0.7268 0.7302 0.7501 0.7614 0.7663 0.7778 0.7806 0.7913 0.8111 0.8228 0.8689 0.8752 0.8931 0.9086 0.9154 0.9254 0.9332 0.9351 0.9373 0.9604 0.9691 1.0126 1.0569 1.0700 1.0749 1.0804 1.0925 1.0969 1.1081 1.1128 1.1142 1.1455 1.1525 1.1683 1.1961 1.2024 1.2058 1.2333 1.3121 1.3303 1.3585 1.3632 1.3895 1.3965 1.4029 1.4104 1.4146 1.4176 1.4405 1.4543 1.4562 1.5020 1.5161 1.5327 1.5374 1.5467 1.5713 1.6026 1.6055 1.6097 1.6120 1.6637 1.6724 1.6750 1.6796 1.6995 1.7001 1.7658 1.8098 1.8182 1.8208 1.8250 1.8353 1.8629 1.8676 1.8705 1.8846 1.8874 1.8925 1.9175 1.9209 1.9640 1.9850 1.9995 2.0055 2.0402 2.0481 2.0559 2.0800 2.0967 2.0988 2.1051 2.1097 2.1154 2.1265 2.1503 2.1548 2.1615 2.1772 2.1908 2.2081 2.2476 2.2509 2.2688 2.3231 2.3342 2.3507 2.3744 2.3993 2.4243 2.4295 2.4379 2.4518 2.4540 2.4621 2.4776 2.4804 2.4822 2.4835 2.4958 2.5182 2.5657 2.5677 2.5787 2.5869 2.5960 2.6052 2.6082 2.6143 2.6237 2.6255 2.6391 2.6453 2.6568 2.6636 2.6775 2.6893 2.7315 2.7423 2.7522 2.9659 2.9893 3.0976 3.1020 3.1120 3.3797 3.6696 3.6850 4.1215 4.1288 4.1705 4.3207 4.3874 4.3985 4.5476 4.5971 4.6130 4.6310 4.6439 4.7580 4.8164 4.8223 5.4001 5.6363 5.7825 5.8480 5.8536 5.8677 5.9446 6.1179 6.2794 6.3031 6.3069 6.4809 6.6432 6.7227 6.7555 6.7772 7.1053 7.1095 the Fermi energy is 2.4123 ev ! total energy = -4875.93036379 Ry Harris-Foulkes estimate = -4875.93036379 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70571.27848267 Ry hartree contribution = 35824.24326212 Ry xc contribution = -2022.04988741 Ry ewald contribution = 31895.46414524 Ry Dispersion Correction = -2.24780032 Ry smearing contrib. (-TS) = -0.06160076 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell convergence has been achieved in 78 iterations negative rho (up, down): 6.219E-04 4.888E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00003087 0.00039954 0.00784233 atom 2 type 1 force = -0.00036802 -0.00004242 0.00783057 atom 3 type 1 force = -0.00010594 0.00003672 0.00616458 atom 4 type 1 force = 0.00004468 0.00000512 0.00745782 atom 5 type 1 force = -0.00043575 0.00013436 -0.01325964 atom 6 type 1 force = 0.00020549 0.00105373 -0.01273495 atom 7 type 1 force = 0.00126806 -0.00041757 -0.00231661 atom 8 type 1 force = 0.00059568 -0.00022011 -0.00110389 atom 9 type 1 force = -0.00079947 -0.00044293 0.00064153 atom 10 type 1 force = -0.00097454 0.00017567 0.00021424 atom 11 type 1 force = 0.00131792 -0.00024906 -0.00086434 atom 12 type 1 force = 0.00064140 -0.00151656 0.00070075 atom 13 type 1 force = -0.00000427 -0.00034447 0.00781455 atom 14 type 1 force = 0.00027542 0.00001133 0.00783379 atom 15 type 1 force = -0.00005113 -0.00003015 0.00628064 atom 16 type 1 force = 0.00004573 0.00004192 0.00629339 atom 17 type 1 force = 0.00053394 0.00030627 -0.01262150 atom 18 type 1 force = 0.00063172 0.00019590 -0.01261347 atom 19 type 1 force = 0.00040375 -0.00029226 0.00024167 atom 20 type 1 force = -0.00061302 0.00153277 0.00131916 atom 21 type 1 force = -0.00092841 0.00054635 0.00008517 atom 22 type 1 force = 0.00055917 0.00132739 -0.00100643 atom 23 type 1 force = -0.00042666 0.00150951 -0.00046245 atom 24 type 1 force = -0.00152567 -0.00032762 -0.00098048 atom 25 type 1 force = -0.00002420 -0.00022525 0.00785282 atom 26 type 1 force = 0.00040072 -0.00000621 0.00778342 atom 27 type 1 force = 0.00011222 0.00007376 0.00619546 atom 28 type 1 force = 0.00005129 0.00003697 0.00636448 atom 29 type 1 force = 0.00116859 0.00034508 -0.01319058 atom 30 type 1 force = 0.00044061 -0.00010266 -0.01297873 atom 31 type 1 force = -0.00067870 0.00007466 0.00182181 atom 32 type 1 force = 0.00051346 -0.00169637 -0.00076901 atom 33 type 1 force = -0.00009703 -0.00014242 -0.00065707 atom 34 type 1 force = -0.00156297 0.00036468 0.00122173 atom 35 type 1 force = -0.00175561 0.00123428 -0.00093358 atom 36 type 1 force = -0.00012779 0.00222563 -0.00145951 atom 37 type 1 force = 0.00000254 0.00029108 0.00778777 atom 38 type 1 force = -0.00024606 -0.00002136 0.00778934 atom 39 type 1 force = 0.00003976 -0.00002226 0.00628425 atom 40 type 1 force = -0.00002146 0.00002226 0.00638802 atom 41 type 1 force = 0.00049619 0.00081331 -0.01250737 atom 42 type 1 force = 0.00056076 0.00065561 -0.01329716 atom 43 type 1 force = -0.00088321 0.00080723 -0.00055491 atom 44 type 1 force = -0.00050591 0.00049892 0.00044881 atom 45 type 1 force = 0.00048445 0.00081941 -0.00082215 atom 46 type 1 force = 0.00077517 0.00112022 -0.00008840 atom 47 type 1 force = -0.00076296 -0.00038336 0.00148401 atom 48 type 1 force = -0.00052848 -0.00132554 -0.00194183 atom 49 type 2 force = 0.00144246 -0.00294785 -0.00054550 atom 50 type 2 force = 0.00161427 0.00250784 0.00026288 atom 51 type 3 force = -0.00325294 0.00002905 -0.00001862 atom 52 type 3 force = 0.00206453 -0.00250928 -0.00033603 atom 53 type 3 force = -0.00047600 -0.00297853 -0.00706624 atom 54 type 3 force = 0.00043529 -0.00295233 0.00272546 Total force = 0.013704 Total SCF correction = 0.000051 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.219E-04 4.888E-04 total stress (Ry/bohr**3) (kbar) P= -29.07 -0.00025651 -0.00000023 -0.00000210 -37.73 -0.03 -0.31 -0.00000023 -0.00025523 -0.00000933 -0.03 -37.55 -1.37 -0.00000210 -0.00000933 -0.00008117 -0.31 -1.37 -11.94 number of scf cycles = 53 number of bfgs steps = 52 energy old = -4875.9299279674 Ry energy new = -4875.9303637893 Ry CASE: energy _new < energy _old new trust radius = 0.1432861603 bohr new conv_thr = 0.0000000004 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.769337534 3.519087255 5.217746714 Ni 3.526893145 1.764665495 5.215437470 Ni 3.535781595 3.510706790 6.935013371 Ni 1.789022973 1.763979867 6.935030078 Ni 1.743460902 3.566762936 8.575407328 Ni 3.510649823 1.791393274 8.729447278 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.769632755 7.039461125 5.209485190 Ni 3.528054282 5.276649999 5.209366575 Ni 3.533336164 7.055405340 6.937415314 Ni 1.779324214 5.289760974 6.911145289 Ni 1.773203479 7.017791004 8.600372495 Ni 3.551905313 5.280924311 8.608304631 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.286056119 3.520382255 5.208856248 Ni 7.041077053 1.765564061 5.211464389 Ni 7.048701039 3.513909527 6.913031027 Ni 5.277252847 1.764926252 6.931656179 Ni 5.326042155 3.526954443 8.593051848 Ni 7.059796518 1.751985615 8.614352565 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.284396547 7.035172334 5.214067496 Ni 7.041806166 5.276668990 5.210136965 Ni 7.048027957 7.039496898 6.917910779 Ni 5.284450354 5.282830421 6.914131772 Ni 5.299364957 7.040710394 8.595189319 Ni 7.039794257 5.296442706 8.609186123 N 3.510405812 1.910118288 10.752324131 N 2.444575540 2.695651928 11.355691769 H 4.407023655 2.349390315 11.000709031 H 3.515803481 0.941186214 11.094597623 H 2.338414476 2.437830911 12.348454653 H 1.585328383 2.437355601 10.847010612 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001033 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001033 negative rho (up, down): 6.328E-04 5.490E-04 total cpu time spent up to now is 1433.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 1.366E-03 1.275E-03 total cpu time spent up to now is 1455.0 secs total energy = -4875.93047155 Ry Harris-Foulkes estimate = -4875.93078014 Ry estimated scf accuracy < 0.00288957 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 2.0 negative rho (up, down): 1.193E-03 1.099E-03 total cpu time spent up to now is 1462.9 secs total energy = -4875.92894422 Ry Harris-Foulkes estimate = -4875.93210782 Ry estimated scf accuracy < 0.16802131 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 1.2 negative rho (up, down): 1.096E-03 9.998E-04 total cpu time spent up to now is 1470.3 secs total energy = -4875.92974936 Ry Harris-Foulkes estimate = -4875.93136121 Ry estimated scf accuracy < 0.15156192 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 1.0 negative rho (up, down): 1.031E-03 9.313E-04 total cpu time spent up to now is 1477.4 secs total energy = -4875.93035207 Ry Harris-Foulkes estimate = -4875.93085523 Ry estimated scf accuracy < 0.02372482 Ry total magnetization = 29.92 Bohr mag/cell absolute magnetization = 34.76 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 1.0 negative rho (up, down): 8.469E-04 7.341E-04 total cpu time spent up to now is 1484.7 secs total energy = -4875.93054388 Ry Harris-Foulkes estimate = -4875.93077498 Ry estimated scf accuracy < 0.00558468 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 2.0 negative rho (up, down): 7.734E-04 6.544E-04 total cpu time spent up to now is 1492.5 secs total energy = -4875.93048376 Ry Harris-Foulkes estimate = -4875.93101572 Ry estimated scf accuracy < 0.00916052 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 2.0 negative rho (up, down): 7.291E-04 6.067E-04 total cpu time spent up to now is 1500.4 secs total energy = -4875.93076337 Ry Harris-Foulkes estimate = -4875.93082042 Ry estimated scf accuracy < 0.00095105 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 1.0 negative rho (up, down): 6.989E-04 5.740E-04 total cpu time spent up to now is 1507.5 secs total energy = -4875.93080176 Ry Harris-Foulkes estimate = -4875.93081266 Ry estimated scf accuracy < 0.00025412 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.14E-08, avg # of iterations = 1.1 negative rho (up, down): 6.786E-04 5.518E-04 total cpu time spent up to now is 1514.8 secs total energy = -4875.93079830 Ry Harris-Foulkes estimate = -4875.93083333 Ry estimated scf accuracy < 0.00064193 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.14E-08, avg # of iterations = 1.6 negative rho (up, down): 6.604E-04 5.320E-04 total cpu time spent up to now is 1522.5 secs total energy = -4875.93081029 Ry Harris-Foulkes estimate = -4875.93082592 Ry estimated scf accuracy < 0.00019946 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 1.0 negative rho (up, down): 6.512E-04 5.219E-04 total cpu time spent up to now is 1529.7 secs total energy = -4875.93081895 Ry Harris-Foulkes estimate = -4875.93082637 Ry estimated scf accuracy < 0.00014708 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 negative rho (up, down): 6.418E-04 5.116E-04 total cpu time spent up to now is 1537.5 secs total energy = -4875.93081604 Ry Harris-Foulkes estimate = -4875.93083171 Ry estimated scf accuracy < 0.00029123 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 1.0 negative rho (up, down): 6.365E-04 5.056E-04 total cpu time spent up to now is 1544.6 secs total energy = -4875.93080161 Ry Harris-Foulkes estimate = -4875.93085005 Ry estimated scf accuracy < 0.00530599 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 1.0 negative rho (up, down): 6.324E-04 5.010E-04 total cpu time spent up to now is 1551.8 secs total energy = -4875.93082401 Ry Harris-Foulkes estimate = -4875.93082946 Ry estimated scf accuracy < 0.00026955 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 1.0 negative rho (up, down): 6.298E-04 4.980E-04 total cpu time spent up to now is 1559.0 secs total energy = -4875.93082495 Ry Harris-Foulkes estimate = -4875.93083129 Ry estimated scf accuracy < 0.00019302 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 1.0 negative rho (up, down): 6.269E-04 4.948E-04 total cpu time spent up to now is 1566.2 secs total energy = -4875.93082790 Ry Harris-Foulkes estimate = -4875.93082890 Ry estimated scf accuracy < 0.00000973 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 1.0 negative rho (up, down): 6.256E-04 4.933E-04 total cpu time spent up to now is 1573.4 secs total energy = -4875.93082721 Ry Harris-Foulkes estimate = -4875.93083018 Ry estimated scf accuracy < 0.00009114 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.921E-04 total cpu time spent up to now is 1580.5 secs total energy = -4875.93082880 Ry Harris-Foulkes estimate = -4875.93082906 Ry estimated scf accuracy < 0.00000561 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.911E-04 total cpu time spent up to now is 1587.7 secs total energy = -4875.93082903 Ry Harris-Foulkes estimate = -4875.93082912 Ry estimated scf accuracy < 0.00000229 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-10, avg # of iterations = 1.9 negative rho (up, down): 6.233E-04 4.906E-04 total cpu time spent up to now is 1595.4 secs total energy = -4875.93082897 Ry Harris-Foulkes estimate = -4875.93082942 Ry estimated scf accuracy < 0.00001035 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-10, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.900E-04 total cpu time spent up to now is 1602.5 secs total energy = -4875.93082925 Ry Harris-Foulkes estimate = -4875.93082926 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 2.1 negative rho (up, down): 6.224E-04 4.895E-04 total cpu time spent up to now is 1610.6 secs total energy = -4875.93082923 Ry Harris-Foulkes estimate = -4875.93082933 Ry estimated scf accuracy < 0.00000188 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 1.3 negative rho (up, down): 6.222E-04 4.892E-04 total cpu time spent up to now is 1617.9 secs total energy = -4875.93082895 Ry Harris-Foulkes estimate = -4875.93082966 Ry estimated scf accuracy < 0.00007122 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 1.3 negative rho (up, down): 6.221E-04 4.890E-04 total cpu time spent up to now is 1625.3 secs total energy = -4875.93082929 Ry Harris-Foulkes estimate = -4875.93082937 Ry estimated scf accuracy < 0.00000483 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.889E-04 total cpu time spent up to now is 1632.4 secs total energy = -4875.93082932 Ry Harris-Foulkes estimate = -4875.93082936 Ry estimated scf accuracy < 0.00000152 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.888E-04 total cpu time spent up to now is 1639.5 secs total energy = -4875.93082933 Ry Harris-Foulkes estimate = -4875.93082937 Ry estimated scf accuracy < 0.00000072 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.887E-04 total cpu time spent up to now is 1646.6 secs total energy = -4875.93082936 Ry Harris-Foulkes estimate = -4875.93082936 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.886E-04 total cpu time spent up to now is 1653.7 secs total energy = -4875.93082936 Ry Harris-Foulkes estimate = -4875.93082937 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.886E-04 total cpu time spent up to now is 1660.8 secs total energy = -4875.93082937 Ry Harris-Foulkes estimate = -4875.93082937 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1668.0 secs total energy = -4875.93082937 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1675.1 secs total energy = -4875.93082937 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1682.3 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1689.4 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1696.5 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1703.6 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 0.00000093 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1710.7 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 7.4E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1717.8 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1725.0 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 6.1E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.885E-04 total cpu time spent up to now is 1732.1 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.884E-04 total cpu time spent up to now is 1739.2 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.884E-04 total cpu time spent up to now is 1746.4 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.884E-04 total cpu time spent up to now is 1753.5 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.884E-04 total cpu time spent up to now is 1760.7 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.884E-04 total cpu time spent up to now is 1768.0 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 5.8E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.884E-04 total cpu time spent up to now is 1775.1 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.884E-04 total cpu time spent up to now is 1782.3 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.884E-04 total cpu time spent up to now is 1789.4 secs total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.884E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7298 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7311 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6627 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6652 constr: 0.0000 atom: 5 charge: 7.6867 magn: 0.6257 constr: 0.0000 atom: 6 charge: 7.6865 magn: 0.6311 constr: 0.0000 atom: 7 charge: 7.6927 magn: 0.6204 constr: 0.0000 atom: 8 charge: 7.6919 magn: 0.6321 constr: 0.0000 atom: 9 charge: 7.6876 magn: 0.6506 constr: 0.0000 atom: 10 charge: 7.6874 magn: 0.6476 constr: 0.0000 atom: 11 charge: 7.6834 magn: 0.7091 constr: 0.0000 atom: 12 charge: 7.6692 magn: 0.5986 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7309 constr: 0.0000 atom: 15 charge: 7.6806 magn: 0.6620 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6865 magn: 0.6286 constr: 0.0000 atom: 18 charge: 7.6868 magn: 0.6184 constr: 0.0000 atom: 19 charge: 7.6921 magn: 0.6205 constr: 0.0000 atom: 20 charge: 7.6917 magn: 0.6318 constr: 0.0000 atom: 21 charge: 7.6871 magn: 0.6464 constr: 0.0000 atom: 22 charge: 7.6910 magn: 0.6457 constr: 0.0000 atom: 23 charge: 7.6805 magn: 0.7145 constr: 0.0000 atom: 24 charge: 7.6815 magn: 0.7076 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7336 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6623 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6558 constr: 0.0000 atom: 29 charge: 7.6870 magn: 0.6216 constr: 0.0000 atom: 30 charge: 7.6865 magn: 0.6325 constr: 0.0000 atom: 31 charge: 7.6930 magn: 0.6191 constr: 0.0000 atom: 32 charge: 7.6921 magn: 0.6336 constr: 0.0000 atom: 33 charge: 7.6895 magn: 0.6497 constr: 0.0000 atom: 34 charge: 7.6878 magn: 0.6464 constr: 0.0000 atom: 35 charge: 7.6870 magn: 0.7065 constr: 0.0000 atom: 36 charge: 7.6815 magn: 0.6940 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7324 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7321 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6614 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6541 constr: 0.0000 atom: 41 charge: 7.6867 magn: 0.6224 constr: 0.0000 atom: 42 charge: 7.6871 magn: 0.6208 constr: 0.0000 atom: 43 charge: 7.6926 magn: 0.6209 constr: 0.0000 atom: 44 charge: 7.6924 magn: 0.6343 constr: 0.0000 atom: 45 charge: 7.6893 magn: 0.6475 constr: 0.0000 atom: 46 charge: 7.6900 magn: 0.6483 constr: 0.0000 atom: 47 charge: 7.6827 magn: 0.7172 constr: 0.0000 atom: 48 charge: 7.6828 magn: 0.7196 constr: 0.0000 atom: 49 charge: 1.3135 magn: 0.0073 constr: 0.0000 atom: 50 charge: 1.3138 magn: -0.0017 constr: 0.0000 atom: 51 charge: 0.3865 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.4913 magn: -0.0002 constr: 0.0000 atom: 53 charge: 0.4197 magn: 0.0003 constr: 0.0000 atom: 54 charge: 0.5019 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 1796.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6002 -13.5012 -7.3051 -7.0564 -6.5848 -5.9770 -5.6011 -4.2834 -3.7525 -3.7457 -3.7440 -3.7360 -3.0877 -2.9931 -2.9920 -2.9822 -2.9050 -2.6610 -2.4915 -2.4855 -2.4781 -2.4772 -2.3037 -2.2734 -2.2716 -2.2186 -2.2178 -2.2129 -2.1715 -2.1712 -2.0835 -2.0822 -2.0789 -2.0040 -1.8288 -1.8203 -1.8102 -1.7759 -1.7757 -1.5886 -1.5483 -1.5465 -1.5461 -1.4774 -1.4279 -1.4272 -1.4230 -1.4068 -1.4066 -1.3932 -1.2906 -1.2868 -1.2766 -1.2706 -1.2577 -1.2509 -1.0795 -0.9902 -0.9882 -0.9857 -0.9836 -0.9827 -0.9781 -0.9736 -0.9725 -0.8433 -0.8399 -0.8396 -0.8355 -0.8343 -0.8327 -0.8235 -0.8229 -0.8176 -0.8114 -0.7582 -0.7553 -0.7530 -0.7513 -0.7321 -0.7290 -0.7271 -0.6960 -0.6377 -0.6376 -0.6360 -0.6335 -0.5661 -0.5504 -0.4628 -0.4606 -0.4553 -0.4339 -0.4027 -0.4002 -0.3958 -0.3946 -0.2727 -0.2701 -0.2692 -0.2651 -0.2358 -0.2094 -0.2021 -0.1960 -0.1829 -0.1236 -0.1127 -0.1091 -0.1050 -0.1010 -0.0993 -0.0975 -0.0957 -0.0378 -0.0305 -0.0298 -0.0182 -0.0019 0.0113 0.0171 0.0257 0.0302 0.1092 0.1164 0.1269 0.1283 0.1323 0.1366 0.1483 0.1694 0.2727 0.2740 0.2770 0.3006 0.3163 0.3166 0.4628 0.4660 0.4749 0.4897 0.4972 0.5452 0.5732 0.5738 0.5741 0.5742 0.5992 0.6023 0.6349 0.6418 0.6446 0.6561 0.6605 0.6689 0.6698 0.6789 0.6975 0.7498 0.7507 0.7640 0.7918 0.7953 0.8027 0.8306 0.8484 0.8519 0.8546 0.8632 0.8809 0.8866 0.8878 0.8891 0.8905 0.9239 0.9280 0.9546 0.9576 0.9674 0.9812 0.9819 0.9849 0.9927 0.9963 1.0446 1.0640 1.0670 1.0674 1.0935 1.0943 1.0949 1.1036 1.1180 1.1423 1.1474 1.1478 1.1550 1.2088 1.2471 1.2552 1.2621 1.2954 1.2993 1.3160 1.3181 1.3202 1.3221 1.3252 1.3279 1.3315 1.3380 1.4301 1.4791 1.4834 1.4862 1.5011 1.5162 1.5179 1.5226 1.5429 1.5773 1.5921 1.6304 1.6328 1.6561 1.6652 1.6660 1.6687 1.6807 1.6866 1.6881 1.7220 1.7233 1.7407 1.7526 1.7544 1.8118 1.8188 1.8214 1.8340 1.8359 1.8407 1.8431 1.8470 1.8484 1.8511 1.8703 1.9427 1.9432 1.9529 1.9550 1.9626 1.9640 1.9663 1.9670 1.9931 1.9944 2.0396 2.2275 2.2292 2.5638 2.5740 2.5789 2.6126 2.6221 2.6278 2.6429 2.7251 3.1870 3.2026 3.2122 3.2217 3.3005 3.3551 3.3661 3.3826 3.3876 3.6928 3.6996 3.7180 3.9044 4.3302 5.0733 5.2633 5.2677 5.2730 5.2985 5.3349 5.5673 6.0285 6.5200 6.5549 6.6929 6.8131 6.8233 6.9113 6.9442 6.9579 6.9580 7.0870 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6001 -13.5014 -7.3071 -7.0539 -6.2372 -5.9554 -5.2825 -5.2040 -4.3330 -3.9801 -3.4951 -3.4926 -3.1639 -2.9394 -2.8706 -2.8584 -2.8523 -2.7335 -2.6071 -2.5978 -2.5570 -2.5166 -2.3138 -2.3012 -2.2557 -2.1750 -2.1462 -2.0948 -2.0918 -1.9879 -1.9680 -1.9569 -1.9431 -1.9060 -1.7638 -1.7138 -1.6937 -1.6723 -1.6615 -1.6349 -1.6198 -1.6133 -1.5999 -1.5051 -1.4828 -1.4205 -1.3854 -1.3824 -1.3798 -1.3750 -1.3644 -1.3410 -1.3247 -1.2832 -1.2752 -1.2651 -1.2359 -1.2218 -1.2006 -1.1856 -1.1825 -1.1716 -1.1178 -1.1060 -1.0932 -1.0137 -0.9323 -0.9252 -0.8580 -0.8524 -0.8184 -0.8084 -0.8057 -0.8007 -0.7933 -0.7904 -0.7848 -0.7768 -0.7300 -0.6262 -0.6215 -0.5802 -0.5748 -0.5492 -0.5283 -0.5253 -0.5039 -0.4955 -0.4413 -0.4297 -0.4053 -0.4044 -0.4028 -0.3956 -0.3754 -0.3665 -0.3491 -0.3333 -0.2941 -0.2611 -0.2570 -0.1890 -0.1500 -0.1465 -0.1275 -0.1251 -0.1196 -0.1135 -0.0994 -0.0972 -0.0894 -0.0807 -0.0389 -0.0337 -0.0013 0.0144 0.0252 0.0476 0.0499 0.0752 0.0881 0.0998 0.1072 0.1129 0.1141 0.1193 0.1513 0.1626 0.2159 0.2244 0.2373 0.2429 0.2489 0.2583 0.2691 0.2720 0.2963 0.3028 0.3211 0.4100 0.4209 0.4363 0.4456 0.4636 0.4680 0.4713 0.4807 0.4844 0.4909 0.5095 0.5176 0.5225 0.5513 0.5557 0.6147 0.6755 0.6808 0.6980 0.7069 0.7107 0.7242 0.7282 0.7355 0.7400 0.7430 0.7535 0.7631 0.7847 0.8636 0.8805 0.8852 0.8871 0.9246 0.9317 0.9394 0.9523 1.0046 1.0110 1.0145 1.0247 1.0384 1.0571 1.0856 1.1032 1.1074 1.1281 1.1329 1.1508 1.1918 1.2042 1.2248 1.2317 1.2415 1.2533 1.2652 1.2665 1.2765 1.2903 1.2964 1.3048 1.3206 1.3357 1.3566 1.3631 1.3670 1.3780 1.3803 1.3855 1.4027 1.4567 1.4639 1.4765 1.4781 1.4898 1.4954 1.4985 1.5034 1.5352 1.5508 1.5519 1.5809 1.5826 1.5872 1.5923 1.6264 1.6480 1.6532 1.6584 1.6623 1.6654 1.6795 1.6858 1.6898 1.7004 1.7074 1.7118 1.7227 1.7410 1.7480 1.7631 1.7663 1.7736 1.7754 1.7819 1.7880 1.8080 1.8109 1.8407 1.8467 1.8543 1.8559 1.8704 1.8918 1.9446 1.9645 1.9710 1.9947 2.0051 2.0667 2.2429 2.2500 2.2904 2.2966 2.4429 2.4519 2.4923 2.5233 2.5333 2.7101 2.9216 3.4728 3.5215 3.6778 3.7062 3.7409 3.8196 4.0136 4.1500 4.6951 4.7779 4.9612 5.0510 5.0596 5.0881 5.2652 5.3220 5.4152 5.6239 5.7587 6.1506 6.2119 6.3818 6.6251 6.7864 6.8681 6.9467 7.0051 7.0803 7.2748 7.3214 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6000 -13.5021 -7.3085 -7.0548 -5.9757 -5.8523 -4.9670 -4.8970 -4.8912 -4.0818 -4.0690 -4.0231 -3.7110 -3.3909 -3.0722 -2.9856 -2.7382 -2.5925 -2.3940 -2.3361 -2.3256 -2.0927 -2.0707 -2.0692 -2.0622 -2.0173 -1.9875 -1.9611 -1.9297 -1.9240 -1.8996 -1.8857 -1.8526 -1.8147 -1.6776 -1.6742 -1.6513 -1.6414 -1.6111 -1.6101 -1.5900 -1.5293 -1.5230 -1.5133 -1.5036 -1.5013 -1.4788 -1.4657 -1.4409 -1.4395 -1.4260 -1.4092 -1.3784 -1.3762 -1.3712 -1.3665 -1.3235 -1.2956 -1.2893 -1.2691 -1.2144 -1.2127 -1.0808 -1.0787 -1.0506 -1.0419 -1.0238 -0.9609 -0.9508 -0.9139 -0.9030 -0.8928 -0.8411 -0.8303 -0.8296 -0.8019 -0.7697 -0.7588 -0.6324 -0.6201 -0.6102 -0.6079 -0.6047 -0.5985 -0.5843 -0.5392 -0.5243 -0.5059 -0.5023 -0.4996 -0.4580 -0.4370 -0.4186 -0.4181 -0.3152 -0.2867 -0.2848 -0.2260 -0.2034 -0.1986 -0.1868 -0.1533 -0.1462 -0.1404 -0.1199 -0.1140 -0.1077 -0.0881 -0.0762 -0.0527 -0.0507 -0.0444 -0.0428 -0.0388 0.0446 0.0489 0.0524 0.0649 0.0904 0.1001 0.1098 0.1134 0.1201 0.1328 0.1337 0.1575 0.1605 0.1615 0.1819 0.1974 0.2213 0.2300 0.2317 0.2472 0.2608 0.2753 0.2862 0.2904 0.3022 0.3120 0.3732 0.4099 0.4180 0.4299 0.4393 0.4605 0.4627 0.4903 0.5047 0.5160 0.5307 0.5313 0.5344 0.5391 0.5460 0.5644 0.5740 0.6263 0.6715 0.6846 0.7317 0.7356 0.7370 0.7577 0.7642 0.7700 0.7761 0.7779 0.7849 0.7943 0.7957 0.8374 0.8628 0.8738 0.8897 0.9028 0.9391 0.9544 0.9551 0.9609 0.9713 1.0355 1.0439 1.0558 1.0583 1.0630 1.0954 1.1276 1.1319 1.1364 1.1755 1.1813 1.1860 1.1871 1.1996 1.2036 1.2068 1.2096 1.2349 1.2539 1.2577 1.2967 1.3078 1.3570 1.3606 1.3674 1.3741 1.3810 1.3851 1.4131 1.4255 1.4342 1.4363 1.4402 1.4563 1.4677 1.4746 1.4865 1.4975 1.5080 1.5426 1.5669 1.5903 1.6029 1.6190 1.6237 1.6677 1.6896 1.6916 1.7071 1.7174 1.7281 1.7301 1.7327 1.7500 1.7581 1.7599 1.7644 1.7705 1.7784 1.7928 1.8159 1.8280 1.8317 1.8396 1.8451 1.8483 1.8511 1.8589 1.8620 1.8669 1.8705 1.8772 1.8825 1.8845 1.9136 1.9484 1.9570 1.9621 2.0163 2.4442 2.5126 2.5567 2.5583 2.6734 3.0148 3.2223 3.2407 3.6633 3.6661 3.8719 3.9821 3.9958 4.0025 4.2530 4.2807 4.3546 4.3708 4.3849 4.5405 4.5461 4.6111 5.3304 5.4443 5.5900 5.5996 5.6131 5.6341 5.7174 6.0167 6.0296 6.0378 6.2294 6.4824 6.5336 6.5479 6.6182 6.7304 6.8954 6.9118 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6001 -13.5021 -7.3066 -7.0563 -6.2353 -5.9427 -5.2843 -5.2061 -4.3369 -3.9835 -3.4932 -3.4918 -3.1774 -2.9203 -2.8705 -2.8584 -2.8519 -2.7405 -2.6065 -2.5978 -2.5574 -2.5077 -2.3140 -2.3012 -2.2535 -2.1750 -2.1515 -2.0971 -2.0925 -1.9883 -1.9677 -1.9571 -1.9439 -1.8998 -1.7613 -1.7145 -1.6936 -1.6722 -1.6618 -1.6340 -1.6245 -1.6139 -1.6000 -1.5042 -1.4868 -1.4221 -1.3850 -1.3830 -1.3800 -1.3741 -1.3620 -1.3408 -1.3250 -1.2834 -1.2740 -1.2658 -1.2353 -1.2226 -1.2012 -1.1890 -1.1813 -1.1721 -1.1193 -1.1056 -1.0933 -1.0138 -0.9334 -0.9241 -0.8573 -0.8534 -0.8192 -0.8106 -0.8057 -0.8008 -0.7918 -0.7900 -0.7854 -0.7770 -0.7306 -0.6250 -0.6218 -0.5801 -0.5728 -0.5490 -0.5292 -0.5250 -0.5023 -0.4931 -0.4422 -0.4317 -0.4058 -0.4041 -0.4028 -0.3932 -0.3742 -0.3682 -0.3510 -0.3333 -0.2963 -0.2609 -0.2573 -0.1895 -0.1511 -0.1454 -0.1268 -0.1247 -0.1220 -0.1134 -0.0984 -0.0962 -0.0901 -0.0824 -0.0406 -0.0321 -0.0000 0.0140 0.0241 0.0482 0.0497 0.0762 0.0877 0.1010 0.1061 0.1120 0.1146 0.1199 0.1517 0.1619 0.2128 0.2253 0.2379 0.2419 0.2495 0.2582 0.2695 0.2732 0.2944 0.3034 0.3209 0.4089 0.4212 0.4369 0.4451 0.4634 0.4666 0.4726 0.4800 0.4841 0.4897 0.5088 0.5183 0.5216 0.5519 0.5575 0.6155 0.6747 0.6878 0.6970 0.7067 0.7111 0.7242 0.7293 0.7363 0.7406 0.7424 0.7522 0.7641 0.7807 0.8633 0.8789 0.8850 0.8877 0.9232 0.9300 0.9390 0.9577 1.0034 1.0113 1.0154 1.0247 1.0384 1.0570 1.0864 1.1057 1.1083 1.1213 1.1367 1.1497 1.1918 1.2042 1.2245 1.2338 1.2414 1.2519 1.2659 1.2679 1.2774 1.2895 1.2969 1.3050 1.3133 1.3353 1.3565 1.3632 1.3668 1.3763 1.3804 1.3868 1.4030 1.4565 1.4641 1.4746 1.4789 1.4898 1.4944 1.4973 1.5036 1.5361 1.5517 1.5581 1.5803 1.5827 1.5876 1.5909 1.6261 1.6481 1.6528 1.6583 1.6616 1.6652 1.6799 1.6848 1.6894 1.7000 1.7075 1.7125 1.7237 1.7398 1.7483 1.7632 1.7663 1.7735 1.7754 1.7811 1.7880 1.8038 1.8109 1.8410 1.8491 1.8543 1.8555 1.8704 1.8929 1.9451 1.9639 1.9709 1.9972 2.0053 2.0668 2.2420 2.2513 2.2908 2.2957 2.4394 2.4551 2.4787 2.5291 2.5408 2.7039 2.9255 3.4805 3.5112 3.6793 3.7021 3.7386 3.8036 4.0033 4.1623 4.7069 4.7639 4.9695 5.0509 5.0570 5.0894 5.1964 5.3370 5.4337 5.5977 5.7648 6.1497 6.1853 6.3660 6.6250 6.8251 6.8683 6.9124 7.0072 7.1362 7.2826 7.3202 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6000 -13.5021 -7.3083 -7.0548 -5.9728 -5.8557 -4.9696 -4.8939 -4.8921 -4.0755 -4.0697 -4.0244 -3.7158 -3.3951 -3.0538 -2.9876 -2.7599 -2.5864 -2.3924 -2.3368 -2.3218 -2.0930 -2.0709 -2.0695 -2.0616 -2.0153 -1.9868 -1.9638 -1.9294 -1.9240 -1.9001 -1.8844 -1.8525 -1.8148 -1.6782 -1.6742 -1.6498 -1.6433 -1.6107 -1.6096 -1.5904 -1.5302 -1.5213 -1.5138 -1.5034 -1.5017 -1.4783 -1.4651 -1.4401 -1.4389 -1.4260 -1.4121 -1.3780 -1.3764 -1.3717 -1.3665 -1.3233 -1.2948 -1.2899 -1.2687 -1.2149 -1.2120 -1.0810 -1.0787 -1.0506 -1.0420 -1.0239 -0.9574 -0.9537 -0.9146 -0.8993 -0.8953 -0.8444 -0.8302 -0.8265 -0.8018 -0.7664 -0.7609 -0.6317 -0.6230 -0.6093 -0.6076 -0.6022 -0.5985 -0.5850 -0.5417 -0.5232 -0.5061 -0.5035 -0.5002 -0.4612 -0.4376 -0.4186 -0.4181 -0.3133 -0.2883 -0.2837 -0.2271 -0.2042 -0.1997 -0.1852 -0.1511 -0.1479 -0.1389 -0.1192 -0.1154 -0.1083 -0.0906 -0.0738 -0.0526 -0.0502 -0.0435 -0.0425 -0.0384 0.0429 0.0473 0.0545 0.0695 0.0902 0.1024 0.1055 0.1129 0.1175 0.1286 0.1339 0.1582 0.1606 0.1632 0.1848 0.1974 0.2223 0.2291 0.2311 0.2480 0.2584 0.2816 0.2873 0.2913 0.3023 0.3117 0.3727 0.4055 0.4185 0.4295 0.4390 0.4617 0.4646 0.4922 0.5078 0.5168 0.5309 0.5317 0.5340 0.5386 0.5468 0.5644 0.5698 0.6225 0.6693 0.6855 0.7334 0.7352 0.7416 0.7567 0.7638 0.7709 0.7751 0.7796 0.7867 0.7926 0.7981 0.8368 0.8640 0.8719 0.8899 0.9029 0.9422 0.9548 0.9573 0.9598 0.9693 1.0358 1.0430 1.0533 1.0572 1.0643 1.0937 1.1273 1.1341 1.1366 1.1720 1.1803 1.1835 1.1856 1.1979 1.2065 1.2071 1.2096 1.2339 1.2534 1.2553 1.2976 1.3067 1.3583 1.3594 1.3743 1.3786 1.3795 1.3860 1.4130 1.4294 1.4348 1.4368 1.4411 1.4483 1.4680 1.4764 1.4862 1.4921 1.5055 1.5422 1.5665 1.5931 1.6038 1.6218 1.6248 1.6680 1.6896 1.6899 1.7035 1.7171 1.7275 1.7311 1.7336 1.7509 1.7583 1.7589 1.7643 1.7705 1.7775 1.7909 1.8153 1.8282 1.8320 1.8404 1.8463 1.8487 1.8491 1.8592 1.8635 1.8663 1.8705 1.8790 1.8827 1.8839 1.9139 1.9480 1.9532 1.9621 2.0157 2.4395 2.5179 2.5544 2.5586 2.6793 3.0008 3.2230 3.2375 3.6633 3.6673 3.8735 3.9849 4.0012 4.0338 4.2530 4.2725 4.3475 4.3825 4.4000 4.5271 4.5441 4.5617 5.3342 5.4970 5.5915 5.6030 5.6128 5.6359 5.7632 5.9963 6.0293 6.0517 6.1793 6.4254 6.5280 6.5441 6.6285 6.7384 6.9068 6.9129 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5904 -13.4971 -7.3006 -7.0508 -6.6350 -5.9827 -5.6448 -4.3164 -3.7587 -3.7547 -3.7529 -3.7453 -3.0515 -2.9720 -2.9709 -2.9615 -2.8588 -2.5552 -2.1520 -2.1498 -2.1318 -2.1309 -2.0267 -1.9735 -1.9726 -1.9688 -1.9644 -1.9635 -1.9452 -1.9194 -1.9185 -1.9036 -1.9032 -1.8606 -1.4401 -1.4231 -1.2855 -1.2612 -1.2322 -1.2299 -1.2286 -1.2130 -1.2129 -1.1133 -1.1121 -1.1106 -1.0603 -0.9235 -0.9196 -0.9162 -0.9090 -0.8870 -0.8417 -0.8412 -0.8173 -0.7667 -0.6110 -0.6084 -0.6057 -0.5878 -0.4982 -0.4773 -0.3957 -0.3933 -0.3908 -0.3866 -0.3051 -0.3033 -0.2958 -0.2910 -0.2806 -0.2769 -0.2731 -0.2704 -0.2677 -0.2604 -0.2155 -0.2040 -0.1979 -0.1702 -0.1540 -0.1535 -0.1520 -0.1308 -0.0865 -0.0863 -0.0861 -0.0848 0.0452 0.0485 0.0504 0.0665 0.0779 0.0812 0.0831 0.0857 0.0896 0.2499 0.2516 0.2789 0.2797 0.3342 0.3545 0.3618 0.3636 0.4122 0.4227 0.4376 0.4388 0.4633 0.4699 0.4708 0.4850 0.4888 0.5642 0.5729 0.5748 0.5790 0.5885 0.5922 0.6662 0.6878 0.6924 0.6933 0.6950 0.6987 0.7031 0.7516 0.7528 0.7619 0.7805 0.8814 0.8845 0.8957 0.9146 0.9169 0.9193 0.9232 0.9380 1.0257 1.0267 1.1085 1.1507 1.2233 1.2375 1.2554 1.2616 1.2662 1.2884 1.2891 1.2891 1.2901 1.2992 1.3098 1.3255 1.3265 1.3465 1.3543 1.3553 1.3695 1.3718 1.3860 1.4192 1.4485 1.4544 1.4555 1.4565 1.4711 1.4724 1.4841 1.5259 1.5282 1.5415 1.5689 1.5723 1.5762 1.5918 1.5959 1.5970 1.6012 1.6336 1.6521 1.6530 1.6543 1.6944 1.6966 1.6991 1.7118 1.7131 1.7337 1.7377 1.7456 1.7509 1.7791 1.7948 1.7961 1.7972 1.8026 1.8526 1.8600 1.9046 1.9096 1.9123 1.9333 1.9418 2.0055 2.0241 2.0275 2.0492 2.0602 2.0615 2.0624 2.0658 2.0670 2.0771 2.0798 2.1019 2.1409 2.1435 2.1518 2.1981 2.2312 2.2693 2.3460 2.3889 2.3909 2.4122 2.4398 2.4416 2.4453 2.4552 2.4634 2.4639 2.4718 2.4734 2.4816 2.4877 2.4952 2.4971 2.5239 2.5249 2.5765 2.5947 2.5962 2.5996 2.6035 2.6047 2.6083 2.6971 2.7236 2.7242 2.7245 2.7462 2.7492 2.7548 2.7556 2.7564 2.7705 2.8892 2.9236 2.9338 2.9611 3.0467 3.0659 3.1357 3.1479 3.1521 3.1744 3.3787 3.6120 3.6202 3.6237 3.6882 3.8507 3.8526 3.8560 3.8707 4.1249 4.1303 4.1475 4.2577 4.3670 5.0829 5.2892 5.2918 5.5124 5.5432 5.5832 5.7898 6.0266 6.5122 6.6523 6.7821 6.8985 6.9077 7.0056 7.0543 7.1152 7.1557 7.1558 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5904 -13.4973 -7.3027 -7.0479 -6.2857 -5.9584 -5.3281 -5.2482 -4.3666 -4.0066 -3.4870 -3.4854 -3.1544 -2.8719 -2.7927 -2.7786 -2.7773 -2.6509 -2.4794 -2.3884 -2.3834 -2.3459 -1.9942 -1.9912 -1.9674 -1.9440 -1.9172 -1.8227 -1.7764 -1.7297 -1.7233 -1.7167 -1.5698 -1.5522 -1.3994 -1.2827 -1.2741 -1.2621 -1.2592 -1.2385 -1.1541 -1.1248 -1.1208 -1.1164 -1.0971 -1.0908 -1.0483 -0.9244 -0.9136 -0.8639 -0.8560 -0.8385 -0.8242 -0.8223 -0.8143 -0.8059 -0.8041 -0.7545 -0.7488 -0.7349 -0.7191 -0.7121 -0.6487 -0.5465 -0.5228 -0.5120 -0.4226 -0.4006 -0.3943 -0.3855 -0.3656 -0.3307 -0.3240 -0.3057 -0.2902 -0.2797 -0.2753 -0.2726 -0.2374 -0.1661 -0.0577 -0.0384 -0.0333 -0.0078 -0.0031 -0.0008 0.0157 0.0360 0.0744 0.0860 0.0863 0.1054 0.1211 0.1231 0.1305 0.1321 0.2212 0.2258 0.2534 0.2792 0.3805 0.3920 0.4039 0.4090 0.4173 0.4232 0.4427 0.4458 0.4636 0.4677 0.4723 0.4766 0.5228 0.5399 0.5684 0.5877 0.5915 0.5919 0.6380 0.6438 0.6759 0.6801 0.6820 0.6901 0.7245 0.7393 0.7477 0.7598 0.7665 0.7855 0.8635 0.8795 0.8838 0.9034 0.9147 0.9225 0.9304 0.9583 1.0255 1.0315 1.0354 1.0731 1.0777 1.0835 1.0928 1.0966 1.1137 1.1195 1.1296 1.1380 1.1489 1.1741 1.1849 1.1946 1.2081 1.2780 1.2862 1.2966 1.3005 1.3068 1.3261 1.3521 1.3565 1.3573 1.3655 1.3782 1.4432 1.4499 1.4603 1.4790 1.4923 1.4986 1.5167 1.5210 1.5521 1.5626 1.5949 1.6346 1.6473 1.6510 1.6581 1.6766 1.6985 1.7340 1.7468 1.7507 1.7697 1.7750 1.7902 1.8101 1.8184 1.8450 1.8676 1.8902 1.8995 1.9351 1.9404 1.9417 1.9518 1.9786 2.0010 2.0013 2.0137 2.0411 2.0448 2.0666 2.0694 2.0859 2.1112 2.1162 2.1324 2.1349 2.1396 2.1478 2.1531 2.1565 2.1695 2.1877 2.2363 2.2425 2.2828 2.2860 2.2926 2.2967 2.3096 2.3261 2.3339 2.3401 2.3474 2.3578 2.3625 2.3697 2.3788 2.3851 2.3995 2.4173 2.4491 2.4541 2.4652 2.4874 2.5020 2.5116 2.5143 2.5230 2.5280 2.5379 2.5440 2.5678 2.5698 2.6056 2.6100 2.6117 2.6332 2.6755 2.7264 2.7533 2.7585 2.8022 2.8509 2.8592 2.8720 2.8832 2.8862 2.9819 2.9960 3.0021 3.0505 3.0958 3.2142 3.3861 3.7439 3.8052 3.9119 4.0581 4.0687 4.0982 4.2825 4.5271 4.9067 5.0058 5.0383 5.2997 5.3799 5.3933 5.4234 5.5144 5.5663 5.7905 5.9826 6.2419 6.2818 6.3855 6.8096 6.8732 6.8946 7.0292 7.1094 7.1981 7.3439 7.4001 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5902 -13.4980 -7.3041 -7.0488 -5.9906 -5.8855 -5.0082 -4.9352 -4.9300 -4.0986 -4.0868 -4.0335 -3.7233 -3.3405 -3.0206 -2.9358 -2.6174 -2.4325 -2.2662 -2.1661 -2.1550 -1.7704 -1.7525 -1.7500 -1.7412 -1.7267 -1.6851 -1.6696 -1.6665 -1.6398 -1.6293 -1.5834 -1.5505 -1.5213 -1.2649 -1.2613 -1.2553 -1.2445 -1.2260 -1.2223 -1.1414 -1.1313 -1.0966 -1.0763 -1.0653 -1.0582 -1.0454 -1.0295 -1.0098 -1.0031 -0.9929 -0.9643 -0.8957 -0.8941 -0.8651 -0.8450 -0.8296 -0.8100 -0.8035 -0.7371 -0.6880 -0.6857 -0.6792 -0.6422 -0.6394 -0.6009 -0.5578 -0.5261 -0.5026 -0.4835 -0.3743 -0.3683 -0.3488 -0.3300 -0.3244 -0.2846 -0.2805 -0.2761 -0.2262 -0.2029 -0.1729 -0.1297 -0.1286 -0.1157 -0.0648 -0.0538 0.0186 0.0214 0.0792 0.0832 0.1095 0.1119 0.1584 0.1588 0.2410 0.2771 0.3077 0.3131 0.3171 0.3347 0.3438 0.3498 0.3714 0.3730 0.3934 0.4528 0.4592 0.4640 0.4649 0.4807 0.4913 0.4919 0.4934 0.5034 0.5438 0.5521 0.5986 0.6748 0.6914 0.6932 0.7155 0.7262 0.7433 0.7592 0.7661 0.7710 0.7759 0.7833 0.8017 0.8131 0.8619 0.8694 0.8887 0.9025 0.9090 0.9143 0.9272 0.9286 0.9301 0.9602 0.9668 1.0195 1.0516 1.0651 1.0686 1.0760 1.0870 1.0891 1.0977 1.1063 1.1092 1.1364 1.1405 1.1687 1.1903 1.1967 1.1993 1.2286 1.3078 1.3220 1.3549 1.3557 1.3820 1.3892 1.3976 1.4036 1.4094 1.4150 1.4381 1.4493 1.4511 1.5025 1.5135 1.5256 1.5311 1.5411 1.5646 1.5952 1.6019 1.6048 1.6078 1.6608 1.6676 1.6707 1.6738 1.6954 1.6974 1.7674 1.8048 1.8094 1.8171 1.8205 1.8362 1.8565 1.8592 1.8643 1.8741 1.8828 1.8902 1.9102 1.9180 1.9584 1.9795 1.9977 1.9990 2.0295 2.0393 2.0443 2.0762 2.0941 2.0965 2.0990 2.1075 2.1113 2.1304 2.1382 2.1480 2.1560 2.1784 2.1819 2.2028 2.2409 2.2465 2.2641 2.3145 2.3277 2.3457 2.3712 2.3939 2.4192 2.4232 2.4332 2.4440 2.4507 2.4582 2.4728 2.4759 2.4765 2.4804 2.4915 2.5132 2.5600 2.5632 2.5721 2.5833 2.5909 2.6002 2.6022 2.6096 2.6172 2.6217 2.6334 2.6409 2.6529 2.6577 2.6776 2.6842 2.7267 2.7372 2.7501 2.9629 2.9797 3.0957 3.0969 3.1018 3.3875 3.6643 3.6831 4.1158 4.1225 4.1653 4.2782 4.3785 4.3942 4.5423 4.6032 4.6097 4.6218 4.6315 4.7981 4.8089 4.8262 5.4055 5.5799 5.7585 5.8318 5.8527 5.8635 5.9197 6.1177 6.2930 6.2998 6.3276 6.5590 6.6422 6.7157 6.7536 6.7959 7.0781 7.1104 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5903 -13.4980 -7.3022 -7.0504 -6.2841 -5.9446 -5.3299 -5.2506 -4.3706 -4.0102 -3.4855 -3.4840 -3.1680 -2.8507 -2.7929 -2.7783 -2.7776 -2.6611 -2.4744 -2.3885 -2.3829 -2.3408 -1.9947 -1.9907 -1.9672 -1.9460 -1.9248 -1.8229 -1.7749 -1.7292 -1.7226 -1.7117 -1.5697 -1.5529 -1.3972 -1.2837 -1.2735 -1.2640 -1.2592 -1.2426 -1.1541 -1.1258 -1.1207 -1.1165 -1.0967 -1.0909 -1.0485 -0.9237 -0.9157 -0.8650 -0.8549 -0.8390 -0.8242 -0.8219 -0.8139 -0.8050 -0.8031 -0.7560 -0.7489 -0.7360 -0.7196 -0.7144 -0.6516 -0.5459 -0.5249 -0.5063 -0.4228 -0.3999 -0.3954 -0.3859 -0.3671 -0.3299 -0.3247 -0.3057 -0.2903 -0.2794 -0.2761 -0.2715 -0.2369 -0.1659 -0.0582 -0.0381 -0.0334 -0.0076 -0.0029 -0.0014 0.0150 0.0367 0.0736 0.0853 0.0870 0.1054 0.1222 0.1231 0.1291 0.1328 0.2210 0.2263 0.2526 0.2788 0.3795 0.3919 0.4054 0.4079 0.4177 0.4222 0.4419 0.4464 0.4658 0.4686 0.4716 0.4752 0.5219 0.5410 0.5721 0.5861 0.5907 0.5926 0.6393 0.6429 0.6766 0.6793 0.6825 0.6898 0.7242 0.7393 0.7501 0.7570 0.7657 0.7846 0.8617 0.8795 0.8844 0.9034 0.9147 0.9235 0.9296 0.9583 1.0253 1.0322 1.0357 1.0658 1.0777 1.0844 1.0917 1.0947 1.1184 1.1213 1.1301 1.1347 1.1466 1.1780 1.1863 1.1996 1.2060 1.2807 1.2860 1.2974 1.3010 1.3061 1.3268 1.3505 1.3516 1.3573 1.3682 1.3782 1.4428 1.4503 1.4569 1.4796 1.4921 1.4986 1.5151 1.5242 1.5540 1.5621 1.5934 1.6345 1.6473 1.6520 1.6586 1.6728 1.7000 1.7298 1.7468 1.7513 1.7672 1.7781 1.7933 1.8103 1.8181 1.8451 1.8684 1.8908 1.8982 1.9280 1.9406 1.9417 1.9526 1.9771 2.0002 2.0038 2.0133 2.0415 2.0444 2.0665 2.0688 2.0852 2.1112 2.1165 2.1320 2.1349 2.1369 2.1466 2.1533 2.1565 2.1764 2.1889 2.2351 2.2446 2.2836 2.2852 2.2932 2.2965 2.3094 2.3255 2.3330 2.3380 2.3483 2.3552 2.3630 2.3735 2.3763 2.3847 2.3996 2.4179 2.4500 2.4536 2.4640 2.4883 2.5029 2.5108 2.5148 2.5226 2.5271 2.5378 2.5431 2.5678 2.5698 2.6059 2.6114 2.6125 2.6341 2.6757 2.7267 2.7526 2.7582 2.8023 2.8493 2.8600 2.8716 2.8813 2.8867 2.9766 2.9943 3.0029 3.0562 3.0990 3.2066 3.3904 3.7499 3.7955 3.9116 4.0357 4.0692 4.1047 4.2742 4.5339 4.9207 4.9907 5.0438 5.2988 5.3436 5.3870 5.3985 5.5237 5.6081 5.7396 5.9867 6.2366 6.2798 6.3690 6.8135 6.8758 6.9275 6.9906 7.1262 7.2410 7.3602 7.3920 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5902 -13.4980 -7.3040 -7.0488 -5.9872 -5.8895 -5.0110 -4.9327 -4.9302 -4.0923 -4.0875 -4.0349 -3.7281 -3.3449 -3.0013 -2.9381 -2.6412 -2.4259 -2.2621 -2.1666 -2.1514 -1.7697 -1.7539 -1.7498 -1.7412 -1.7293 -1.6846 -1.6694 -1.6653 -1.6400 -1.6283 -1.5827 -1.5506 -1.5212 -1.2648 -1.2617 -1.2555 -1.2444 -1.2257 -1.2222 -1.1399 -1.1336 -1.0968 -1.0748 -1.0645 -1.0581 -1.0452 -1.0295 -1.0098 -1.0034 -0.9929 -0.9653 -0.8955 -0.8944 -0.8660 -0.8456 -0.8294 -0.8090 -0.8035 -0.7372 -0.6879 -0.6865 -0.6795 -0.6429 -0.6401 -0.6015 -0.5569 -0.5165 -0.4994 -0.4918 -0.3761 -0.3713 -0.3484 -0.3291 -0.3259 -0.2838 -0.2815 -0.2691 -0.2263 -0.2016 -0.1706 -0.1301 -0.1293 -0.1165 -0.0667 -0.0624 0.0186 0.0198 0.0804 0.0815 0.1100 0.1118 0.1585 0.1586 0.2442 0.2762 0.3072 0.3127 0.3166 0.3352 0.3450 0.3499 0.3712 0.3741 0.3931 0.4511 0.4598 0.4648 0.4665 0.4804 0.4888 0.4924 0.4946 0.5040 0.5417 0.5533 0.5971 0.6766 0.6906 0.6942 0.7188 0.7237 0.7442 0.7559 0.7597 0.7726 0.7756 0.7845 0.8064 0.8164 0.8640 0.8699 0.8883 0.9021 0.9105 0.9202 0.9281 0.9294 0.9323 0.9543 0.9634 1.0073 1.0520 1.0642 1.0699 1.0752 1.0866 1.0909 1.1023 1.1072 1.1090 1.1406 1.1473 1.1615 1.1914 1.1973 1.2005 1.2273 1.3062 1.3245 1.3536 1.3582 1.3847 1.3905 1.3974 1.4054 1.4099 1.4127 1.4357 1.4493 1.4511 1.4969 1.5110 1.5271 1.5314 1.5415 1.5664 1.5978 1.6004 1.6047 1.6066 1.6585 1.6670 1.6697 1.6749 1.6945 1.6952 1.7610 1.8046 1.8137 1.8158 1.8197 1.8303 1.8581 1.8624 1.8656 1.8799 1.8827 1.8862 1.9125 1.9154 1.9594 1.9798 1.9948 2.0005 2.0350 2.0434 2.0501 2.0751 2.0915 2.0939 2.0994 2.1041 2.1102 2.1225 2.1449 2.1494 2.1562 2.1714 2.1854 2.2031 2.2424 2.2456 2.2637 2.3177 2.3290 2.3456 2.3694 2.3939 2.4192 2.4244 2.4327 2.4469 2.4489 2.4571 2.4724 2.4747 2.4767 2.4787 2.4912 2.5131 2.5606 2.5625 2.5733 2.5822 2.5912 2.6006 2.6029 2.6093 2.6189 2.6208 2.6341 2.6404 2.6520 2.6590 2.6727 2.6841 2.7265 2.7373 2.7477 2.9615 2.9844 3.0926 3.0967 3.1069 3.3760 3.6647 3.6800 4.1160 4.1232 4.1666 4.3168 4.3822 4.3936 4.5441 4.5941 4.6091 4.6256 4.6387 4.7541 4.8106 4.8157 5.4062 5.6331 5.7821 5.8425 5.8483 5.8634 5.9422 6.1172 6.2774 6.2974 6.3024 6.4809 6.6488 6.7248 6.7537 6.7750 7.1017 7.1051 the Fermi energy is 2.4073 ev ! total energy = -4875.93082938 Ry Harris-Foulkes estimate = -4875.93082938 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70597.40101251 Ry hartree contribution = 35837.21423163 Ry xc contribution = -2022.05755082 Ry ewald contribution = 31908.62385899 Ry Dispersion Correction = -2.24881090 Ry smearing contrib. (-TS) = -0.06154578 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell convergence has been achieved in 48 iterations negative rho (up, down): 6.216E-04 4.884E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00004122 0.00039083 0.00786118 atom 2 type 1 force = -0.00037221 -0.00005852 0.00781065 atom 3 type 1 force = -0.00009678 0.00004006 0.00615235 atom 4 type 1 force = 0.00005695 -0.00000245 0.00746747 atom 5 type 1 force = 0.00017253 0.00002425 -0.01303601 atom 6 type 1 force = 0.00071449 0.00073923 -0.01275622 atom 7 type 1 force = 0.00092145 0.00008467 -0.00268445 atom 8 type 1 force = 0.00013259 -0.00066362 -0.00150722 atom 9 type 1 force = -0.00029493 0.00025529 -0.00025634 atom 10 type 1 force = -0.00043435 -0.00006743 0.00059427 atom 11 type 1 force = 0.00053121 -0.00036670 -0.00040824 atom 12 type 1 force = 0.00086536 -0.00188271 0.00085150 atom 13 type 1 force = -0.00000158 -0.00034582 0.00781295 atom 14 type 1 force = 0.00026585 0.00001552 0.00782580 atom 15 type 1 force = -0.00004722 -0.00004876 0.00627700 atom 16 type 1 force = 0.00006705 0.00002630 0.00629746 atom 17 type 1 force = 0.00102645 0.00007990 -0.01266299 atom 18 type 1 force = 0.00098559 -0.00036507 -0.01259422 atom 19 type 1 force = 0.00011945 0.00082026 0.00044310 atom 20 type 1 force = -0.00072430 0.00099150 0.00002506 atom 21 type 1 force = -0.00071929 0.00172068 -0.00018594 atom 22 type 1 force = 0.00032435 -0.00008452 0.00019221 atom 23 type 1 force = -0.00151670 0.00152567 0.00025185 atom 24 type 1 force = -0.00158536 0.00004678 -0.00123519 atom 25 type 1 force = -0.00001068 -0.00024184 0.00785894 atom 26 type 1 force = 0.00041531 -0.00001384 0.00779100 atom 27 type 1 force = 0.00012520 0.00006888 0.00619800 atom 28 type 1 force = 0.00005672 0.00002470 0.00636471 atom 29 type 1 force = 0.00147764 0.00002708 -0.01325054 atom 30 type 1 force = 0.00070084 -0.00026659 -0.01285070 atom 31 type 1 force = -0.00143280 -0.00033544 0.00092638 atom 32 type 1 force = 0.00043996 -0.00193987 -0.00093689 atom 33 type 1 force = -0.00110577 0.00144264 0.00082669 atom 34 type 1 force = -0.00194904 0.00005560 0.00130672 atom 35 type 1 force = -0.00109773 0.00139387 -0.00105627 atom 36 type 1 force = -0.00001498 0.00225101 -0.00167459 atom 37 type 1 force = 0.00000897 0.00028509 0.00778093 atom 38 type 1 force = -0.00023831 -0.00000738 0.00781628 atom 39 type 1 force = 0.00006457 -0.00004091 0.00630361 atom 40 type 1 force = -0.00000617 0.00001058 0.00638830 atom 41 type 1 force = 0.00061957 0.00033965 -0.01254120 atom 42 type 1 force = 0.00070570 0.00030876 -0.01334001 atom 43 type 1 force = -0.00064195 0.00161216 -0.00146748 atom 44 type 1 force = 0.00036297 0.00083133 -0.00047188 atom 45 type 1 force = 0.00043101 0.00194061 -0.00030206 atom 46 type 1 force = 0.00013046 -0.00105012 0.00152196 atom 47 type 1 force = -0.00085006 0.00000319 0.00143525 atom 48 type 1 force = -0.00054909 -0.00115476 -0.00287733 atom 49 type 2 force = 0.00177681 -0.00073993 -0.00115356 atom 50 type 2 force = 0.00172972 0.00170419 0.00229364 atom 51 type 3 force = -0.00369337 -0.00110188 -0.00072903 atom 52 type 3 force = 0.00251789 -0.00296411 0.00004485 atom 53 type 3 force = -0.00018305 -0.00216319 -0.00670713 atom 54 type 3 force = -0.00022216 -0.00315481 0.00196539 Total force = 0.014074 Total SCF correction = 0.000063 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.216E-04 4.884E-04 total stress (Ry/bohr**3) (kbar) P= -28.90 -0.00025569 -0.00000043 -0.00000391 -37.61 -0.06 -0.58 -0.00000043 -0.00025461 -0.00000736 -0.06 -37.45 -1.08 -0.00000391 -0.00000736 -0.00007911 -0.58 -1.08 -11.64 number of scf cycles = 54 number of bfgs steps = 53 energy old = -4875.9303637893 Ry energy new = -4875.9308293839 Ry CASE: energy _new < energy _old new trust radius = 0.1633857298 bohr new conv_thr = 0.0000000005 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.774689777 3.515915850 5.216128269 Ni 3.531542483 1.762860053 5.215870151 Ni 3.540326364 3.505543011 6.936093293 Ni 1.791635516 1.758527777 6.932300358 Ni 1.752697103 3.564457998 8.569553891 Ni 3.517448735 1.785405141 8.724663469 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.772988564 7.035625161 5.207606094 Ni 3.531404498 5.274966868 5.212141915 Ni 3.537666033 7.049378032 6.936652214 Ni 1.783546333 5.288797341 6.907486985 Ni 1.781378053 7.013247621 8.596305009 Ni 3.557917633 5.274371730 8.607736787 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.289015260 3.519086834 5.212274415 Ni 7.043896505 1.761053910 5.210170339 Ni 7.055270350 3.506874211 6.911052401 Ni 5.282410044 1.760788539 6.932442401 Ni 5.329218702 3.522382923 8.592971203 Ni 7.066064055 1.747863938 8.612518483 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.286155799 7.033103141 5.214487222 Ni 7.043026166 5.272908516 5.210891717 Ni 7.053419383 7.034000970 6.917083805 Ni 5.291889827 5.282422076 6.913820674 Ni 5.305309137 7.034721562 8.595780446 Ni 7.045714879 5.289152458 8.609405993 N 3.490288896 1.870967660 10.748286246 N 2.419716089 2.657204564 11.344002841 H 4.382110869 2.301906332 11.021667216 H 3.479309304 0.895222602 11.074552699 H 2.286937207 2.372679909 12.324355443 H 1.566739867 2.415727827 10.811458321 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001033 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001036 negative rho (up, down): 6.415E-04 5.097E-04 total cpu time spent up to now is 1828.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.926E-04 5.409E-04 total cpu time spent up to now is 1850.3 secs total energy = -4875.93088772 Ry Harris-Foulkes estimate = -4875.93111625 Ry estimated scf accuracy < 0.00332291 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 2.0 negative rho (up, down): 7.034E-04 5.536E-04 total cpu time spent up to now is 1858.1 secs total energy = -4875.92999234 Ry Harris-Foulkes estimate = -4875.93171018 Ry estimated scf accuracy < 0.07688886 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.75 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 1.0 negative rho (up, down): 7.433E-04 5.967E-04 total cpu time spent up to now is 1865.2 secs total energy = -4875.93016589 Ry Harris-Foulkes estimate = -4875.93158151 Ry estimated scf accuracy < 0.12998740 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 1.0 negative rho (up, down): 7.661E-04 6.224E-04 total cpu time spent up to now is 1872.3 secs total energy = -4875.93055438 Ry Harris-Foulkes estimate = -4875.93126305 Ry estimated scf accuracy < 0.03748219 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 1.0 negative rho (up, down): 6.475E-04 5.045E-04 total cpu time spent up to now is 1879.5 secs total energy = -4875.93077984 Ry Harris-Foulkes estimate = -4875.93119726 Ry estimated scf accuracy < 0.01121794 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 2.0 negative rho (up, down): 6.395E-04 5.028E-04 total cpu time spent up to now is 1887.3 secs total energy = -4875.93077679 Ry Harris-Foulkes estimate = -4875.93142056 Ry estimated scf accuracy < 0.01114637 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 2.0 negative rho (up, down): 6.339E-04 4.969E-04 total cpu time spent up to now is 1895.1 secs total energy = -4875.93110568 Ry Harris-Foulkes estimate = -4875.93117109 Ry estimated scf accuracy < 0.00100411 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 1.0 negative rho (up, down): 6.318E-04 4.962E-04 total cpu time spent up to now is 1902.2 secs total energy = -4875.93114870 Ry Harris-Foulkes estimate = -4875.93116655 Ry estimated scf accuracy < 0.00039948 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.09E-08, avg # of iterations = 1.0 negative rho (up, down): 6.299E-04 4.952E-04 total cpu time spent up to now is 1909.3 secs total energy = -4875.93114368 Ry Harris-Foulkes estimate = -4875.93118845 Ry estimated scf accuracy < 0.00078746 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.09E-08, avg # of iterations = 1.0 negative rho (up, down): 6.274E-04 4.919E-04 total cpu time spent up to now is 1916.5 secs total energy = -4875.93116104 Ry Harris-Foulkes estimate = -4875.93117611 Ry estimated scf accuracy < 0.00019138 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 1.0 negative rho (up, down): 6.280E-04 4.948E-04 total cpu time spent up to now is 1923.6 secs total energy = -4875.93116941 Ry Harris-Foulkes estimate = -4875.93117814 Ry estimated scf accuracy < 0.00018173 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 2.0 negative rho (up, down): 6.268E-04 4.938E-04 total cpu time spent up to now is 1931.4 secs total energy = -4875.93117073 Ry Harris-Foulkes estimate = -4875.93118101 Ry estimated scf accuracy < 0.00021485 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 1.0 negative rho (up, down): 6.259E-04 4.930E-04 total cpu time spent up to now is 1938.5 secs total energy = -4875.93117499 Ry Harris-Foulkes estimate = -4875.93117810 Ry estimated scf accuracy < 0.00004653 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.250E-04 4.918E-04 total cpu time spent up to now is 1945.7 secs total energy = -4875.93117094 Ry Harris-Foulkes estimate = -4875.93118199 Ry estimated scf accuracy < 0.00052364 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.909E-04 total cpu time spent up to now is 1952.9 secs total energy = -4875.93116747 Ry Harris-Foulkes estimate = -4875.93118723 Ry estimated scf accuracy < 0.00166919 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.904E-04 total cpu time spent up to now is 1959.9 secs total energy = -4875.93117449 Ry Harris-Foulkes estimate = -4875.93118042 Ry estimated scf accuracy < 0.00025968 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.905E-04 total cpu time spent up to now is 1967.1 secs total energy = -4875.93117640 Ry Harris-Foulkes estimate = -4875.93117955 Ry estimated scf accuracy < 0.00011452 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.42E-09, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.903E-04 total cpu time spent up to now is 1974.1 secs total energy = -4875.93117799 Ry Harris-Foulkes estimate = -4875.93117831 Ry estimated scf accuracy < 0.00000374 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.903E-04 total cpu time spent up to now is 1981.2 secs total energy = -4875.93117797 Ry Harris-Foulkes estimate = -4875.93117856 Ry estimated scf accuracy < 0.00001240 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.57E-10, avg # of iterations = 1.7 negative rho (up, down): 6.235E-04 4.902E-04 total cpu time spent up to now is 1989.1 secs total energy = -4875.93117808 Ry Harris-Foulkes estimate = -4875.93117865 Ry estimated scf accuracy < 0.00001134 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.235E-04 4.901E-04 total cpu time spent up to now is 1996.1 secs total energy = -4875.93117832 Ry Harris-Foulkes estimate = -4875.93117845 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.901E-04 total cpu time spent up to now is 2003.4 secs total energy = -4875.93117832 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000402 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.1 negative rho (up, down): 6.234E-04 4.900E-04 total cpu time spent up to now is 2010.5 secs total energy = -4875.93117840 Ry Harris-Foulkes estimate = -4875.93117852 Ry estimated scf accuracy < 0.00000295 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.900E-04 total cpu time spent up to now is 2017.6 secs total energy = -4875.93117840 Ry Harris-Foulkes estimate = -4875.93117854 Ry estimated scf accuracy < 0.00000573 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.900E-04 total cpu time spent up to now is 2024.8 secs total energy = -4875.93117843 Ry Harris-Foulkes estimate = -4875.93117852 Ry estimated scf accuracy < 0.00000631 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.900E-04 total cpu time spent up to now is 2031.9 secs total energy = -4875.93117842 Ry Harris-Foulkes estimate = -4875.93117853 Ry estimated scf accuracy < 0.00000696 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2039.0 secs total energy = -4875.93117845 Ry Harris-Foulkes estimate = -4875.93117852 Ry estimated scf accuracy < 0.00000176 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2046.1 secs total energy = -4875.93117847 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000132 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2053.2 secs total energy = -4875.93117849 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.41E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2060.3 secs total energy = -4875.93117848 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.41E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2067.5 secs total energy = -4875.93117850 Ry Harris-Foulkes estimate = -4875.93117850 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2074.6 secs total energy = -4875.93117850 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2082.0 secs total energy = -4875.93117850 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2089.1 secs total energy = -4875.93117850 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2096.2 secs total energy = -4875.93117850 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2103.4 secs total energy = -4875.93117850 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000082 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2110.6 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.63E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2117.7 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2124.7 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2131.9 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2138.9 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2146.1 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2153.2 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2160.3 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2167.4 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2174.4 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2181.4 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2188.4 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2195.5 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2202.7 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2209.8 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2216.8 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2224.0 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2231.2 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2238.4 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2245.5 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2252.6 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 9.3E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2259.7 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2266.8 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 3.6E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2274.0 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2281.1 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.72E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2288.2 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.72E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2295.3 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2302.4 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2309.5 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2316.5 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2323.6 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2330.8 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 6.9E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2337.8 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2345.1 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2352.2 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 6.2E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2359.3 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2366.3 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 6.8E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2373.4 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2380.5 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2387.7 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 4.7E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2394.8 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2401.9 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 4.8E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 total cpu time spent up to now is 2409.1 secs total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 4.7E-10 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.899E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7299 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6628 constr: 0.0000 atom: 4 charge: 7.6807 magn: 0.6652 constr: 0.0000 atom: 5 charge: 7.6867 magn: 0.6259 constr: 0.0000 atom: 6 charge: 7.6866 magn: 0.6307 constr: 0.0000 atom: 7 charge: 7.6923 magn: 0.6199 constr: 0.0000 atom: 8 charge: 7.6917 magn: 0.6321 constr: 0.0000 atom: 9 charge: 7.6874 magn: 0.6494 constr: 0.0000 atom: 10 charge: 7.6871 magn: 0.6477 constr: 0.0000 atom: 11 charge: 7.6805 magn: 0.7081 constr: 0.0000 atom: 12 charge: 7.6682 magn: 0.5988 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7310 constr: 0.0000 atom: 15 charge: 7.6806 magn: 0.6619 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6552 constr: 0.0000 atom: 17 charge: 7.6866 magn: 0.6285 constr: 0.0000 atom: 18 charge: 7.6868 magn: 0.6181 constr: 0.0000 atom: 19 charge: 7.6919 magn: 0.6198 constr: 0.0000 atom: 20 charge: 7.6916 magn: 0.6321 constr: 0.0000 atom: 21 charge: 7.6867 magn: 0.6470 constr: 0.0000 atom: 22 charge: 7.6910 magn: 0.6451 constr: 0.0000 atom: 23 charge: 7.6787 magn: 0.7128 constr: 0.0000 atom: 24 charge: 7.6808 magn: 0.7073 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7334 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6556 constr: 0.0000 atom: 29 charge: 7.6869 magn: 0.6212 constr: 0.0000 atom: 30 charge: 7.6865 magn: 0.6322 constr: 0.0000 atom: 31 charge: 7.6926 magn: 0.6193 constr: 0.0000 atom: 32 charge: 7.6920 magn: 0.6334 constr: 0.0000 atom: 33 charge: 7.6879 magn: 0.6488 constr: 0.0000 atom: 34 charge: 7.6873 magn: 0.6457 constr: 0.0000 atom: 35 charge: 7.6863 magn: 0.7077 constr: 0.0000 atom: 36 charge: 7.6807 magn: 0.6923 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7323 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7321 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6612 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6538 constr: 0.0000 atom: 41 charge: 7.6867 magn: 0.6219 constr: 0.0000 atom: 42 charge: 7.6870 magn: 0.6206 constr: 0.0000 atom: 43 charge: 7.6926 magn: 0.6207 constr: 0.0000 atom: 44 charge: 7.6923 magn: 0.6342 constr: 0.0000 atom: 45 charge: 7.6884 magn: 0.6472 constr: 0.0000 atom: 46 charge: 7.6893 magn: 0.6482 constr: 0.0000 atom: 47 charge: 7.6814 magn: 0.7168 constr: 0.0000 atom: 48 charge: 7.6810 magn: 0.7190 constr: 0.0000 atom: 49 charge: 1.2839 magn: 0.0071 constr: 0.0000 atom: 50 charge: 1.2803 magn: -0.0016 constr: 0.0000 atom: 51 charge: 0.3520 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.5049 magn: -0.0002 constr: 0.0000 atom: 53 charge: 0.3846 magn: 0.0003 constr: 0.0000 atom: 54 charge: 0.5261 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 2416.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5948 -13.4922 -7.3152 -7.0378 -6.5920 -5.9598 -5.6058 -4.2890 -3.7600 -3.7539 -3.7525 -3.7440 -3.0922 -3.0011 -3.0001 -2.9902 -2.9099 -2.6631 -2.4998 -2.4939 -2.4856 -2.4853 -2.3123 -2.2813 -2.2797 -2.2268 -2.2259 -2.2196 -2.1785 -2.1782 -2.0906 -2.0897 -2.0859 -2.0106 -1.8366 -1.8277 -1.8183 -1.7836 -1.7835 -1.5963 -1.5557 -1.5531 -1.5527 -1.4849 -1.4353 -1.4347 -1.4306 -1.4146 -1.4145 -1.4002 -1.2987 -1.2945 -1.2849 -1.2776 -1.2649 -1.2582 -1.0861 -0.9981 -0.9959 -0.9949 -0.9917 -0.9904 -0.9857 -0.9812 -0.9797 -0.8518 -0.8470 -0.8458 -0.8434 -0.8425 -0.8400 -0.8309 -0.8297 -0.8250 -0.8182 -0.7672 -0.7633 -0.7602 -0.7578 -0.7400 -0.7369 -0.7349 -0.7047 -0.6443 -0.6441 -0.6426 -0.6400 -0.5749 -0.5592 -0.4701 -0.4678 -0.4616 -0.4404 -0.4099 -0.4075 -0.4022 -0.4006 -0.2812 -0.2779 -0.2757 -0.2719 -0.2431 -0.2168 -0.2094 -0.2024 -0.1896 -0.1310 -0.1203 -0.1169 -0.1129 -0.1073 -0.1066 -0.1042 -0.1020 -0.0461 -0.0395 -0.0362 -0.0256 -0.0100 0.0032 0.0108 0.0185 0.0226 0.1021 0.1090 0.1207 0.1217 0.1251 0.1290 0.1428 0.1632 0.2654 0.2662 0.2691 0.2932 0.3085 0.3090 0.4550 0.4579 0.4685 0.4820 0.4913 0.5375 0.5665 0.5671 0.5674 0.5675 0.5941 0.5960 0.6282 0.6354 0.6386 0.6479 0.6540 0.6624 0.6633 0.6730 0.6903 0.7427 0.7441 0.7575 0.7854 0.7884 0.7949 0.8240 0.8424 0.8455 0.8480 0.8564 0.8744 0.8795 0.8815 0.8826 0.8847 0.9174 0.9210 0.9476 0.9510 0.9603 0.9738 0.9760 0.9796 0.9870 0.9904 1.0385 1.0574 1.0604 1.0613 1.0867 1.0869 1.0879 1.0971 1.1117 1.1363 1.1410 1.1412 1.1484 1.2028 1.2400 1.2487 1.2555 1.2890 1.2915 1.3089 1.3110 1.3134 1.3148 1.3185 1.3215 1.3252 1.3316 1.4235 1.4726 1.4766 1.4796 1.4948 1.5098 1.5113 1.5162 1.5368 1.5708 1.5858 1.6237 1.6265 1.6499 1.6589 1.6599 1.6626 1.6739 1.6805 1.6818 1.7154 1.7168 1.7349 1.7463 1.7480 1.8053 1.8123 1.8147 1.8277 1.8297 1.8339 1.8363 1.8402 1.8432 1.8450 1.8638 1.9363 1.9371 1.9457 1.9479 1.9562 1.9573 1.9602 1.9609 1.9865 1.9883 2.0341 2.2210 2.2226 2.5575 2.5683 2.5731 2.6057 2.6125 2.6235 2.6358 2.7203 3.1820 3.1959 3.2060 3.2145 3.2950 3.3481 3.3580 3.3759 3.3810 3.6871 3.6933 3.7120 3.8988 4.3284 5.0847 5.2550 5.2598 5.2683 5.2951 5.3287 5.5633 6.0337 6.5165 6.5552 6.6928 6.8026 6.8162 6.9059 6.9390 6.9515 6.9516 7.0876 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5947 -13.4923 -7.3173 -7.0349 -6.2440 -5.9369 -5.2897 -5.2115 -4.3407 -3.9859 -3.5031 -3.5008 -3.1692 -2.9449 -2.8792 -2.8666 -2.8599 -2.7363 -2.6144 -2.6055 -2.5643 -2.5232 -2.3217 -2.3087 -2.2636 -2.1824 -2.1527 -2.1037 -2.0997 -1.9948 -1.9746 -1.9642 -1.9513 -1.9135 -1.7714 -1.7215 -1.7018 -1.6801 -1.6693 -1.6421 -1.6275 -1.6208 -1.6081 -1.5124 -1.4900 -1.4278 -1.3930 -1.3900 -1.3880 -1.3822 -1.3719 -1.3487 -1.3325 -1.2902 -1.2825 -1.2733 -1.2441 -1.2289 -1.2080 -1.1932 -1.1901 -1.1794 -1.1248 -1.1138 -1.1008 -1.0206 -0.9395 -0.9322 -0.8649 -0.8598 -0.8266 -0.8168 -0.8135 -0.8081 -0.8003 -0.7974 -0.7918 -0.7842 -0.7373 -0.6344 -0.6301 -0.5877 -0.5819 -0.5563 -0.5354 -0.5320 -0.5116 -0.5037 -0.4484 -0.4365 -0.4130 -0.4119 -0.4098 -0.4022 -0.3821 -0.3732 -0.3562 -0.3403 -0.3014 -0.2689 -0.2644 -0.1955 -0.1579 -0.1546 -0.1351 -0.1322 -0.1273 -0.1209 -0.1077 -0.1047 -0.0955 -0.0874 -0.0463 -0.0413 -0.0102 0.0072 0.0178 0.0406 0.0430 0.0665 0.0823 0.0929 0.1008 0.1057 0.1073 0.1125 0.1446 0.1557 0.2090 0.2176 0.2302 0.2353 0.2417 0.2515 0.2622 0.2652 0.2900 0.2969 0.3138 0.4026 0.4142 0.4292 0.4388 0.4559 0.4610 0.4647 0.4736 0.4775 0.4842 0.5032 0.5109 0.5164 0.5442 0.5491 0.6079 0.6685 0.6743 0.6907 0.7004 0.7044 0.7177 0.7212 0.7290 0.7333 0.7366 0.7466 0.7563 0.7783 0.8572 0.8746 0.8787 0.8807 0.9179 0.9244 0.9329 0.9457 0.9982 1.0042 1.0072 1.0180 1.0322 1.0503 1.0791 1.0967 1.1006 1.1215 1.1261 1.1441 1.1857 1.1978 1.2177 1.2253 1.2353 1.2468 1.2586 1.2596 1.2696 1.2834 1.2893 1.2986 1.3138 1.3293 1.3499 1.3561 1.3606 1.3712 1.3737 1.3788 1.3963 1.4503 1.4577 1.4700 1.4717 1.4833 1.4892 1.4918 1.4967 1.5281 1.5440 1.5454 1.5744 1.5758 1.5806 1.5855 1.6197 1.6414 1.6465 1.6518 1.6560 1.6590 1.6733 1.6795 1.6833 1.6938 1.7009 1.7053 1.7167 1.7346 1.7420 1.7565 1.7595 1.7670 1.7692 1.7757 1.7811 1.8015 1.8047 1.8341 1.8404 1.8476 1.8494 1.8635 1.8856 1.9385 1.9580 1.9648 1.9891 1.9987 2.0605 2.2362 2.2434 2.2838 2.2902 2.4367 2.4457 2.4859 2.5174 2.5274 2.7040 2.9150 3.4666 3.5153 3.6722 3.7005 3.7334 3.8138 4.0091 4.1449 4.6891 4.7712 4.9634 5.0442 5.0530 5.0810 5.2620 5.3181 5.4137 5.6221 5.7589 6.1437 6.2169 6.3870 6.6191 6.7885 6.8667 6.9431 7.0016 7.0741 7.2715 7.3155 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5946 -13.4931 -7.3186 -7.0356 -5.9637 -5.8522 -4.9744 -4.9049 -4.8992 -4.0898 -4.0768 -4.0311 -3.7169 -3.3986 -3.0773 -2.9927 -2.7405 -2.5970 -2.4012 -2.3443 -2.3329 -2.1010 -2.0786 -2.0772 -2.0698 -2.0245 -1.9945 -1.9681 -1.9381 -1.9323 -1.9076 -1.8933 -1.8593 -1.8217 -1.6853 -1.6818 -1.6595 -1.6500 -1.6182 -1.6171 -1.5980 -1.5371 -1.5309 -1.5217 -1.5119 -1.5086 -1.4879 -1.4746 -1.4481 -1.4465 -1.4328 -1.4171 -1.3853 -1.3827 -1.3785 -1.3738 -1.3310 -1.3037 -1.2971 -1.2770 -1.2219 -1.2198 -1.0884 -1.0861 -1.0584 -1.0494 -1.0303 -0.9686 -0.9584 -0.9207 -0.9106 -0.9005 -0.8494 -0.8376 -0.8365 -0.8085 -0.7770 -0.7661 -0.6415 -0.6280 -0.6179 -0.6151 -0.6118 -0.6053 -0.5910 -0.5468 -0.5313 -0.5140 -0.5103 -0.5074 -0.4641 -0.4443 -0.4254 -0.4248 -0.3229 -0.2938 -0.2917 -0.2340 -0.2112 -0.2068 -0.1938 -0.1603 -0.1535 -0.1469 -0.1265 -0.1208 -0.1141 -0.0961 -0.0835 -0.0595 -0.0577 -0.0514 -0.0500 -0.0454 0.0365 0.0418 0.0473 0.0584 0.0829 0.0920 0.1020 0.1052 0.1122 0.1257 0.1269 0.1511 0.1537 0.1548 0.1754 0.1900 0.2149 0.2233 0.2253 0.2404 0.2540 0.2684 0.2793 0.2838 0.2955 0.3056 0.3657 0.4029 0.4117 0.4221 0.4328 0.4537 0.4557 0.4840 0.4974 0.5093 0.5239 0.5247 0.5271 0.5318 0.5388 0.5581 0.5670 0.6198 0.6641 0.6775 0.7252 0.7291 0.7304 0.7511 0.7574 0.7634 0.7695 0.7714 0.7783 0.7878 0.7888 0.8303 0.8549 0.8672 0.8833 0.8964 0.9331 0.9476 0.9488 0.9541 0.9645 1.0289 1.0372 1.0476 1.0518 1.0583 1.0891 1.1208 1.1254 1.1302 1.1693 1.1744 1.1790 1.1799 1.1931 1.1972 1.2006 1.2029 1.2280 1.2471 1.2511 1.2899 1.3013 1.3504 1.3541 1.3609 1.3678 1.3749 1.3781 1.4062 1.4190 1.4274 1.4296 1.4336 1.4499 1.4609 1.4682 1.4797 1.4910 1.5010 1.5361 1.5606 1.5838 1.5962 1.6123 1.6171 1.6613 1.6830 1.6852 1.7006 1.7112 1.7215 1.7240 1.7261 1.7435 1.7515 1.7534 1.7576 1.7640 1.7722 1.7862 1.8097 1.8212 1.8253 1.8329 1.8388 1.8417 1.8446 1.8526 1.8557 1.8605 1.8644 1.8712 1.8764 1.8783 1.9072 1.9421 1.9510 1.9556 2.0104 2.4379 2.5070 2.5498 2.5514 2.6677 3.0092 3.2154 3.2340 3.6551 3.6606 3.8663 3.9753 3.9902 3.9962 4.2468 4.2750 4.3487 4.3650 4.3792 4.5333 4.5387 4.6075 5.3353 5.4422 5.5837 5.5952 5.6052 5.6292 5.7128 6.0150 6.0225 6.0364 6.2272 6.4798 6.5281 6.5526 6.6167 6.7349 6.8896 6.9065 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5947 -13.4930 -7.3167 -7.0372 -6.2423 -5.9238 -5.2913 -5.2140 -4.3448 -3.9894 -3.5017 -3.4994 -3.1831 -2.9257 -2.8783 -2.8663 -2.8604 -2.7434 -2.6140 -2.6055 -2.5648 -2.5138 -2.3220 -2.3086 -2.2614 -2.1827 -2.1586 -2.1054 -2.1003 -1.9950 -1.9751 -1.9645 -1.9512 -1.9074 -1.7690 -1.7223 -1.7015 -1.6800 -1.6699 -1.6413 -1.6319 -1.6215 -1.6084 -1.5115 -1.4945 -1.4295 -1.3927 -1.3912 -1.3875 -1.3807 -1.3698 -1.3486 -1.3329 -1.2903 -1.2810 -1.2736 -1.2431 -1.2305 -1.2085 -1.1966 -1.1889 -1.1798 -1.1263 -1.1133 -1.1008 -1.0206 -0.9406 -0.9309 -0.8644 -0.8605 -0.8272 -0.8186 -0.8127 -0.8078 -0.7991 -0.7979 -0.7930 -0.7849 -0.7378 -0.6332 -0.6305 -0.5874 -0.5799 -0.5563 -0.5360 -0.5315 -0.5096 -0.5019 -0.4496 -0.4385 -0.4143 -0.4109 -0.4096 -0.4005 -0.3809 -0.3747 -0.3584 -0.3398 -0.3036 -0.2691 -0.2646 -0.1963 -0.1600 -0.1539 -0.1337 -0.1320 -0.1287 -0.1204 -0.1053 -0.1028 -0.0970 -0.0893 -0.0499 -0.0382 -0.0075 0.0066 0.0163 0.0408 0.0424 0.0710 0.0792 0.0937 0.0989 0.1048 0.1075 0.1132 0.1452 0.1556 0.2066 0.2183 0.2310 0.2349 0.2427 0.2515 0.2622 0.2662 0.2885 0.2973 0.3135 0.4014 0.4141 0.4300 0.4386 0.4565 0.4599 0.4646 0.4737 0.4771 0.4829 0.5021 0.5114 0.5157 0.5450 0.5507 0.6077 0.6678 0.6813 0.6900 0.7001 0.7046 0.7175 0.7226 0.7298 0.7338 0.7357 0.7454 0.7577 0.7737 0.8571 0.8726 0.8790 0.8810 0.9165 0.9230 0.9319 0.9512 0.9965 1.0045 1.0080 1.0180 1.0318 1.0506 1.0804 1.0990 1.1018 1.1150 1.1295 1.1429 1.1856 1.1976 1.2179 1.2274 1.2351 1.2454 1.2592 1.2610 1.2705 1.2830 1.2901 1.2985 1.3067 1.3290 1.3498 1.3561 1.3602 1.3699 1.3737 1.3800 1.3969 1.4501 1.4579 1.4680 1.4722 1.4834 1.4879 1.4907 1.4971 1.5294 1.5447 1.5514 1.5735 1.5758 1.5811 1.5844 1.6194 1.6417 1.6462 1.6516 1.6550 1.6589 1.6733 1.6785 1.6829 1.6938 1.7010 1.7060 1.7171 1.7334 1.7419 1.7566 1.7599 1.7670 1.7693 1.7750 1.7810 1.7977 1.8047 1.8346 1.8420 1.8474 1.8491 1.8637 1.8870 1.9386 1.9575 1.9650 1.9913 1.9986 2.0605 2.2353 2.2446 2.2843 2.2892 2.4331 2.4492 2.4728 2.5222 2.5352 2.6979 2.9190 3.4736 3.5053 3.6729 3.6965 3.7311 3.7993 3.9981 4.1566 4.7002 4.7580 4.9721 5.0444 5.0498 5.0826 5.1939 5.3335 5.4298 5.5991 5.7628 6.1435 6.1878 6.3705 6.6193 6.8241 6.8690 6.9142 7.0022 7.1348 7.2785 7.3141 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5946 -13.4930 -7.3185 -7.0356 -5.9602 -5.8562 -4.9773 -4.9018 -4.8999 -4.0831 -4.0775 -4.0325 -3.7220 -3.4031 -3.0579 -2.9944 -2.7643 -2.5904 -2.3992 -2.3449 -2.3289 -2.1011 -2.0789 -2.0776 -2.0695 -2.0222 -1.9940 -1.9710 -1.9376 -1.9322 -1.9081 -1.8920 -1.8591 -1.8218 -1.6861 -1.6817 -1.6580 -1.6519 -1.6178 -1.6167 -1.5984 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0.8655 0.8836 0.8963 0.9364 0.9483 0.9506 0.9535 0.9623 1.0293 1.0363 1.0466 1.0507 1.0581 1.0874 1.1204 1.1280 1.1301 1.1655 1.1733 1.1768 1.1789 1.1911 1.2003 1.2006 1.2029 1.2274 1.2466 1.2486 1.2909 1.3003 1.3520 1.3529 1.3680 1.3719 1.3727 1.3796 1.4062 1.4232 1.4282 1.4300 1.4344 1.4416 1.4611 1.4696 1.4794 1.4858 1.4988 1.5356 1.5600 1.5864 1.5971 1.6152 1.6181 1.6615 1.6831 1.6835 1.6970 1.7109 1.7212 1.7245 1.7267 1.7445 1.7517 1.7525 1.7576 1.7639 1.7712 1.7843 1.8090 1.8215 1.8257 1.8337 1.8400 1.8421 1.8426 1.8528 1.8572 1.8601 1.8642 1.8729 1.8764 1.8779 1.9073 1.9419 1.9469 1.9555 2.0101 2.4336 2.5118 2.5477 2.5517 2.6735 2.9954 3.2164 3.2308 3.6564 3.6605 3.8682 3.9781 3.9946 4.0284 4.2473 4.2671 4.3427 4.3758 4.3937 4.5215 4.5371 4.5540 5.3408 5.4933 5.5874 5.5959 5.6056 5.6304 5.7619 5.9931 6.0222 6.0485 6.1773 6.4261 6.5237 6.5379 6.6355 6.7448 6.9008 6.9074 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5851 -13.4882 -7.3108 -7.0325 -6.6421 -5.9664 -5.6487 -4.3219 -3.7662 -3.7628 -3.7614 -3.7533 -3.0566 -2.9800 -2.9790 -2.9695 -2.8633 -2.5564 -2.1606 -2.1585 -2.1399 -2.1394 -2.0348 -1.9808 -1.9796 -1.9758 -1.9728 -1.9714 -1.9519 -1.9276 -1.9265 -1.9104 -1.9101 -1.8675 -1.4482 -1.4306 -1.2936 -1.2698 -1.2396 -1.2378 -1.2365 -1.2197 -1.2196 -1.1205 -1.1195 -1.1182 -1.0675 -0.9321 -0.9276 -0.9242 -0.9176 -0.8949 -0.8495 -0.8492 -0.8261 -0.7733 -0.6197 -0.6158 -0.6131 -0.5954 -0.5055 -0.4845 -0.4049 -0.4016 -0.3989 -0.3942 -0.3127 -0.3107 -0.3035 -0.2988 -0.2883 -0.2844 -0.2814 -0.2779 -0.2761 -0.2675 -0.2258 -0.2136 -0.2069 -0.1775 -0.1608 -0.1603 -0.1588 -0.1395 -0.0932 -0.0929 -0.0928 -0.0915 0.0377 0.0409 0.0437 0.0595 0.0709 0.0740 0.0758 0.0789 0.0833 0.2415 0.2439 0.2713 0.2724 0.3268 0.3470 0.3535 0.3562 0.4045 0.4146 0.4308 0.4328 0.4566 0.4615 0.4631 0.4773 0.4818 0.5556 0.5638 0.5678 0.5715 0.5803 0.5840 0.6582 0.6808 0.6849 0.6865 0.6873 0.6918 0.6960 0.7450 0.7461 0.7563 0.7742 0.8748 0.8756 0.8898 0.9065 0.9089 0.9135 0.9156 0.9304 1.0179 1.0188 1.1033 1.1428 1.2148 1.2303 1.2490 1.2561 1.2599 1.2817 1.2824 1.2825 1.2834 1.2928 1.3025 1.3173 1.3191 1.3393 1.3477 1.3489 1.3629 1.3648 1.3783 1.4124 1.4418 1.4473 1.4483 1.4497 1.4645 1.4652 1.4777 1.5196 1.5215 1.5344 1.5624 1.5652 1.5696 1.5851 1.5890 1.5904 1.5943 1.6275 1.6452 1.6461 1.6480 1.6876 1.6899 1.6938 1.7043 1.7067 1.7278 1.7307 1.7388 1.7439 1.7729 1.7883 1.7896 1.7904 1.7965 1.8457 1.8534 1.8985 1.9035 1.9053 1.9254 1.9350 1.9987 2.0170 2.0192 2.0418 2.0524 2.0553 2.0555 2.0574 2.0606 2.0704 2.0734 2.0950 2.1343 2.1369 2.1448 2.1913 2.2247 2.2629 2.3389 2.3823 2.3846 2.4060 2.4335 2.4354 2.4389 2.4479 2.4566 2.4575 2.4649 2.4669 2.4752 2.4814 2.4885 2.4905 2.5172 2.5181 2.5697 2.5879 2.5899 2.5933 2.5972 2.5982 2.6025 2.6887 2.7170 2.7172 2.7178 2.7399 2.7429 2.7481 2.7490 2.7498 2.7643 2.8821 2.9157 2.9267 2.9557 3.0396 3.0592 3.1294 3.1421 3.1456 3.1693 3.3729 3.6048 3.6137 3.6159 3.6817 3.8440 3.8451 3.8493 3.8643 4.1191 4.1239 4.1414 4.2539 4.3632 5.0955 5.2811 5.2846 5.5068 5.5392 5.5766 5.7852 6.0313 6.5128 6.6488 6.7827 6.8878 6.9005 6.9995 7.0533 7.1131 7.1492 7.1493 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5850 -13.4883 -7.3130 -7.0291 -6.2928 -5.9400 -5.3352 -5.2557 -4.3743 -4.0124 -3.4951 -3.4935 -3.1599 -2.8773 -2.8011 -2.7865 -2.7855 -2.6531 -2.4859 -2.3963 -2.3918 -2.3519 -2.0021 -1.9987 -1.9748 -1.9522 -1.9238 -1.8301 -1.7854 -1.7377 -1.7307 -1.7236 -1.5772 -1.5597 -1.4073 -1.2908 -1.2822 -1.2698 -1.2665 -1.2464 -1.1626 -1.1319 -1.1287 -1.1241 -1.1046 -1.0980 -1.0561 -0.9317 -0.9212 -0.8721 -0.8645 -0.8459 -0.8321 -0.8301 -0.8226 -0.8139 -0.8119 -0.7627 -0.7572 -0.7423 -0.7269 -0.7202 -0.6562 -0.5543 -0.5310 -0.5211 -0.4293 -0.4083 -0.4025 -0.3930 -0.3730 -0.3381 -0.3309 -0.3134 -0.2972 -0.2871 -0.2834 -0.2807 -0.2448 -0.1736 -0.0649 -0.0463 -0.0406 -0.0158 -0.0118 -0.0085 0.0082 0.0287 0.0673 0.0784 0.0791 0.0986 0.1137 0.1158 0.1239 0.1256 0.2141 0.2185 0.2456 0.2707 0.3739 0.3848 0.3965 0.4008 0.4094 0.4147 0.4348 0.4385 0.4555 0.4594 0.4661 0.4699 0.5151 0.5316 0.5596 0.5799 0.5842 0.5857 0.6306 0.6366 0.6691 0.6733 0.6751 0.6830 0.7174 0.7314 0.7387 0.7549 0.7591 0.7787 0.8561 0.8729 0.8769 0.8965 0.9075 0.9154 0.9242 0.9516 1.0183 1.0237 1.0278 1.0658 1.0705 1.0765 1.0851 1.0894 1.1074 1.1136 1.1225 1.1309 1.1419 1.1679 1.1784 1.1878 1.2012 1.2710 1.2792 1.2894 1.2935 1.3001 1.3186 1.3453 1.3493 1.3506 1.3585 1.3712 1.4365 1.4420 1.4545 1.4728 1.4858 1.4921 1.5096 1.5137 1.5453 1.5558 1.5885 1.6274 1.6403 1.6445 1.6515 1.6694 1.6907 1.7278 1.7401 1.7437 1.7628 1.7680 1.7834 1.8032 1.8118 1.8383 1.8613 1.8827 1.8924 1.9279 1.9336 1.9349 1.9453 1.9718 1.9944 1.9947 2.0075 2.0334 2.0377 2.0593 2.0625 2.0799 2.1043 2.1098 2.1259 2.1277 2.1330 2.1411 2.1463 2.1500 2.1624 2.1805 2.2287 2.2352 2.2762 2.2795 2.2854 2.2897 2.3026 2.3193 2.3273 2.3333 2.3408 2.3508 2.3561 2.3623 2.3723 2.3785 2.3929 2.4106 2.4424 2.4476 2.4587 2.4809 2.4956 2.5050 2.5073 2.5163 2.5216 2.5307 2.5374 2.5611 2.5633 2.5986 2.6033 2.6049 2.6269 2.6695 2.7201 2.7465 2.7521 2.7956 2.8440 2.8524 2.8655 2.8765 2.8797 2.9753 2.9896 2.9955 3.0441 3.0896 3.2080 3.3795 3.7376 3.7990 3.9044 4.0532 4.0629 4.0917 4.2776 4.5215 4.9013 4.9995 5.0414 5.2924 5.3732 5.3870 5.4220 5.5124 5.5641 5.7879 5.9787 6.2430 6.2789 6.3910 6.8049 6.8720 6.8966 7.0271 7.1011 7.1937 7.3443 7.4017 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5849 -13.4891 -7.3144 -7.0297 -5.9844 -5.8797 -5.0157 -4.9431 -4.9379 -4.1067 -4.0947 -4.0416 -3.7292 -3.3482 -3.0258 -2.9428 -2.6172 -2.4386 -2.2731 -2.1744 -2.1625 -1.7772 -1.7602 -1.7586 -1.7493 -1.7340 -1.6934 -1.6777 -1.6741 -1.6480 -1.6366 -1.5923 -1.5570 -1.5279 -1.2732 -1.2696 -1.2632 -1.2523 -1.2335 -1.2296 -1.1496 -1.1402 -1.1048 -1.0845 -1.0735 -1.0649 -1.0532 -1.0362 -1.0180 -1.0112 -1.0017 -0.9727 -0.9026 -0.9009 -0.8727 -0.8527 -0.8368 -0.8183 -0.8118 -0.7450 -0.6954 -0.6932 -0.6871 -0.6500 -0.6469 -0.6098 -0.5645 -0.5348 -0.5104 -0.4921 -0.3823 -0.3763 -0.3560 -0.3374 -0.3316 -0.2917 -0.2881 -0.2836 -0.2329 -0.2106 -0.1810 -0.1371 -0.1354 -0.1224 -0.0734 -0.0614 0.0116 0.0146 0.0706 0.0747 0.1018 0.1044 0.1518 0.1522 0.2325 0.2689 0.2998 0.3050 0.3099 0.3272 0.3365 0.3426 0.3638 0.3657 0.3867 0.4443 0.4522 0.4563 0.4580 0.4736 0.4835 0.4849 0.4869 0.4966 0.5352 0.5466 0.5924 0.6684 0.6838 0.6860 0.7070 0.7177 0.7357 0.7518 0.7582 0.7655 0.7690 0.7749 0.7950 0.8054 0.8552 0.8629 0.8824 0.8951 0.9024 0.9072 0.9204 0.9220 0.9236 0.9517 0.9607 1.0127 1.0447 1.0569 1.0618 1.0691 1.0798 1.0816 1.0906 1.0990 1.1025 1.1288 1.1341 1.1610 1.1838 1.1899 1.1923 1.2208 1.3006 1.3145 1.3477 1.3493 1.3750 1.3818 1.3906 1.3973 1.4024 1.4081 1.4312 1.4426 1.4444 1.4962 1.5062 1.5189 1.5237 1.5339 1.5582 1.5885 1.5950 1.5978 1.6009 1.6535 1.6599 1.6640 1.6688 1.6888 1.6910 1.7613 1.7981 1.8028 1.8101 1.8137 1.8287 1.8493 1.8525 1.8576 1.8672 1.8763 1.8833 1.9031 1.9109 1.9516 1.9728 1.9912 1.9922 2.0227 2.0320 2.0370 2.0697 2.0874 2.0897 2.0922 2.1008 2.1042 2.1240 2.1313 2.1410 2.1490 2.1719 2.1747 2.1962 2.2340 2.2391 2.2573 2.3078 2.3208 2.3390 2.3646 2.3869 2.4124 2.4168 2.4266 2.4374 2.4439 2.4517 2.4657 2.4688 2.4696 2.4738 2.4851 2.5066 2.5533 2.5566 2.5651 2.5767 2.5843 2.5938 2.5956 2.6029 2.6110 2.6148 2.6271 2.6344 2.6465 2.6514 2.6715 2.6776 2.7202 2.7305 2.7435 2.9566 2.9732 3.0888 3.0903 3.0955 3.3817 3.6573 3.6764 4.1076 4.1165 4.1595 4.2727 4.3717 4.3877 4.5370 4.5975 4.6037 4.6153 4.6256 4.7922 4.8014 4.8215 5.4128 5.5775 5.7553 5.8255 5.8451 5.8569 5.9148 6.1201 6.2863 6.2926 6.3255 6.5658 6.6430 6.7155 6.7514 6.7914 7.0721 7.1051 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5850 -13.4891 -7.3124 -7.0315 -6.2913 -5.9257 -5.3368 -5.2585 -4.3785 -4.0161 -3.4940 -3.4916 -3.1739 -2.8559 -2.8004 -2.7870 -2.7858 -2.6636 -2.4809 -2.3965 -2.3908 -2.3466 -2.0027 -1.9980 -1.9749 -1.9538 -1.9320 -1.8299 -1.7834 -1.7376 -1.7293 -1.7193 -1.5772 -1.5602 -1.4051 -1.2923 -1.2811 -1.2724 -1.2665 -1.2502 -1.1625 -1.1329 -1.1286 -1.1241 -1.1044 -1.0985 -1.0562 -0.9310 -0.9232 -0.8732 -0.8629 -0.8470 -0.8318 -0.8295 -0.8219 -0.8135 -0.8111 -0.7641 -0.7572 -0.7430 -0.7274 -0.7224 -0.6592 -0.5536 -0.5329 -0.5154 -0.4297 -0.4077 -0.4036 -0.3928 -0.3748 -0.3376 -0.3321 -0.3122 -0.2984 -0.2867 -0.2848 -0.2789 -0.2445 -0.1735 -0.0656 -0.0469 -0.0398 -0.0150 -0.0118 -0.0091 0.0070 0.0294 0.0662 0.0781 0.0795 0.0987 0.1152 0.1163 0.1225 0.1258 0.2132 0.2196 0.2449 0.2699 0.3720 0.3849 0.3982 0.3999 0.4091 0.4144 0.4348 0.4383 0.4590 0.4623 0.4638 0.4681 0.5128 0.5337 0.5641 0.5784 0.5828 0.5854 0.6328 0.6357 0.6699 0.6728 0.6754 0.6829 0.7165 0.7319 0.7450 0.7482 0.7577 0.7784 0.8549 0.8727 0.8773 0.8969 0.9083 0.9163 0.9223 0.9516 1.0178 1.0243 1.0282 1.0587 1.0714 1.0766 1.0845 1.0884 1.1110 1.1155 1.1229 1.1278 1.1406 1.1702 1.1791 1.1922 1.1991 1.2735 1.2795 1.2901 1.2941 1.2991 1.3199 1.3436 1.3447 1.3508 1.3611 1.3712 1.4361 1.4442 1.4494 1.4732 1.4855 1.4922 1.5079 1.5172 1.5467 1.5551 1.5862 1.6272 1.6409 1.6456 1.6515 1.6663 1.6925 1.7230 1.7401 1.7451 1.7605 1.7702 1.7866 1.8039 1.8112 1.8388 1.8615 1.8841 1.8914 1.9210 1.9336 1.9350 1.9461 1.9706 1.9937 1.9966 2.0068 2.0345 2.0375 2.0592 2.0619 2.0782 2.1043 2.1093 2.1255 2.1284 2.1305 2.1399 2.1462 2.1506 2.1693 2.1817 2.2292 2.2369 2.2766 2.2782 2.2861 2.2897 2.3022 2.3185 2.3263 2.3315 2.3414 2.3485 2.3565 2.3666 2.3696 2.3778 2.3928 2.4112 2.4429 2.4477 2.4573 2.4816 2.4958 2.5046 2.5079 2.5162 2.5206 2.5306 2.5364 2.5612 2.5633 2.5987 2.6054 2.6055 2.6279 2.6696 2.7199 2.7458 2.7522 2.7955 2.8426 2.8531 2.8650 2.8745 2.8807 2.9703 2.9877 2.9964 3.0494 3.0928 3.2003 3.3838 3.7428 3.7896 3.9041 4.0314 4.0622 4.0993 4.2685 4.5282 4.9142 4.9852 5.0475 5.2919 5.3422 5.3805 5.3918 5.5221 5.6037 5.7394 5.9816 6.2388 6.2748 6.3733 6.8090 6.8761 6.9268 6.9919 7.1221 7.2409 7.3615 7.3914 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5849 -13.4891 -7.3142 -7.0297 -5.9807 -5.8840 -5.0186 -4.9407 -4.9379 -4.1000 -4.0952 -4.0430 -3.7343 -3.3530 -3.0054 -2.9448 -2.6438 -2.4311 -2.2680 -2.1748 -2.1586 -1.7770 -1.7615 -1.7584 -1.7493 -1.7371 -1.6930 -1.6776 -1.6724 -1.6482 -1.6357 -1.5916 -1.5571 -1.5279 -1.2731 -1.2700 -1.2635 -1.2522 -1.2333 -1.2294 -1.1485 -1.1425 -1.1053 -1.0828 -1.0724 -1.0650 -1.0532 -1.0362 -1.0177 -1.0117 -1.0016 -0.9738 -0.9024 -0.9011 -0.8738 -0.8532 -0.8366 -0.8174 -0.8118 -0.7451 -0.6954 -0.6940 -0.6874 -0.6506 -0.6476 -0.6102 -0.5636 -0.5260 -0.5074 -0.4995 -0.3841 -0.3788 -0.3555 -0.3365 -0.3331 -0.2906 -0.2886 -0.2779 -0.2331 -0.2092 -0.1791 -0.1370 -0.1356 -0.1242 -0.0751 -0.0695 0.0117 0.0130 0.0721 0.0727 0.1023 0.1044 0.1519 0.1520 0.2358 0.2680 0.2990 0.3044 0.3094 0.3280 0.3379 0.3428 0.3636 0.3668 0.3863 0.4430 0.4528 0.4577 0.4586 0.4734 0.4823 0.4848 0.4872 0.4972 0.5344 0.5465 0.5912 0.6705 0.6832 0.6869 0.7081 0.7176 0.7370 0.7487 0.7517 0.7658 0.7689 0.7765 0.7998 0.8081 0.8575 0.8628 0.8817 0.8942 0.9039 0.9138 0.9211 0.9229 0.9260 0.9465 0.9565 1.0008 1.0453 1.0565 1.0628 1.0683 1.0792 1.0837 1.0950 1.1000 1.1023 1.1342 1.1399 1.1537 1.1849 1.1905 1.1935 1.2196 1.2989 1.3167 1.3468 1.3510 1.3779 1.3833 1.3905 1.3986 1.4031 1.4061 1.4283 1.4426 1.4444 1.4907 1.5037 1.5203 1.5238 1.5345 1.5601 1.5913 1.5936 1.5982 1.5993 1.6519 1.6602 1.6627 1.6685 1.6878 1.6887 1.7544 1.7978 1.8073 1.8089 1.8127 1.8233 1.8516 1.8554 1.8586 1.8735 1.8763 1.8785 1.9055 1.9082 1.9527 1.9731 1.9883 1.9939 2.0283 2.0366 2.0426 2.0686 2.0846 2.0874 2.0922 2.0972 2.1033 2.1165 2.1378 2.1421 2.1493 2.1644 2.1784 2.1964 2.2353 2.2389 2.2567 2.3108 2.3222 2.3389 2.3628 2.3870 2.4125 2.4178 2.4261 2.4402 2.4421 2.4503 2.4655 2.4677 2.4695 2.4722 2.4848 2.5065 2.5541 2.5558 2.5664 2.5756 2.5848 2.5942 2.5961 2.6028 2.6125 2.6144 2.6272 2.6342 2.6455 2.6527 2.6663 2.6775 2.7201 2.7306 2.7414 2.9555 2.9778 3.0859 3.0898 3.1004 3.3705 3.6580 3.6733 4.1087 4.1163 4.1611 4.3116 4.3754 4.3871 4.5393 4.5899 4.6034 4.6184 4.6318 4.7488 4.8033 4.8078 5.4145 5.6295 5.7813 5.8349 5.8415 5.8574 5.9391 6.1166 6.2739 6.2902 6.2969 6.4814 6.6556 6.7245 6.7520 6.7734 7.0962 7.0987 the Fermi energy is 2.4006 ev ! total energy = -4875.93117851 Ry Harris-Foulkes estimate = -4875.93117851 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70620.74517705 Ry hartree contribution = 35848.76867556 Ry xc contribution = -2022.06452910 Ry ewald contribution = 31920.42106044 Ry Dispersion Correction = -2.24971981 Ry smearing contrib. (-TS) = -0.06148856 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell convergence has been achieved in 80 iterations negative rho (up, down): 6.234E-04 4.899E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00003431 0.00037812 0.00788102 atom 2 type 1 force = -0.00037934 -0.00005776 0.00779274 atom 3 type 1 force = -0.00008722 0.00003878 0.00612584 atom 4 type 1 force = 0.00005577 0.00000370 0.00746532 atom 5 type 1 force = 0.00091470 -0.00004031 -0.01291885 atom 6 type 1 force = 0.00122150 0.00039710 -0.01289146 atom 7 type 1 force = 0.00011106 0.00041698 -0.00230139 atom 8 type 1 force = -0.00043274 -0.00088141 -0.00161437 atom 9 type 1 force = -0.00001179 0.00071411 -0.00125175 atom 10 type 1 force = 0.00019011 0.00019755 0.00065283 atom 11 type 1 force = -0.00026287 -0.00068373 0.00030270 atom 12 type 1 force = 0.00096908 -0.00187463 0.00141107 atom 13 type 1 force = -0.00001263 -0.00034117 0.00781214 atom 14 type 1 force = 0.00025193 0.00000577 0.00781656 atom 15 type 1 force = -0.00003986 -0.00006593 0.00627447 atom 16 type 1 force = 0.00007700 0.00000211 0.00631242 atom 17 type 1 force = 0.00145706 -0.00022749 -0.01272474 atom 18 type 1 force = 0.00134215 -0.00078438 -0.01258623 atom 19 type 1 force = -0.00014118 0.00150723 0.00045459 atom 20 type 1 force = -0.00058375 0.00057261 -0.00124144 atom 21 type 1 force = -0.00024013 0.00246054 -0.00037071 atom 22 type 1 force = 0.00011138 -0.00134969 0.00098302 atom 23 type 1 force = -0.00253048 0.00127288 0.00092311 atom 24 type 1 force = -0.00168214 0.00069973 -0.00140225 atom 25 type 1 force = 0.00001869 -0.00026259 0.00785733 atom 26 type 1 force = 0.00043150 -0.00000775 0.00779772 atom 27 type 1 force = 0.00013756 0.00006035 0.00622684 atom 28 type 1 force = 0.00007349 0.00002844 0.00636587 atom 29 type 1 force = 0.00163310 -0.00031957 -0.01306097 atom 30 type 1 force = 0.00103771 -0.00027133 -0.01276627 atom 31 type 1 force = -0.00159854 -0.00066012 -0.00028427 atom 32 type 1 force = 0.00016570 -0.00131193 -0.00088566 atom 33 type 1 force = -0.00184363 0.00254994 0.00139643 atom 34 type 1 force = -0.00209529 -0.00023399 0.00110328 atom 35 type 1 force = -0.00059445 0.00132579 -0.00086215 atom 36 type 1 force = -0.00022762 0.00213616 -0.00174705 atom 37 type 1 force = 0.00002873 0.00028092 0.00776984 atom 38 type 1 force = -0.00022689 -0.00000426 0.00783857 atom 39 type 1 force = 0.00008585 -0.00005887 0.00632348 atom 40 type 1 force = 0.00002004 -0.00001198 0.00639615 atom 41 type 1 force = 0.00079422 -0.00022215 -0.01262793 atom 42 type 1 force = 0.00086144 -0.00009932 -0.01314081 atom 43 type 1 force = -0.00032741 0.00177066 -0.00187420 atom 44 type 1 force = 0.00090709 0.00112457 -0.00125605 atom 45 type 1 force = 0.00002046 0.00257529 0.00001631 atom 46 type 1 force = -0.00066558 -0.00249744 0.00213377 atom 47 type 1 force = -0.00079815 0.00034176 0.00128008 atom 48 type 1 force = -0.00029842 -0.00078092 -0.00322501 atom 49 type 2 force = -0.00017483 -0.00141587 -0.00158970 atom 50 type 2 force = -0.00119341 0.00065144 -0.00048936 atom 51 type 3 force = -0.00175463 -0.00151595 -0.00075980 atom 52 type 3 force = 0.00304722 -0.00095523 -0.00048072 atom 53 type 3 force = -0.00023359 -0.00213483 -0.00350554 atom 54 type 3 force = 0.00243774 -0.00244191 0.00314519 Total force = 0.013556 Total SCF correction = 0.000054 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.234E-04 4.899E-04 total stress (Ry/bohr**3) (kbar) P= -28.73 -0.00025482 -0.00000056 -0.00000596 -37.49 -0.08 -0.88 -0.00000056 -0.00025430 -0.00000537 -0.08 -37.41 -0.79 -0.00000596 -0.00000537 -0.00007679 -0.88 -0.79 -11.30 number of scf cycles = 55 number of bfgs steps = 54 energy old = -4875.9308293839 Ry energy new = -4875.9311785139 Ry CASE: energy _new < energy _old new trust radius = 0.0951051869 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.778069104 3.513943137 5.213668552 Ni 3.534063622 1.761367286 5.215713129 Ni 3.542059859 3.502771611 6.936862829 Ni 1.792617870 1.755656012 6.931536103 Ni 1.757500937 3.562860303 8.566910506 Ni 3.521413262 1.780633732 8.724160566 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.774988500 7.033867704 5.206681937 Ni 3.533134872 5.274762293 5.213731178 Ni 3.539777487 7.047509467 6.937050016 Ni 1.785826506 5.287889906 6.905403138 Ni 1.783969903 7.011698223 8.594540645 Ni 3.559539669 5.271300219 8.606618047 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.289810659 3.518199140 5.214930381 Ni 7.045187390 1.757432396 5.208841308 Ni 7.058139180 3.503948533 6.910165598 Ni 5.283286786 1.758192220 6.934683917 Ni 5.329919810 3.521906939 8.591651109 Ni 7.068412587 1.747422237 8.610258267 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.286393815 7.033207837 5.213810684 Ni 7.043740856 5.271389412 5.210545433 Ni 7.056123070 7.032098596 6.916515622 Ni 5.296027519 5.281923522 6.914692915 Ni 5.308154747 7.031048823 8.598614870 Ni 7.049230137 5.283853489 8.608142317 N 3.480562363 1.847501525 10.744868967 N 2.406609176 2.636415882 11.334444957 H 4.369232306 2.274116767 11.033597970 H 3.462783257 0.869709169 11.063738975 H 2.258521031 2.335158055 12.306537222 H 1.560302929 2.399278666 10.793176131 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001036 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001039 negative rho (up, down): 6.323E-04 5.035E-04 total cpu time spent up to now is 2448.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.615E-04 5.109E-04 total cpu time spent up to now is 2474.6 secs total energy = -4875.93134213 Ry Harris-Foulkes estimate = -4875.93142602 Ry estimated scf accuracy < 0.00110208 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 negative rho (up, down): 6.640E-04 5.123E-04 total cpu time spent up to now is 2482.5 secs total energy = -4875.93106159 Ry Harris-Foulkes estimate = -4875.93158788 Ry estimated scf accuracy < 0.02415336 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 negative rho (up, down): 6.762E-04 5.250E-04 total cpu time spent up to now is 2489.6 secs total energy = -4875.93106024 Ry Harris-Foulkes estimate = -4875.93162470 Ry estimated scf accuracy < 0.05441558 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 negative rho (up, down): 6.855E-04 5.356E-04 total cpu time spent up to now is 2496.7 secs total energy = -4875.93122812 Ry Harris-Foulkes estimate = -4875.93146717 Ry estimated scf accuracy < 0.01033042 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 negative rho (up, down): 6.396E-04 4.961E-04 total cpu time spent up to now is 2503.8 secs total energy = -4875.93130093 Ry Harris-Foulkes estimate = -4875.93144740 Ry estimated scf accuracy < 0.00436389 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 negative rho (up, down): 6.328E-04 4.952E-04 total cpu time spent up to now is 2511.7 secs total energy = -4875.93128619 Ry Harris-Foulkes estimate = -4875.93153523 Ry estimated scf accuracy < 0.00462266 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 negative rho (up, down): 6.308E-04 4.931E-04 total cpu time spent up to now is 2519.5 secs total energy = -4875.93141321 Ry Harris-Foulkes estimate = -4875.93143510 Ry estimated scf accuracy < 0.00034873 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.06E-08, avg # of iterations = 1.0 negative rho (up, down): 6.292E-04 4.927E-04 total cpu time spent up to now is 2526.7 secs total energy = -4875.93142658 Ry Harris-Foulkes estimate = -4875.93143193 Ry estimated scf accuracy < 0.00010724 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 1.3 negative rho (up, down): 6.283E-04 4.937E-04 total cpu time spent up to now is 2534.3 secs total energy = -4875.93142403 Ry Harris-Foulkes estimate = -4875.93144144 Ry estimated scf accuracy < 0.00033502 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 2.0 negative rho (up, down): 6.275E-04 4.916E-04 total cpu time spent up to now is 2542.3 secs total energy = -4875.93142921 Ry Harris-Foulkes estimate = -4875.93143713 Ry estimated scf accuracy < 0.00007821 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.929E-04 total cpu time spent up to now is 2549.5 secs total energy = -4875.93143341 Ry Harris-Foulkes estimate = -4875.93143717 Ry estimated scf accuracy < 0.00007456 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 negative rho (up, down): 6.262E-04 4.921E-04 total cpu time spent up to now is 2557.4 secs total energy = -4875.93143421 Ry Harris-Foulkes estimate = -4875.93143794 Ry estimated scf accuracy < 0.00005002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.259E-04 4.920E-04 total cpu time spent up to now is 2564.5 secs total energy = -4875.93142862 Ry Harris-Foulkes estimate = -4875.93144417 Ry estimated scf accuracy < 0.00181651 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.257E-04 4.919E-04 total cpu time spent up to now is 2571.6 secs total energy = -4875.93143645 Ry Harris-Foulkes estimate = -4875.93143697 Ry estimated scf accuracy < 0.00001050 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.917E-04 total cpu time spent up to now is 2578.7 secs total energy = -4875.93143578 Ry Harris-Foulkes estimate = -4875.93143791 Ry estimated scf accuracy < 0.00006652 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.914E-04 total cpu time spent up to now is 2585.9 secs total energy = -4875.93143639 Ry Harris-Foulkes estimate = -4875.93143745 Ry estimated scf accuracy < 0.00004009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.915E-04 total cpu time spent up to now is 2593.0 secs total energy = -4875.93143662 Ry Harris-Foulkes estimate = -4875.93143741 Ry estimated scf accuracy < 0.00001665 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.914E-04 total cpu time spent up to now is 2600.2 secs total energy = -4875.93143702 Ry Harris-Foulkes estimate = -4875.93143714 Ry estimated scf accuracy < 0.00000211 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.27E-10, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.914E-04 total cpu time spent up to now is 2607.3 secs total energy = -4875.93143706 Ry Harris-Foulkes estimate = -4875.93143717 Ry estimated scf accuracy < 0.00000180 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.63E-10, avg # of iterations = 1.8 negative rho (up, down): 6.251E-04 4.915E-04 total cpu time spent up to now is 2615.1 secs total energy = -4875.93143703 Ry Harris-Foulkes estimate = -4875.93143727 Ry estimated scf accuracy < 0.00000517 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.914E-04 total cpu time spent up to now is 2622.2 secs total energy = -4875.93143715 Ry Harris-Foulkes estimate = -4875.93143717 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.67E-11, avg # of iterations = 1.5 negative rho (up, down): 6.251E-04 4.914E-04 total cpu time spent up to now is 2629.6 secs total energy = -4875.93143715 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000057 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.67E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.914E-04 total cpu time spent up to now is 2636.6 secs total energy = -4875.93143708 Ry Harris-Foulkes estimate = -4875.93143725 Ry estimated scf accuracy < 0.00001414 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.67E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.914E-04 total cpu time spent up to now is 2643.7 secs total energy = -4875.93143715 Ry Harris-Foulkes estimate = -4875.93143721 Ry estimated scf accuracy < 0.00000390 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.67E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2650.9 secs total energy = -4875.93143718 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2658.1 secs total energy = -4875.93143717 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2665.3 secs total energy = -4875.93143718 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2672.4 secs total energy = -4875.93143718 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2679.5 secs total energy = -4875.93143718 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2686.8 secs total energy = -4875.93143718 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2694.0 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2701.2 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2708.3 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2715.4 secs total energy = -4875.93143718 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000068 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2722.5 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2730.3 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2737.5 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.18E-12, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2744.6 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.74E-12, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2751.7 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 8.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2758.8 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 8.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2766.0 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2773.1 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2780.3 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 6.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2787.5 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2794.6 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2801.7 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2808.9 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-13, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2816.0 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.913E-04 total cpu time spent up to now is 2823.2 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2830.3 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.22E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2837.7 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.11E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2844.9 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.11E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2852.1 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.11E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2859.1 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 9.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.11E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2866.2 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.02E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2873.2 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.02E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2880.4 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.87E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2887.4 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2894.5 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 total cpu time spent up to now is 2901.6 secs total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.913E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7300 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6628 constr: 0.0000 atom: 4 charge: 7.6807 magn: 0.6652 constr: 0.0000 atom: 5 charge: 7.6867 magn: 0.6261 constr: 0.0000 atom: 6 charge: 7.6867 magn: 0.6306 constr: 0.0000 atom: 7 charge: 7.6919 magn: 0.6195 constr: 0.0000 atom: 8 charge: 7.6915 magn: 0.6321 constr: 0.0000 atom: 9 charge: 7.6872 magn: 0.6488 constr: 0.0000 atom: 10 charge: 7.6869 magn: 0.6478 constr: 0.0000 atom: 11 charge: 7.6788 magn: 0.7077 constr: 0.0000 atom: 12 charge: 7.6678 magn: 0.5972 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7311 constr: 0.0000 atom: 15 charge: 7.6806 magn: 0.6619 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6866 magn: 0.6287 constr: 0.0000 atom: 18 charge: 7.6868 magn: 0.6181 constr: 0.0000 atom: 19 charge: 7.6917 magn: 0.6195 constr: 0.0000 atom: 20 charge: 7.6914 magn: 0.6322 constr: 0.0000 atom: 21 charge: 7.6865 magn: 0.6475 constr: 0.0000 atom: 22 charge: 7.6909 magn: 0.6447 constr: 0.0000 atom: 23 charge: 7.6780 magn: 0.7120 constr: 0.0000 atom: 24 charge: 7.6803 magn: 0.7074 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7332 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6623 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6555 constr: 0.0000 atom: 29 charge: 7.6868 magn: 0.6210 constr: 0.0000 atom: 30 charge: 7.6866 magn: 0.6321 constr: 0.0000 atom: 31 charge: 7.6922 magn: 0.6194 constr: 0.0000 atom: 32 charge: 7.6917 magn: 0.6333 constr: 0.0000 atom: 33 charge: 7.6872 magn: 0.6482 constr: 0.0000 atom: 34 charge: 7.6870 magn: 0.6456 constr: 0.0000 atom: 35 charge: 7.6859 magn: 0.7085 constr: 0.0000 atom: 36 charge: 7.6802 magn: 0.6916 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7323 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7321 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6612 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6537 constr: 0.0000 atom: 41 charge: 7.6868 magn: 0.6217 constr: 0.0000 atom: 42 charge: 7.6869 magn: 0.6206 constr: 0.0000 atom: 43 charge: 7.6927 magn: 0.6207 constr: 0.0000 atom: 44 charge: 7.6922 magn: 0.6339 constr: 0.0000 atom: 45 charge: 7.6879 magn: 0.6472 constr: 0.0000 atom: 46 charge: 7.6887 magn: 0.6483 constr: 0.0000 atom: 47 charge: 7.6810 magn: 0.7165 constr: 0.0000 atom: 48 charge: 7.6796 magn: 0.7188 constr: 0.0000 atom: 49 charge: 1.2620 magn: 0.0069 constr: 0.0000 atom: 50 charge: 1.2570 magn: -0.0015 constr: 0.0000 atom: 51 charge: 0.3319 magn: -0.0005 constr: 0.0000 atom: 52 charge: 0.5124 magn: -0.0001 constr: 0.0000 atom: 53 charge: 0.3579 magn: 0.0002 constr: 0.0000 atom: 54 charge: 0.5398 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 2908.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6001 -13.5123 -7.3288 -7.0294 -6.5938 -5.9542 -5.6073 -4.2912 -3.7630 -3.7562 -3.7547 -3.7464 -3.0977 -3.0031 -3.0028 -2.9928 -2.9119 -2.6706 -2.5022 -2.4965 -2.4880 -2.4874 -2.3151 -2.2836 -2.2823 -2.2296 -2.2287 -2.2218 -2.1806 -2.1803 -2.0931 -2.0924 -2.0882 -2.0139 -1.8394 -1.8299 -1.8208 -1.7859 -1.7857 -1.6001 -1.5587 -1.5552 -1.5548 -1.4875 -1.4374 -1.4369 -1.4329 -1.4172 -1.4169 -1.4026 -1.3007 -1.2970 -1.2879 -1.2808 -1.2675 -1.2608 -1.0889 -1.0002 -0.9985 -0.9971 -0.9941 -0.9927 -0.9882 -0.9838 -0.9822 -0.8545 -0.8496 -0.8482 -0.8458 -0.8451 -0.8425 -0.8328 -0.8319 -0.8272 -0.8205 -0.7694 -0.7661 -0.7629 -0.7601 -0.7429 -0.7399 -0.7385 -0.7085 -0.6462 -0.6462 -0.6446 -0.6421 -0.5942 -0.5647 -0.4724 -0.4704 -0.4645 -0.4436 -0.4126 -0.4102 -0.4050 -0.4032 -0.2838 -0.2801 -0.2772 -0.2731 -0.2463 -0.2187 -0.2123 -0.2043 -0.1924 -0.1336 -0.1227 -0.1196 -0.1157 -0.1100 -0.1093 -0.1065 -0.1042 -0.0484 -0.0422 -0.0377 -0.0275 -0.0129 0.0011 0.0090 0.0166 0.0202 0.0994 0.1067 0.1187 0.1196 0.1225 0.1264 0.1417 0.1616 0.2631 0.2638 0.2665 0.2909 0.3059 0.3064 0.4522 0.4556 0.4665 0.4793 0.4894 0.5358 0.5646 0.5652 0.5654 0.5655 0.5926 0.5931 0.6255 0.6332 0.6359 0.6449 0.6504 0.6601 0.6610 0.6707 0.6872 0.7400 0.7415 0.7558 0.7839 0.7860 0.7923 0.8213 0.8412 0.8437 0.8456 0.8541 0.8725 0.8773 0.8796 0.8807 0.8828 0.9154 0.9189 0.9454 0.9491 0.9583 0.9714 0.9742 0.9773 0.9855 0.9885 1.0366 1.0560 1.0585 1.0595 1.0845 1.0847 1.0858 1.0952 1.1095 1.1345 1.1391 1.1395 1.1465 1.2014 1.2377 1.2469 1.2537 1.2875 1.2893 1.3067 1.3090 1.3118 1.3127 1.3166 1.3198 1.3234 1.3299 1.4211 1.4705 1.4744 1.4771 1.4927 1.5079 1.5095 1.5143 1.5350 1.5691 1.5840 1.6217 1.6245 1.6483 1.6574 1.6582 1.6608 1.6719 1.6785 1.6799 1.7134 1.7147 1.7336 1.7443 1.7459 1.8034 1.8103 1.8125 1.8261 1.8280 1.8318 1.8341 1.8381 1.8419 1.8434 1.8618 1.9342 1.9351 1.9434 1.9460 1.9541 1.9552 1.9587 1.9596 1.9846 1.9862 2.0336 2.2190 2.2206 2.5557 2.5664 2.5716 2.6036 2.6089 2.6228 2.6337 2.7193 3.1806 3.1943 3.2037 3.2122 3.2941 3.3459 3.3551 3.3740 3.3791 3.6858 3.6920 3.7104 3.8979 4.3279 5.0896 5.2519 5.2574 5.2674 5.2946 5.3266 5.5632 6.0353 6.5142 6.5546 6.6927 6.7976 6.8141 6.9037 6.9382 6.9496 6.9497 7.0875 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6000 -13.5124 -7.3309 -7.0262 -6.2459 -5.9310 -5.2920 -5.2138 -4.3432 -3.9882 -3.5058 -3.5032 -3.1723 -2.9505 -2.8819 -2.8690 -2.8621 -2.7407 -2.6169 -2.6079 -2.5674 -2.5266 -2.3241 -2.3111 -2.2661 -2.1848 -2.1551 -2.1068 -2.1022 -1.9970 -1.9764 -1.9667 -1.9541 -1.9161 -1.7739 -1.7238 -1.7043 -1.6823 -1.6716 -1.6444 -1.6301 -1.6232 -1.6108 -1.5153 -1.4927 -1.4302 -1.3955 -1.3924 -1.3905 -1.3846 -1.3743 -1.3509 -1.3349 -1.2926 -1.2852 -1.2760 -1.2464 -1.2312 -1.2106 -1.1961 -1.1927 -1.1823 -1.1275 -1.1162 -1.1033 -1.0234 -0.9422 -0.9350 -0.8676 -0.8629 -0.8293 -0.8192 -0.8155 -0.8112 -0.8026 -0.7997 -0.7942 -0.7870 -0.7402 -0.6411 -0.6332 -0.5905 -0.5858 -0.5597 -0.5471 -0.5342 -0.5141 -0.5085 -0.4508 -0.4396 -0.4153 -0.4142 -0.4120 -0.4047 -0.3843 -0.3760 -0.3586 -0.3428 -0.3049 -0.2715 -0.2665 -0.1980 -0.1602 -0.1569 -0.1376 -0.1345 -0.1301 -0.1234 -0.1106 -0.1072 -0.0972 -0.0896 -0.0490 -0.0438 -0.0135 0.0052 0.0155 0.0385 0.0410 0.0635 0.0811 0.0910 0.0988 0.1033 0.1055 0.1104 0.1426 0.1536 0.2063 0.2156 0.2282 0.2327 0.2393 0.2494 0.2601 0.2632 0.2885 0.2952 0.3114 0.4003 0.4120 0.4271 0.4368 0.4534 0.4586 0.4630 0.4715 0.4752 0.4816 0.5011 0.5088 0.5143 0.5420 0.5469 0.6061 0.6665 0.6724 0.6884 0.6980 0.7021 0.7157 0.7190 0.7270 0.7307 0.7342 0.7438 0.7538 0.7767 0.8554 0.8729 0.8766 0.8787 0.9158 0.9221 0.9308 0.9432 0.9961 1.0020 1.0045 1.0160 1.0307 1.0485 1.0768 1.0944 1.0984 1.1195 1.1237 1.1416 1.1840 1.1959 1.2155 1.2235 1.2333 1.2448 1.2568 1.2575 1.2679 1.2815 1.2873 1.2966 1.3117 1.3272 1.3481 1.3538 1.3587 1.3689 1.3717 1.3770 1.3941 1.4486 1.4558 1.4680 1.4698 1.4812 1.4871 1.4899 1.4946 1.5256 1.5422 1.5436 1.5727 1.5738 1.5787 1.5833 1.6178 1.6394 1.6445 1.6500 1.6540 1.6570 1.6715 1.6774 1.6813 1.6917 1.6990 1.7034 1.7150 1.7327 1.7403 1.7546 1.7576 1.7650 1.7674 1.7737 1.7790 1.7996 1.8027 1.8324 1.8386 1.8456 1.8474 1.8615 1.8837 1.9365 1.9561 1.9630 1.9884 1.9967 2.0586 2.2342 2.2414 2.2818 2.2883 2.4349 2.4437 2.4841 2.5159 2.5257 2.7028 2.9131 3.4650 3.5137 3.6710 3.6992 3.7310 3.8120 4.0085 4.1436 4.6878 4.7691 4.9637 5.0422 5.0508 5.0786 5.2614 5.3175 5.4133 5.6225 5.7612 6.1414 6.2185 6.3886 6.6172 6.7904 6.8649 6.9407 7.0011 7.0721 7.2701 7.3134 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5999 -13.5132 -7.3322 -7.0267 -5.9601 -5.8516 -4.9768 -4.9075 -4.9015 -4.0930 -4.0789 -4.0335 -3.7193 -3.4013 -3.0821 -2.9951 -2.7452 -2.6017 -2.4043 -2.3466 -2.3355 -2.1034 -2.0810 -2.0798 -2.0721 -2.0268 -1.9964 -1.9710 -1.9407 -1.9350 -1.9098 -1.8962 -1.8614 -1.8239 -1.6879 -1.6841 -1.6622 -1.6527 -1.6203 -1.6194 -1.6004 -1.5403 -1.5337 -1.5243 -1.5145 -1.5105 -1.4909 -1.4773 -1.4504 -1.4487 -1.4348 -1.4201 -1.3876 -1.3848 -1.3810 -1.3760 -1.3336 -1.3060 -1.2995 -1.2794 -1.2241 -1.2223 -1.0907 -1.0886 -1.0608 -1.0526 -1.0325 -0.9707 -0.9611 -0.9233 -0.9133 -0.9039 -0.8538 -0.8405 -0.8387 -0.8107 -0.7797 -0.7690 -0.6485 -0.6334 -0.6207 -0.6177 -0.6143 -0.6080 -0.5933 -0.5532 -0.5337 -0.5160 -0.5129 -0.5100 -0.4766 -0.4473 -0.4274 -0.4269 -0.3263 -0.2961 -0.2938 -0.2367 -0.2134 -0.2094 -0.1959 -0.1625 -0.1560 -0.1492 -0.1288 -0.1232 -0.1163 -0.0989 -0.0857 -0.0618 -0.0598 -0.0535 -0.0523 -0.0478 0.0336 0.0394 0.0458 0.0569 0.0804 0.0895 0.0994 0.1026 0.1093 0.1235 0.1246 0.1491 0.1514 0.1538 0.1732 0.1877 0.2129 0.2212 0.2234 0.2382 0.2515 0.2669 0.2772 0.2819 0.2936 0.3041 0.3633 0.4005 0.4098 0.4194 0.4312 0.4515 0.4534 0.4822 0.4947 0.5079 0.5219 0.5227 0.5249 0.5295 0.5362 0.5561 0.5645 0.6175 0.6617 0.6757 0.7227 0.7271 0.7282 0.7486 0.7549 0.7613 0.7675 0.7694 0.7765 0.7854 0.7863 0.8276 0.8523 0.8655 0.8815 0.8949 0.9315 0.9454 0.9470 0.9517 0.9620 1.0270 1.0354 1.0448 1.0493 1.0574 1.0872 1.1182 1.1235 1.1282 1.1679 1.1724 1.1766 1.1778 1.1910 1.1950 1.1987 1.2008 1.2261 1.2449 1.2487 1.2880 1.2990 1.3485 1.3521 1.3591 1.3659 1.3729 1.3754 1.4042 1.4168 1.4256 1.4278 1.4314 1.4480 1.4589 1.4665 1.4776 1.4895 1.4986 1.5340 1.5587 1.5819 1.5945 1.6103 1.6151 1.6594 1.6811 1.6832 1.6988 1.7093 1.7194 1.7221 1.7241 1.7415 1.7496 1.7514 1.7557 1.7621 1.7702 1.7844 1.8078 1.8193 1.8235 1.8309 1.8369 1.8399 1.8426 1.8506 1.8539 1.8584 1.8625 1.8695 1.8748 1.8762 1.9053 1.9404 1.9492 1.9537 2.0095 2.4362 2.5057 2.5477 2.5492 2.6666 3.0082 3.2133 3.2319 3.6522 3.6593 3.8651 3.9731 3.9890 3.9943 4.2447 4.2730 4.3471 4.3635 4.3778 4.5311 4.5361 4.6073 5.3364 5.4416 5.5815 5.5940 5.6026 5.6285 5.7115 6.0145 6.0206 6.0384 6.2259 6.4788 6.5260 6.5549 6.6167 6.7363 6.8878 6.9048 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6000 -13.5131 -7.3303 -7.0284 -6.2442 -5.9177 -5.2935 -5.2165 -4.3474 -3.9918 -3.5041 -3.5020 -3.1867 -2.9308 -2.8804 -2.8687 -2.8632 -2.7480 -2.6166 -2.6080 -2.5678 -2.5174 -2.3244 -2.3110 -2.2638 -2.1851 -2.1612 -2.1080 -2.1029 -1.9972 -1.9775 -1.9669 -1.9535 -1.9102 -1.7715 -1.7246 -1.7039 -1.6823 -1.6723 -1.6437 -1.6343 -1.6238 -1.6112 -1.5145 -1.4973 -1.4319 -1.3952 -1.3937 -1.3896 -1.3829 -1.3725 -1.3510 -1.3354 -1.2923 -1.2837 -1.2761 -1.2454 -1.2331 -1.2110 -1.1994 -1.1917 -1.1827 -1.1290 -1.1158 -1.1033 -1.0235 -0.9433 -0.9337 -0.8672 -0.8634 -0.8294 -0.8207 -0.8145 -0.8105 -0.8018 -0.8007 -0.7957 -0.7880 -0.7408 -0.6395 -0.6336 -0.5901 -0.5829 -0.5600 -0.5474 -0.5339 -0.5116 -0.5089 -0.4521 -0.4412 -0.4168 -0.4130 -0.4118 -0.4037 -0.3833 -0.3773 -0.3606 -0.3422 -0.3067 -0.2719 -0.2667 -0.1988 -0.1626 -0.1565 -0.1358 -0.1341 -0.1309 -0.1227 -0.1077 -0.1049 -0.0991 -0.0916 -0.0540 -0.0397 -0.0100 0.0044 0.0139 0.0385 0.0402 0.0697 0.0767 0.0915 0.0968 0.1025 0.1053 0.1109 0.1433 0.1536 0.2045 0.2160 0.2288 0.2328 0.2405 0.2495 0.2599 0.2639 0.2872 0.2957 0.3111 0.3992 0.4118 0.4280 0.4368 0.4545 0.4579 0.4620 0.4715 0.4750 0.4807 0.4999 0.5092 0.5136 0.5430 0.5483 0.6052 0.6660 0.6790 0.6879 0.6977 0.7023 0.7155 0.7203 0.7276 0.7310 0.7333 0.7428 0.7552 0.7719 0.8553 0.8708 0.8772 0.8788 0.9145 0.9208 0.9294 0.9487 0.9943 1.0023 1.0052 1.0160 1.0301 1.0489 1.0782 1.0968 1.0995 1.1135 1.1267 1.1404 1.1839 1.1958 1.2160 1.2254 1.2332 1.2434 1.2572 1.2590 1.2685 1.2812 1.2881 1.2963 1.3049 1.3269 1.3480 1.3539 1.3583 1.3678 1.3716 1.3781 1.3948 1.4482 1.4561 1.4658 1.4704 1.4814 1.4859 1.4887 1.4950 1.5271 1.5427 1.5494 1.5716 1.5737 1.5794 1.5824 1.6176 1.6397 1.6443 1.6497 1.6530 1.6571 1.6713 1.6764 1.6810 1.6919 1.6991 1.7041 1.7152 1.7315 1.7401 1.7548 1.7581 1.7650 1.7675 1.7731 1.7789 1.7961 1.8027 1.8330 1.8399 1.8453 1.8472 1.8617 1.8851 1.9364 1.9560 1.9633 1.9903 1.9966 2.0585 2.2333 2.2426 2.2823 2.2873 2.4314 2.4473 2.4712 2.5199 2.5337 2.6969 2.9170 3.4719 3.5036 3.6715 3.6951 3.7289 3.7983 3.9972 4.1548 4.6986 4.7561 4.9728 5.0424 5.0476 5.0804 5.1935 5.3330 5.4285 5.6009 5.7636 6.1412 6.1885 6.3719 6.6170 6.8230 6.8697 6.9154 7.0012 7.1361 7.2771 7.3122 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5999 -13.5131 -7.3320 -7.0266 -5.9564 -5.8559 -4.9797 -4.9041 -4.9024 -4.0856 -4.0801 -4.0351 -3.7246 -3.4059 -3.0619 -2.9967 -2.7703 -2.5945 -2.4020 -2.3472 -2.3317 -2.1035 -2.0812 -2.0801 -2.0720 -2.0244 -1.9965 -1.9737 -1.9402 -1.9348 -1.9106 -1.8946 -1.8613 -1.8240 -1.6886 -1.6838 -1.6607 -1.6543 -1.6199 -1.6190 -1.6008 -1.5419 -1.5311 -1.5250 -1.5140 -1.5115 -1.4906 -1.4766 -1.4492 -1.4482 -1.4348 -1.4234 -1.3874 -1.3849 -1.3814 -1.3759 -1.3335 -1.3052 -1.3002 -1.2792 -1.2244 -1.2217 -1.0910 -1.0883 -1.0607 -1.0525 -1.0326 -0.9679 -0.9632 -0.9242 -0.9100 -0.9058 -0.8563 -0.8397 -0.8372 -0.8105 -0.7766 -0.7707 -0.6491 -0.6358 -0.6182 -0.6166 -0.6130 -0.6087 -0.5946 -0.5554 -0.5326 -0.5172 -0.5137 -0.5101 -0.4792 -0.4476 -0.4274 -0.4271 -0.3245 -0.2973 -0.2932 -0.2376 -0.2143 -0.2103 -0.1942 -0.1607 -0.1577 -0.1480 -0.1286 -0.1239 -0.1168 -0.1011 -0.0835 -0.0616 -0.0598 -0.0538 -0.0511 -0.0473 0.0339 0.0390 0.0460 0.0607 0.0783 0.0926 0.0958 0.1034 0.1081 0.1191 0.1261 0.1489 0.1509 0.1546 0.1754 0.1873 0.2138 0.2202 0.2223 0.2382 0.2493 0.2721 0.2791 0.2830 0.2936 0.3042 0.3628 0.3977 0.4099 0.4192 0.4309 0.4529 0.4545 0.4835 0.5003 0.5061 0.5221 0.5227 0.5243 0.5291 0.5375 0.5556 0.5608 0.6140 0.6595 0.6757 0.7238 0.7263 0.7321 0.7471 0.7554 0.7620 0.7669 0.7706 0.7786 0.7840 0.7891 0.8275 0.8538 0.8639 0.8815 0.8948 0.9345 0.9460 0.9486 0.9509 0.9602 1.0272 1.0346 1.0446 1.0485 1.0562 1.0855 1.1179 1.1259 1.1279 1.1636 1.1713 1.1752 1.1770 1.1887 1.1983 1.1985 1.2009 1.2255 1.2440 1.2465 1.2890 1.2980 1.3503 1.3510 1.3659 1.3697 1.3705 1.3774 1.4043 1.4215 1.4264 1.4280 1.4322 1.4397 1.4591 1.4675 1.4772 1.4841 1.4968 1.5337 1.5580 1.5845 1.5953 1.6132 1.6160 1.6597 1.6811 1.6817 1.6951 1.7090 1.7194 1.7222 1.7245 1.7428 1.7497 1.7507 1.7557 1.7618 1.7693 1.7823 1.8071 1.8197 1.8240 1.8317 1.8380 1.8402 1.8407 1.8508 1.8552 1.8583 1.8623 1.8711 1.8745 1.8761 1.9054 1.9402 1.9455 1.9535 2.0091 2.4322 2.5100 2.5457 2.5496 2.6722 2.9948 3.2144 3.2288 3.6543 3.6584 3.8669 3.9761 3.9926 4.0274 4.2457 4.2653 4.3417 4.3738 4.3914 4.5201 4.5349 4.5516 5.3430 5.4925 5.5863 5.5934 5.6039 5.6292 5.7622 5.9921 6.0201 6.0482 6.1776 6.4252 6.5222 6.5360 6.6383 6.7472 6.8988 6.9058 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5905 -13.5083 -7.3245 -7.0242 -6.6439 -5.9610 -5.6499 -4.3241 -3.7692 -3.7652 -3.7636 -3.7557 -3.0616 -2.9820 -2.9818 -2.9721 -2.8652 -2.5643 -2.1630 -2.1609 -2.1424 -2.1420 -2.0376 -1.9836 -1.9821 -1.9785 -1.9755 -1.9738 -1.9540 -1.9304 -1.9288 -1.9124 -1.9122 -1.8711 -1.4511 -1.4328 -1.2975 -1.2726 -1.2424 -1.2401 -1.2392 -1.2217 -1.2216 -1.1226 -1.1219 -1.1202 -1.0701 -0.9343 -0.9302 -0.9269 -0.9209 -0.8979 -0.8521 -0.8517 -0.8311 -0.7754 -0.6267 -0.6180 -0.6158 -0.5982 -0.5236 -0.4891 -0.4073 -0.4037 -0.4011 -0.3967 -0.3152 -0.3129 -0.3059 -0.3016 -0.2906 -0.2873 -0.2842 -0.2804 -0.2780 -0.2690 -0.2290 -0.2183 -0.2113 -0.1803 -0.1631 -0.1625 -0.1612 -0.1433 -0.0952 -0.0948 -0.0948 -0.0935 0.0356 0.0382 0.0409 0.0571 0.0685 0.0715 0.0732 0.0761 0.0810 0.2396 0.2422 0.2694 0.2707 0.3237 0.3450 0.3504 0.3536 0.4022 0.4119 0.4281 0.4310 0.4546 0.4586 0.4606 0.4743 0.4788 0.5532 0.5610 0.5660 0.5698 0.5778 0.5813 0.6552 0.6783 0.6830 0.6845 0.6851 0.6894 0.6933 0.7430 0.7441 0.7547 0.7723 0.8725 0.8729 0.8882 0.9038 0.9060 0.9115 0.9135 0.9280 1.0154 1.0161 1.1012 1.1400 1.2129 1.2276 1.2476 1.2542 1.2578 1.2797 1.2804 1.2805 1.2815 1.2894 1.2987 1.3143 1.3169 1.3357 1.3455 1.3467 1.3613 1.3624 1.3756 1.4093 1.4404 1.4444 1.4460 1.4472 1.4616 1.4627 1.4754 1.5178 1.5194 1.5325 1.5605 1.5630 1.5677 1.5831 1.5869 1.5884 1.5924 1.6255 1.6431 1.6444 1.6460 1.6853 1.6879 1.6914 1.7020 1.7048 1.7259 1.7280 1.7363 1.7417 1.7711 1.7864 1.7876 1.7884 1.7947 1.8437 1.8516 1.8965 1.9017 1.9032 1.9224 1.9327 1.9962 2.0154 2.0167 2.0399 2.0499 2.0532 2.0539 2.0550 2.0590 2.0685 2.0717 2.0925 2.1325 2.1350 2.1425 2.1893 2.2227 2.2613 2.3367 2.3801 2.3827 2.4042 2.4318 2.4335 2.4369 2.4455 2.4546 2.4559 2.4628 2.4651 2.4732 2.4793 2.4865 2.4885 2.5151 2.5160 2.5677 2.5859 2.5879 2.5916 2.5954 2.5964 2.6013 2.6862 2.7149 2.7154 2.7159 2.7377 2.7409 2.7462 2.7472 2.7482 2.7621 2.8803 2.9139 2.9248 2.9542 3.0364 3.0572 3.1277 3.1404 3.1435 3.1682 3.3719 3.6027 3.6118 3.6136 3.6797 3.8419 3.8427 3.8473 3.8624 4.1178 4.1225 4.1398 4.2529 4.3624 5.1011 5.2784 5.2826 5.5054 5.5384 5.5742 5.7844 6.0330 6.5127 6.6458 6.7830 6.8825 6.8984 6.9966 7.0538 7.1123 7.1473 7.1474 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5905 -13.5085 -7.3266 -7.0204 -6.2947 -5.9341 -5.3374 -5.2579 -4.3767 -4.0146 -3.4978 -3.4959 -3.1628 -2.8828 -2.8037 -2.7887 -2.7880 -2.6569 -2.4900 -2.3988 -2.3944 -2.3551 -2.0046 -2.0009 -1.9773 -1.9547 -1.9263 -1.8327 -1.7883 -1.7401 -1.7332 -1.7259 -1.5796 -1.5623 -1.4098 -1.2932 -1.2849 -1.2722 -1.2688 -1.2492 -1.1652 -1.1342 -1.1312 -1.1264 -1.1077 -1.1007 -1.0591 -0.9343 -0.9237 -0.8746 -0.8670 -0.8484 -0.8350 -0.8326 -0.8249 -0.8164 -0.8142 -0.7658 -0.7615 -0.7448 -0.7297 -0.7231 -0.6596 -0.5584 -0.5451 -0.5299 -0.4321 -0.4110 -0.4055 -0.3959 -0.3759 -0.3406 -0.3336 -0.3163 -0.3002 -0.2897 -0.2856 -0.2832 -0.2478 -0.1767 -0.0677 -0.0491 -0.0433 -0.0184 -0.0141 -0.0105 0.0059 0.0262 0.0650 0.0760 0.0768 0.0965 0.1112 0.1135 0.1216 0.1230 0.2117 0.2160 0.2426 0.2680 0.3715 0.3826 0.3940 0.3986 0.4072 0.4119 0.4320 0.4359 0.4528 0.4567 0.4645 0.4678 0.5124 0.5289 0.5563 0.5770 0.5818 0.5845 0.6283 0.6345 0.6671 0.6710 0.6731 0.6806 0.7151 0.7291 0.7357 0.7536 0.7569 0.7763 0.8536 0.8709 0.8751 0.8948 0.9053 0.9131 0.9221 0.9495 1.0161 1.0211 1.0251 1.0632 1.0681 1.0742 1.0825 1.0870 1.1055 1.1117 1.1205 1.1286 1.1393 1.1662 1.1766 1.1857 1.1990 1.2690 1.2768 1.2869 1.2916 1.2981 1.3162 1.3429 1.3468 1.3489 1.3562 1.3688 1.4347 1.4391 1.4525 1.4706 1.4836 1.4900 1.5068 1.5110 1.5429 1.5539 1.5863 1.6252 1.6383 1.6423 1.6495 1.6667 1.6877 1.7261 1.7381 1.7413 1.7606 1.7655 1.7808 1.8011 1.8096 1.8363 1.8594 1.8807 1.8903 1.9256 1.9316 1.9329 1.9431 1.9695 1.9923 1.9928 2.0055 2.0310 2.0354 2.0574 2.0602 2.0780 2.1020 2.1080 2.1238 2.1252 2.1309 2.1392 2.1439 2.1477 2.1602 2.1786 2.2264 2.2326 2.2744 2.2777 2.2835 2.2877 2.3006 2.3174 2.3252 2.3312 2.3390 2.3486 2.3541 2.3597 2.3702 2.3765 2.3907 2.4085 2.4404 2.4454 2.4569 2.4791 2.4940 2.5031 2.5052 2.5144 2.5195 2.5286 2.5354 2.5595 2.5613 2.5965 2.6014 2.6029 2.6248 2.6683 2.7181 2.7446 2.7502 2.7936 2.8421 2.8504 2.8634 2.8745 2.8778 2.9735 2.9878 2.9935 3.0423 3.0877 3.2067 3.3777 3.7360 3.7973 3.9020 4.0521 4.0615 4.0898 4.2769 4.5198 4.9002 4.9973 5.0422 5.2900 5.3711 5.3849 5.4221 5.5126 5.5637 5.7886 5.9785 6.2426 6.2787 6.3929 6.8031 6.8715 6.8979 7.0243 7.0980 7.1921 7.3443 7.4016 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5904 -13.5092 -7.3280 -7.0208 -5.9828 -5.8772 -5.0180 -4.9457 -4.9402 -4.1098 -4.0968 -4.0440 -3.7316 -3.3509 -3.0304 -2.9452 -2.6229 -2.4419 -2.2768 -2.1767 -2.1650 -1.7791 -1.7630 -1.7610 -1.7516 -1.7365 -1.6961 -1.6802 -1.6768 -1.6504 -1.6391 -1.5956 -1.5591 -1.5301 -1.2758 -1.2719 -1.2659 -1.2548 -1.2358 -1.2322 -1.1526 -1.1431 -1.1080 -1.0875 -1.0761 -1.0671 -1.0557 -1.0381 -1.0204 -1.0134 -1.0044 -0.9756 -0.9047 -0.9032 -0.8754 -0.8554 -0.8392 -0.8207 -0.8144 -0.7475 -0.6980 -0.6956 -0.6894 -0.6526 -0.6495 -0.6170 -0.5682 -0.5527 -0.5128 -0.4965 -0.3852 -0.3799 -0.3589 -0.3401 -0.3341 -0.2947 -0.2908 -0.2871 -0.2351 -0.2129 -0.1840 -0.1401 -0.1377 -0.1248 -0.0768 -0.0655 0.0093 0.0122 0.0686 0.0714 0.0996 0.1021 0.1498 0.1501 0.2293 0.2662 0.2968 0.3029 0.3076 0.3247 0.3344 0.3404 0.3614 0.3633 0.3845 0.4414 0.4500 0.4536 0.4565 0.4713 0.4808 0.4826 0.4848 0.4940 0.5324 0.5454 0.5897 0.6663 0.6814 0.6836 0.7042 0.7150 0.7333 0.7490 0.7558 0.7646 0.7667 0.7724 0.7929 0.8029 0.8530 0.8608 0.8806 0.8927 0.9005 0.9055 0.9184 0.9202 0.9218 0.9487 0.9591 1.0108 1.0425 1.0540 1.0597 1.0670 1.0772 1.0795 1.0884 1.0968 1.1005 1.1264 1.1321 1.1584 1.1818 1.1876 1.1903 1.2181 1.2982 1.3125 1.3455 1.3473 1.3724 1.3796 1.3887 1.3954 1.3998 1.4057 1.4281 1.4406 1.4424 1.4947 1.5032 1.5169 1.5214 1.5319 1.5563 1.5862 1.5930 1.5954 1.5983 1.6512 1.6573 1.6622 1.6677 1.6864 1.6890 1.7595 1.7962 1.8010 1.8074 1.8113 1.8260 1.8469 1.8502 1.8556 1.8653 1.8743 1.8810 1.9009 1.9080 1.9489 1.9708 1.9891 1.9902 2.0208 2.0294 2.0345 2.0675 2.0853 2.0875 2.0901 2.0989 2.1022 2.1224 2.1291 2.1386 2.1470 2.1699 2.1724 2.1942 2.2320 2.2364 2.2552 2.3060 2.3190 2.3370 2.3626 2.3846 2.4102 2.4150 2.4244 2.4354 2.4418 2.4501 2.4635 2.4667 2.4676 2.4718 2.4832 2.5047 2.5515 2.5544 2.5632 2.5744 2.5825 2.5918 2.5938 2.6010 2.6091 2.6126 2.6253 2.6325 2.6447 2.6495 2.6697 2.6758 2.7183 2.7284 2.7416 2.9548 2.9714 3.0868 3.0883 3.0942 3.3808 3.6552 3.6743 4.1047 4.1153 4.1581 4.2713 4.3697 4.3857 4.5353 4.5956 4.6021 4.6132 4.6242 4.7904 4.7988 4.8206 5.4152 5.5765 5.7546 5.8234 5.8427 5.8553 5.9134 6.1233 6.2840 6.2905 6.3244 6.5681 6.6441 6.7155 6.7513 6.7902 7.0699 7.1034 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5904 -13.5092 -7.3260 -7.0227 -6.2932 -5.9196 -5.3390 -5.2609 -4.3811 -4.0184 -3.4963 -3.4943 -3.1772 -2.8608 -2.8024 -2.7897 -2.7884 -2.6675 -2.4852 -2.3990 -2.3931 -2.3502 -2.0053 -2.0003 -1.9774 -1.9562 -1.9346 -1.8323 -1.7862 -1.7403 -1.7314 -1.7219 -1.5796 -1.5627 -1.4076 -1.2947 -1.2835 -1.2755 -1.2690 -1.2528 -1.1650 -1.1353 -1.1311 -1.1264 -1.1070 -1.1017 -1.0591 -0.9334 -0.9258 -0.8756 -0.8653 -0.8496 -0.8343 -0.8319 -0.8243 -0.8160 -0.8137 -0.7675 -0.7612 -0.7455 -0.7303 -0.7252 -0.6631 -0.5574 -0.5436 -0.5275 -0.4327 -0.4105 -0.4067 -0.3953 -0.3775 -0.3404 -0.3347 -0.3144 -0.3018 -0.2893 -0.2870 -0.2815 -0.2476 -0.1765 -0.0686 -0.0498 -0.0423 -0.0173 -0.0144 -0.0109 0.0045 0.0267 0.0639 0.0759 0.0770 0.0966 0.1132 0.1142 0.1198 0.1232 0.2105 0.2172 0.2420 0.2671 0.3693 0.3828 0.3958 0.3980 0.4064 0.4120 0.4323 0.4356 0.4570 0.4602 0.4615 0.4657 0.5089 0.5321 0.5611 0.5759 0.5805 0.5830 0.6308 0.6338 0.6680 0.6708 0.6733 0.6807 0.7140 0.7299 0.7435 0.7454 0.7552 0.7763 0.8528 0.8707 0.8751 0.8953 0.9062 0.9140 0.9200 0.9495 1.0157 1.0217 1.0255 1.0561 1.0694 1.0742 1.0821 1.0867 1.1087 1.1137 1.1205 1.1257 1.1389 1.1673 1.1768 1.1898 1.1968 1.2712 1.2775 1.2879 1.2918 1.2966 1.3177 1.3416 1.3426 1.3484 1.3586 1.3687 1.4342 1.4421 1.4471 1.4708 1.4832 1.4901 1.5053 1.5145 1.5440 1.5531 1.5838 1.6249 1.6390 1.6437 1.6490 1.6643 1.6897 1.7209 1.7381 1.7432 1.7584 1.7671 1.7842 1.8021 1.8088 1.8371 1.8594 1.8822 1.8895 1.9189 1.9315 1.9331 1.9440 1.9685 1.9915 1.9943 2.0048 2.0326 2.0354 2.0570 2.0597 2.0757 2.1021 2.1070 2.1235 2.1264 2.1284 2.1378 2.1439 2.1485 2.1669 2.1798 2.2278 2.2341 2.2744 2.2762 2.2841 2.2878 2.3001 2.3166 2.3242 2.3296 2.3395 2.3463 2.3547 2.3644 2.3674 2.3757 2.3906 2.4092 2.4405 2.4459 2.4554 2.4797 2.4938 2.5028 2.5059 2.5142 2.5185 2.5284 2.5346 2.5597 2.5613 2.5966 2.6032 2.6039 2.6259 2.6683 2.7177 2.7441 2.7504 2.7933 2.8408 2.8510 2.8628 2.8725 2.8788 2.9687 2.9859 2.9943 3.0474 3.0911 3.1990 3.3820 3.7411 3.7879 3.9018 4.0307 4.0602 4.0981 4.2675 4.5263 4.9128 4.9836 5.0486 5.2897 5.3420 5.3788 5.3897 5.5224 5.6022 5.7411 5.9805 6.2389 6.2737 6.3748 6.8066 6.8763 6.9266 6.9927 7.1213 7.2428 7.3614 7.3907 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5903 -13.5092 -7.3279 -7.0208 -5.9790 -5.8815 -5.0210 -4.9430 -4.9404 -4.1026 -4.0977 -4.0455 -3.7369 -3.3559 -3.0093 -2.9471 -2.6507 -2.4339 -2.2714 -2.1771 -2.1614 -1.7794 -1.7640 -1.7608 -1.7516 -1.7395 -1.6957 -1.6801 -1.6748 -1.6508 -1.6381 -1.5947 -1.5591 -1.5300 -1.2756 -1.2725 -1.2660 -1.2547 -1.2358 -1.2317 -1.1517 -1.1453 -1.1087 -1.0859 -1.0750 -1.0671 -1.0558 -1.0382 -1.0199 -1.0143 -1.0041 -0.9766 -0.9046 -0.9033 -0.8765 -0.8559 -0.8389 -0.8200 -0.8142 -0.7478 -0.6982 -0.6963 -0.6899 -0.6537 -0.6501 -0.6169 -0.5661 -0.5463 -0.5105 -0.5018 -0.3870 -0.3818 -0.3584 -0.3390 -0.3358 -0.2931 -0.2912 -0.2825 -0.2353 -0.2116 -0.1823 -0.1395 -0.1378 -0.1271 -0.0782 -0.0729 0.0094 0.0108 0.0697 0.0698 0.0999 0.1022 0.1497 0.1500 0.2324 0.2654 0.2963 0.3017 0.3072 0.3258 0.3359 0.3406 0.3613 0.3641 0.3841 0.4403 0.4505 0.4553 0.4563 0.4713 0.4803 0.4823 0.4844 0.4948 0.5323 0.5446 0.5887 0.6681 0.6810 0.6843 0.7045 0.7162 0.7346 0.7462 0.7502 0.7639 0.7668 0.7740 0.7974 0.8055 0.8551 0.8608 0.8797 0.8916 0.9020 0.9121 0.9190 0.9211 0.9242 0.9440 0.9546 0.9993 1.0431 1.0541 1.0606 1.0661 1.0769 1.0817 1.0924 1.0978 1.1003 1.1324 1.1374 1.1510 1.1827 1.1883 1.1912 1.2171 1.2964 1.3143 1.3448 1.3482 1.3744 1.3813 1.3887 1.3960 1.4005 1.4039 1.4263 1.4406 1.4425 1.4891 1.5010 1.5182 1.5214 1.5328 1.5581 1.5890 1.5915 1.5959 1.5968 1.6500 1.6580 1.6608 1.6666 1.6856 1.6865 1.7523 1.7960 1.8049 1.8063 1.8105 1.8211 1.8493 1.8531 1.8563 1.8716 1.8743 1.8765 1.9030 1.9055 1.9502 1.9711 1.9866 1.9917 2.0264 2.0342 2.0398 2.0664 2.0824 2.0855 2.0902 2.0952 2.1011 2.1146 2.1358 2.1397 2.1472 2.1624 2.1760 2.1944 2.2330 2.2367 2.2547 2.3088 2.3203 2.3369 2.3609 2.3849 2.4103 2.4158 2.4239 2.4381 2.4402 2.4483 2.4635 2.4657 2.4674 2.4702 2.4829 2.5045 2.5525 2.5539 2.5644 2.5734 2.5828 2.5921 2.5942 2.6010 2.6106 2.6123 2.6250 2.6324 2.6438 2.6508 2.6646 2.6756 2.7183 2.7286 2.7395 2.9540 2.9758 3.0838 3.0878 3.0989 3.3701 3.6560 3.6713 4.1063 4.1144 4.1597 4.3104 4.3733 4.3851 4.5380 4.5890 4.6018 4.6162 4.6293 4.7474 4.8009 4.8053 5.4176 5.6286 5.7813 5.8322 5.8398 5.8559 5.9387 6.1171 6.2728 6.2882 6.2958 6.4805 6.6584 6.7241 6.7519 6.7738 7.0946 7.0964 the Fermi energy is 2.3986 ev ! total energy = -4875.93143719 Ry Harris-Foulkes estimate = -4875.93143719 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70633.28948502 Ry hartree contribution = 35855.00031077 Ry xc contribution = -2022.07106005 Ry ewald contribution = 31926.74040085 Ry Dispersion Correction = -2.25014379 Ry smearing contrib. (-TS) = -0.06145995 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell convergence has been achieved in 61 iterations negative rho (up, down): 6.252E-04 4.913E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00003663 0.00037849 0.00789310 atom 2 type 1 force = -0.00037439 -0.00006821 0.00778549 atom 3 type 1 force = -0.00007015 0.00004539 0.00610351 atom 4 type 1 force = 0.00005739 -0.00000462 0.00746349 atom 5 type 1 force = 0.00145555 -0.00002130 -0.01292577 atom 6 type 1 force = 0.00149042 0.00012044 -0.01310157 atom 7 type 1 force = -0.00066880 0.00062317 -0.00133693 atom 8 type 1 force = -0.00088523 -0.00072108 -0.00147454 atom 9 type 1 force = 0.00000993 0.00080480 -0.00187859 atom 10 type 1 force = 0.00064884 0.00059305 0.00034570 atom 11 type 1 force = -0.00062241 -0.00083105 0.00057935 atom 12 type 1 force = 0.00104243 -0.00166555 0.00090748 atom 13 type 1 force = -0.00001037 -0.00034338 0.00782966 atom 14 type 1 force = 0.00025490 0.00001050 0.00781384 atom 15 type 1 force = -0.00002326 -0.00008329 0.00627015 atom 16 type 1 force = 0.00008736 0.00000361 0.00631388 atom 17 type 1 force = 0.00160453 -0.00043070 -0.01292340 atom 18 type 1 force = 0.00157814 -0.00091553 -0.01266681 atom 19 type 1 force = -0.00031710 0.00175866 0.00054533 atom 20 type 1 force = -0.00037777 0.00022706 -0.00182172 atom 21 type 1 force = 0.00001030 0.00235392 -0.00052314 atom 22 type 1 force = -0.00010804 -0.00183174 0.00124973 atom 23 type 1 force = -0.00298254 0.00093711 0.00115290 atom 24 type 1 force = -0.00166163 0.00114640 -0.00127504 atom 25 type 1 force = 0.00002812 -0.00026905 0.00784541 atom 26 type 1 force = 0.00042978 -0.00001611 0.00780947 atom 27 type 1 force = 0.00013056 0.00006251 0.00625702 atom 28 type 1 force = 0.00007540 0.00001832 0.00636113 atom 29 type 1 force = 0.00155126 -0.00054015 -0.01286373 atom 30 type 1 force = 0.00120505 -0.00010512 -0.01285176 atom 31 type 1 force = -0.00141384 -0.00082087 -0.00114160 atom 32 type 1 force = -0.00007294 -0.00030614 -0.00039800 atom 33 type 1 force = -0.00188573 0.00270745 0.00100497 atom 34 type 1 force = -0.00167968 -0.00029213 0.00047853 atom 35 type 1 force = -0.00046137 0.00089508 -0.00027058 atom 36 type 1 force = -0.00044542 0.00182990 -0.00149226 atom 37 type 1 force = 0.00003046 0.00027161 0.00776627 atom 38 type 1 force = -0.00023060 0.00001128 0.00785573 atom 39 type 1 force = 0.00008402 -0.00007823 0.00631983 atom 40 type 1 force = 0.00002901 -0.00000909 0.00639252 atom 41 type 1 force = 0.00091538 -0.00057097 -0.01283576 atom 42 type 1 force = 0.00089357 -0.00037393 -0.01296531 atom 43 type 1 force = 0.00000354 0.00132515 -0.00147273 atom 44 type 1 force = 0.00102565 0.00119345 -0.00131996 atom 45 type 1 force = -0.00052958 0.00253334 0.00030035 atom 46 type 1 force = -0.00131681 -0.00253512 0.00177118 atom 47 type 1 force = -0.00050067 0.00039515 0.00064896 atom 48 type 1 force = -0.00013476 -0.00009840 -0.00304834 atom 49 type 2 force = -0.00014606 0.00063291 -0.00178497 atom 50 type 2 force = 0.00117100 -0.00047345 0.00108504 atom 51 type 3 force = -0.00118216 -0.00169019 -0.00113860 atom 52 type 3 force = 0.00254027 -0.00131491 -0.00014689 atom 53 type 3 force = -0.00003549 -0.00167711 -0.00105048 atom 54 type 3 force = -0.00025266 -0.00279133 0.00055847 Total force = 0.012106 Total SCF correction = 0.000035 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.252E-04 4.913E-04 total stress (Ry/bohr**3) (kbar) P= -28.58 -0.00025383 -0.00000033 -0.00000653 -37.34 -0.05 -0.96 -0.00000033 -0.00025406 -0.00000434 -0.05 -37.37 -0.64 -0.00000653 -0.00000434 -0.00007491 -0.96 -0.64 -11.02 number of scf cycles = 56 number of bfgs steps = 55 energy old = -4875.9311785139 Ry energy new = -4875.9314371903 Ry CASE: energy _new < energy _old new trust radius = 0.1607280197 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.780802826 3.512551410 5.210115332 Ni 3.535836153 1.759475482 5.214571001 Ni 3.543548798 3.500844396 6.936917730 Ni 1.792850374 1.752973732 6.931061954 Ni 1.764009858 3.560748231 8.564023089 Ni 3.524367258 1.771725582 8.724270168 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.776548647 7.033652580 5.206809010 Ni 3.534692788 5.274684647 5.215071648 Ni 3.541324223 7.047897261 6.937328613 Ni 1.787159245 5.285716321 6.904992910 Ni 1.781946685 7.011289666 8.593572339 Ni 3.558891630 5.270979797 8.605083211 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.289039685 3.516790755 5.218150182 Ni 7.045901977 1.752572968 5.208071611 Ni 7.058549255 3.503348312 6.912453306 Ni 5.281868104 1.755739011 6.939068146 Ni 5.326954214 3.522368164 8.592232546 Ni 7.069892660 1.749940353 8.607475996 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.286345751 7.034823769 5.212567514 Ni 7.045143663 5.270392382 5.209843758 Ni 7.057787527 7.031874042 6.917553630 Ni 5.299520796 5.279470080 6.919533238 Ni 5.311249317 7.027946920 8.603358996 Ni 7.052505579 5.276644137 8.606537721 N 3.457986592 1.806775803 10.743842537 N 2.381184156 2.599360464 11.327661234 H 4.343127125 2.224219409 11.053664275 H 3.429131697 0.823778475 11.051739778 H 2.207349881 2.270154861 12.286783345 H 1.541302230 2.375733732 10.764484450 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001039 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001042 negative rho (up, down): 6.376E-04 5.038E-04 total cpu time spent up to now is 2941.1 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.551E-04 5.023E-04 total cpu time spent up to now is 2964.8 secs total energy = -4875.93154419 Ry Harris-Foulkes estimate = -4875.93175175 Ry estimated scf accuracy < 0.00315605 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 2.0 negative rho (up, down): 6.727E-04 5.204E-04 total cpu time spent up to now is 2972.5 secs total energy = -4875.93096788 Ry Harris-Foulkes estimate = -4875.93199207 Ry estimated scf accuracy < 0.03749055 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 1.0 negative rho (up, down): 7.103E-04 5.613E-04 total cpu time spent up to now is 2979.6 secs total energy = -4875.93080348 Ry Harris-Foulkes estimate = -4875.93220094 Ry estimated scf accuracy < 0.13355313 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 1.0 negative rho (up, down): 7.317E-04 5.854E-04 total cpu time spent up to now is 2986.9 secs total energy = -4875.93113268 Ry Harris-Foulkes estimate = -4875.93191008 Ry estimated scf accuracy < 0.03949569 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.946E-04 total cpu time spent up to now is 2994.1 secs total energy = -4875.93132329 Ry Harris-Foulkes estimate = -4875.93187688 Ry estimated scf accuracy < 0.01625252 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 2.0 negative rho (up, down): 6.337E-04 4.957E-04 total cpu time spent up to now is 3002.1 secs total energy = -4875.93138502 Ry Harris-Foulkes estimate = -4875.93202635 Ry estimated scf accuracy < 0.01175721 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 2.0 negative rho (up, down): 6.314E-04 4.933E-04 total cpu time spent up to now is 3009.9 secs total energy = -4875.93170908 Ry Harris-Foulkes estimate = -4875.93177057 Ry estimated scf accuracy < 0.00091391 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 1.0 negative rho (up, down): 6.304E-04 4.937E-04 total cpu time spent up to now is 3016.9 secs total energy = -4875.93174755 Ry Harris-Foulkes estimate = -4875.93176974 Ry estimated scf accuracy < 0.00046457 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.40E-08, avg # of iterations = 1.0 negative rho (up, down): 6.296E-04 4.937E-04 total cpu time spent up to now is 3024.0 secs total energy = -4875.93174402 Ry Harris-Foulkes estimate = -4875.93178816 Ry estimated scf accuracy < 0.00076817 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.40E-08, avg # of iterations = 1.0 negative rho (up, down): 6.288E-04 4.926E-04 total cpu time spent up to now is 3031.3 secs total energy = -4875.93176314 Ry Harris-Foulkes estimate = -4875.93177475 Ry estimated scf accuracy < 0.00014571 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 1.0 negative rho (up, down): 6.285E-04 4.937E-04 total cpu time spent up to now is 3038.5 secs total energy = -4875.93176325 Ry Harris-Foulkes estimate = -4875.93178233 Ry estimated scf accuracy < 0.00030894 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 2.0 negative rho (up, down): 6.287E-04 4.951E-04 total cpu time spent up to now is 3046.3 secs total energy = -4875.93177163 Ry Harris-Foulkes estimate = -4875.93177997 Ry estimated scf accuracy < 0.00024876 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 1.0 negative rho (up, down): 6.280E-04 4.943E-04 total cpu time spent up to now is 3053.5 secs total energy = -4875.93177464 Ry Harris-Foulkes estimate = -4875.93177958 Ry estimated scf accuracy < 0.00011528 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.0 negative rho (up, down): 6.277E-04 4.939E-04 total cpu time spent up to now is 3060.6 secs total energy = -4875.93176890 Ry Harris-Foulkes estimate = -4875.93178723 Ry estimated scf accuracy < 0.00214697 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.932E-04 total cpu time spent up to now is 3067.8 secs total energy = -4875.93177594 Ry Harris-Foulkes estimate = -4875.93178094 Ry estimated scf accuracy < 0.00016541 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.0 negative rho (up, down): 6.271E-04 4.932E-04 total cpu time spent up to now is 3074.9 secs total energy = -4875.93177735 Ry Harris-Foulkes estimate = -4875.93178017 Ry estimated scf accuracy < 0.00008029 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 negative rho (up, down): 6.270E-04 4.932E-04 total cpu time spent up to now is 3082.0 secs total energy = -4875.93177881 Ry Harris-Foulkes estimate = -4875.93177915 Ry estimated scf accuracy < 0.00000588 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 1.0 negative rho (up, down): 6.269E-04 4.930E-04 total cpu time spent up to now is 3089.1 secs total energy = -4875.93177887 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00001058 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 1.0 negative rho (up, down): 6.269E-04 4.931E-04 total cpu time spent up to now is 3096.2 secs total energy = -4875.93177906 Ry Harris-Foulkes estimate = -4875.93177944 Ry estimated scf accuracy < 0.00000777 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.931E-04 total cpu time spent up to now is 3103.3 secs total energy = -4875.93177930 Ry Harris-Foulkes estimate = -4875.93177936 Ry estimated scf accuracy < 0.00000108 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 2.0 negative rho (up, down): 6.268E-04 4.930E-04 total cpu time spent up to now is 3111.3 secs total energy = -4875.93177934 Ry Harris-Foulkes estimate = -4875.93177942 Ry estimated scf accuracy < 0.00000157 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.930E-04 total cpu time spent up to now is 3118.5 secs total energy = -4875.93177937 Ry Harris-Foulkes estimate = -4875.93177941 Ry estimated scf accuracy < 0.00000077 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.929E-04 total cpu time spent up to now is 3125.6 secs total energy = -4875.93177939 Ry Harris-Foulkes estimate = -4875.93177941 Ry estimated scf accuracy < 0.00000045 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.929E-04 total cpu time spent up to now is 3132.8 secs total energy = -4875.93177928 Ry Harris-Foulkes estimate = -4875.93177953 Ry estimated scf accuracy < 0.00002722 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.929E-04 total cpu time spent up to now is 3139.8 secs total energy = -4875.93177938 Ry Harris-Foulkes estimate = -4875.93177944 Ry estimated scf accuracy < 0.00000213 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.929E-04 total cpu time spent up to now is 3147.0 secs total energy = -4875.93177939 Ry Harris-Foulkes estimate = -4875.93177944 Ry estimated scf accuracy < 0.00000238 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.928E-04 total cpu time spent up to now is 3154.1 secs total energy = -4875.93177941 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.928E-04 total cpu time spent up to now is 3161.3 secs total energy = -4875.93177941 Ry Harris-Foulkes estimate = -4875.93177942 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.928E-04 total cpu time spent up to now is 3168.4 secs total energy = -4875.93177941 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.928E-04 total cpu time spent up to now is 3175.5 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.928E-04 total cpu time spent up to now is 3182.6 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.928E-04 total cpu time spent up to now is 3189.7 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.928E-04 total cpu time spent up to now is 3196.9 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3204.0 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000127 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3211.2 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3218.3 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3225.6 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3232.7 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3239.8 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3247.0 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.53E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3254.1 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 9.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3261.2 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3268.4 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3275.4 secs total energy = -4875.93177942 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3282.7 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3289.9 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3297.1 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3304.4 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 7.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3311.5 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 6.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3318.8 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3325.9 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.51E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3333.0 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3340.1 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3347.3 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3354.4 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3361.4 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 1.0E-08 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3368.7 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3375.8 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3383.5 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3390.6 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 9.0E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3397.6 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3404.8 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 7.9E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3411.8 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 5.1E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3418.9 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3426.0 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3433.1 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3440.2 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3447.3 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 4.7E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3454.5 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 3.6E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3461.6 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 4.7E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3468.8 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 3.9E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 total cpu time spent up to now is 3475.9 secs total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 3.0E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.928E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7300 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6629 constr: 0.0000 atom: 4 charge: 7.6807 magn: 0.6653 constr: 0.0000 atom: 5 charge: 7.6867 magn: 0.6263 constr: 0.0000 atom: 6 charge: 7.6868 magn: 0.6305 constr: 0.0000 atom: 7 charge: 7.6913 magn: 0.6191 constr: 0.0000 atom: 8 charge: 7.6915 magn: 0.6321 constr: 0.0000 atom: 9 charge: 7.6871 magn: 0.6481 constr: 0.0000 atom: 10 charge: 7.6867 magn: 0.6482 constr: 0.0000 atom: 11 charge: 7.6767 magn: 0.7076 constr: 0.0000 atom: 12 charge: 7.6665 magn: 0.5970 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7311 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6619 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6868 magn: 0.6288 constr: 0.0000 atom: 18 charge: 7.6868 magn: 0.6182 constr: 0.0000 atom: 19 charge: 7.6917 magn: 0.6193 constr: 0.0000 atom: 20 charge: 7.6910 magn: 0.6322 constr: 0.0000 atom: 21 charge: 7.6865 magn: 0.6482 constr: 0.0000 atom: 22 charge: 7.6908 magn: 0.6447 constr: 0.0000 atom: 23 charge: 7.6783 magn: 0.7112 constr: 0.0000 atom: 24 charge: 7.6801 magn: 0.7076 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7330 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6623 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6555 constr: 0.0000 atom: 29 charge: 7.6867 magn: 0.6207 constr: 0.0000 atom: 30 charge: 7.6866 magn: 0.6321 constr: 0.0000 atom: 31 charge: 7.6917 magn: 0.6194 constr: 0.0000 atom: 32 charge: 7.6909 magn: 0.6333 constr: 0.0000 atom: 33 charge: 7.6871 magn: 0.6480 constr: 0.0000 atom: 34 charge: 7.6869 magn: 0.6455 constr: 0.0000 atom: 35 charge: 7.6861 magn: 0.7102 constr: 0.0000 atom: 36 charge: 7.6801 magn: 0.6908 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7324 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7320 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6611 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6538 constr: 0.0000 atom: 41 charge: 7.6870 magn: 0.6216 constr: 0.0000 atom: 42 charge: 7.6867 magn: 0.6205 constr: 0.0000 atom: 43 charge: 7.6927 magn: 0.6207 constr: 0.0000 atom: 44 charge: 7.6917 magn: 0.6334 constr: 0.0000 atom: 45 charge: 7.6875 magn: 0.6477 constr: 0.0000 atom: 46 charge: 7.6880 magn: 0.6490 constr: 0.0000 atom: 47 charge: 7.6809 magn: 0.7166 constr: 0.0000 atom: 48 charge: 7.6777 magn: 0.7187 constr: 0.0000 atom: 49 charge: 1.2155 magn: 0.0066 constr: 0.0000 atom: 50 charge: 1.2091 magn: -0.0014 constr: 0.0000 atom: 51 charge: 0.2931 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5225 magn: -0.0001 constr: 0.0000 atom: 53 charge: 0.3131 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.5600 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 3482.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5848 -13.5019 -7.3237 -6.9981 -6.5984 -5.9289 -5.6089 -4.2973 -3.7699 -3.7619 -3.7596 -3.7517 -3.1025 -3.0104 -3.0083 -2.9995 -2.9170 -2.6732 -2.5073 -2.5015 -2.4944 -2.4933 -2.3218 -2.2894 -2.2880 -2.2365 -2.2357 -2.2284 -2.1868 -2.1863 -2.1004 -2.0994 -2.0944 -2.0219 -1.8468 -1.8361 -1.8266 -1.7917 -1.7914 -1.6101 -1.5662 -1.5615 -1.5614 -1.4948 -1.4434 -1.4424 -1.4382 -1.4244 -1.4237 -1.4086 -1.3061 -1.3036 -1.2953 -1.2898 -1.2746 -1.2677 -1.0974 -1.0060 -1.0051 -1.0017 -0.9998 -0.9990 -0.9940 -0.9908 -0.9894 -0.8604 -0.8572 -0.8561 -0.8517 -0.8508 -0.8489 -0.8389 -0.8381 -0.8330 -0.8272 -0.7751 -0.7727 -0.7701 -0.7672 -0.7511 -0.7477 -0.7468 -0.7185 -0.6527 -0.6526 -0.6511 -0.6485 -0.6123 -0.5715 -0.4787 -0.4776 -0.4725 -0.4504 -0.4198 -0.4177 -0.4129 -0.4106 -0.2897 -0.2856 -0.2823 -0.2777 -0.2545 -0.2257 -0.2195 -0.2105 -0.1985 -0.1404 -0.1291 -0.1261 -0.1228 -0.1178 -0.1167 -0.1138 -0.1113 -0.0541 -0.0479 -0.0429 -0.0328 -0.0199 -0.0043 0.0028 0.0109 0.0138 0.0922 0.1006 0.1121 0.1125 0.1153 0.1191 0.1365 0.1554 0.2563 0.2569 0.2592 0.2841 0.2986 0.2992 0.4452 0.4493 0.4601 0.4715 0.4825 0.5303 0.5583 0.5589 0.5590 0.5592 0.5843 0.5865 0.6178 0.6253 0.6286 0.6363 0.6402 0.6529 0.6535 0.6632 0.6784 0.7322 0.7337 0.7501 0.7774 0.7802 0.7857 0.8131 0.8355 0.8377 0.8382 0.8473 0.8659 0.8711 0.8727 0.8749 0.8757 0.9092 0.9127 0.9390 0.9427 0.9519 0.9648 0.9675 0.9691 0.9800 0.9815 1.0297 1.0508 1.0519 1.0535 1.0775 1.0783 1.0795 1.0887 1.1025 1.1280 1.1329 1.1334 1.1403 1.1954 1.2309 1.2410 1.2474 1.2816 1.2835 1.3003 1.3031 1.3062 1.3070 1.3105 1.3143 1.3169 1.3237 1.4137 1.4639 1.4675 1.4694 1.4858 1.5015 1.5033 1.5080 1.5283 1.5636 1.5779 1.6156 1.6180 1.6424 1.6514 1.6524 1.6543 1.6655 1.6720 1.6734 1.7073 1.7081 1.7274 1.7377 1.7390 1.7972 1.8038 1.8058 1.8200 1.8216 1.8254 1.8272 1.8316 1.8358 1.8370 1.8554 1.9277 1.9286 1.9366 1.9408 1.9472 1.9481 1.9528 1.9537 1.9781 1.9796 2.0270 2.2120 2.2143 2.5495 2.5597 2.5654 2.5978 2.6014 2.6172 2.6271 2.7127 3.1760 3.1887 3.1964 3.2056 3.2897 3.3389 3.3475 3.3678 3.3728 3.6802 3.6870 3.7039 3.8917 4.3242 5.0977 5.2443 5.2514 5.2620 5.2903 5.3197 5.5590 6.0399 6.5089 6.5530 6.6892 6.7874 6.8077 6.8980 6.9332 6.9435 6.9436 7.0869 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5848 -13.5020 -7.3258 -6.9942 -6.2503 -5.9031 -5.2974 -5.2191 -4.3497 -3.9945 -3.5120 -3.5084 -3.1780 -2.9556 -2.8874 -2.8748 -2.8683 -2.7441 -2.6233 -2.6143 -2.5734 -2.5317 -2.3306 -2.3170 -2.2718 -2.1916 -2.1612 -2.1135 -2.1078 -2.0036 -1.9822 -1.9734 -1.9610 -1.9224 -1.7806 -1.7300 -1.7101 -1.6881 -1.6774 -1.6510 -1.6366 -1.6296 -1.6177 -1.5234 -1.5001 -1.4370 -1.4023 -1.3983 -1.3966 -1.3915 -1.3813 -1.3569 -1.3415 -1.2993 -1.2924 -1.2826 -1.2517 -1.2376 -1.2181 -1.2040 -1.2001 -1.1899 -1.1351 -1.1229 -1.1104 -1.0316 -0.9500 -0.9426 -0.8755 -0.8710 -0.8357 -0.8245 -0.8208 -0.8193 -0.8095 -0.8062 -0.8009 -0.7946 -0.7481 -0.6522 -0.6396 -0.5977 -0.5945 -0.5674 -0.5579 -0.5406 -0.5196 -0.5150 -0.4580 -0.4472 -0.4217 -0.4205 -0.4177 -0.4118 -0.3910 -0.3835 -0.3654 -0.3498 -0.3126 -0.2781 -0.2724 -0.2053 -0.1658 -0.1622 -0.1440 -0.1412 -0.1371 -0.1302 -0.1175 -0.1138 -0.1036 -0.0964 -0.0563 -0.0498 -0.0210 -0.0005 0.0091 0.0323 0.0349 0.0566 0.0756 0.0848 0.0921 0.0961 0.0994 0.1039 0.1363 0.1476 0.1987 0.2092 0.2221 0.2257 0.2319 0.2428 0.2534 0.2569 0.2827 0.2891 0.3041 0.3937 0.4050 0.4205 0.4303 0.4465 0.4514 0.4569 0.4651 0.4679 0.4739 0.4943 0.5020 0.5072 0.5353 0.5399 0.6002 0.6605 0.6664 0.6818 0.6905 0.6946 0.7096 0.7123 0.7205 0.7228 0.7267 0.7359 0.7464 0.7709 0.8495 0.8668 0.8701 0.8722 0.9092 0.9155 0.9236 0.9355 0.9896 0.9953 0.9968 1.0097 1.0255 1.0427 1.0691 1.0871 1.0916 1.1126 1.1165 1.1339 1.1778 1.1899 1.2094 1.2175 1.2268 1.2383 1.2507 1.2512 1.2623 1.2756 1.2811 1.2896 1.3053 1.3200 1.3417 1.3472 1.3525 1.3614 1.3655 1.3711 1.3871 1.4425 1.4492 1.4616 1.4637 1.4745 1.4801 1.4834 1.4879 1.5184 1.5362 1.5375 1.5668 1.5673 1.5727 1.5766 1.6119 1.6328 1.6381 1.6438 1.6474 1.6506 1.6655 1.6706 1.6746 1.6849 1.6924 1.6971 1.7088 1.7264 1.7342 1.7485 1.7515 1.7586 1.7611 1.7669 1.7728 1.7932 1.7961 1.8267 1.8322 1.8391 1.8407 1.8551 1.8772 1.9298 1.9497 1.9566 1.9825 1.9900 2.0518 2.2278 2.2350 2.2754 2.2818 2.4286 2.4368 2.4777 2.5098 2.5192 2.6966 2.9063 3.4590 3.5077 3.6654 3.6935 3.7244 3.8059 4.0043 4.1372 4.6822 4.7622 4.9628 5.0363 5.0441 5.0717 5.2569 5.3131 5.4108 5.6208 5.7607 6.1356 6.2208 6.3928 6.6101 6.7905 6.8612 6.9362 6.9984 7.0657 7.2658 7.3075 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5847 -13.5028 -7.3270 -6.9944 -5.9462 -5.8412 -4.9828 -4.9136 -4.9067 -4.1005 -4.0848 -4.0392 -3.7256 -3.4078 -3.0878 -3.0018 -2.7480 -2.6059 -2.4112 -2.3517 -2.3410 -2.1088 -2.0869 -2.0855 -2.0781 -2.0333 -2.0020 -1.9779 -1.9470 -1.9417 -1.9157 -1.9033 -1.8678 -1.8307 -1.6944 -1.6898 -1.6690 -1.6586 -1.6263 -1.6255 -1.6062 -1.5489 -1.5418 -1.5309 -1.5212 -1.5161 -1.4975 -1.4834 -1.4569 -1.4553 -1.4410 -1.4271 -1.3942 -1.3911 -1.3878 -1.3824 -1.3406 -1.3114 -1.3054 -1.2863 -1.2302 -1.2293 -1.0970 -1.0959 -1.0665 -1.0614 -1.0392 -0.9772 -0.9685 -0.9314 -0.9210 -0.9126 -0.8640 -0.8484 -0.8457 -0.8173 -0.7870 -0.7768 -0.6597 -0.6421 -0.6283 -0.6249 -0.6218 -0.6156 -0.6002 -0.5623 -0.5408 -0.5215 -0.5197 -0.5168 -0.4875 -0.4535 -0.4337 -0.4333 -0.3337 -0.3027 -0.2998 -0.2435 -0.2186 -0.2157 -0.2023 -0.1689 -0.1622 -0.1562 -0.1356 -0.1306 -0.1234 -0.1056 -0.0917 -0.0684 -0.0659 -0.0599 -0.0587 -0.0552 0.0268 0.0322 0.0398 0.0515 0.0745 0.0834 0.0922 0.0967 0.1014 0.1171 0.1178 0.1427 0.1451 0.1486 0.1661 0.1812 0.2062 0.2147 0.2167 0.2312 0.2444 0.2619 0.2706 0.2757 0.2872 0.2988 0.3563 0.3935 0.4033 0.4118 0.4252 0.4448 0.4466 0.4759 0.4875 0.5028 0.5154 0.5164 0.5188 0.5230 0.5288 0.5496 0.5568 0.6102 0.6543 0.6701 0.7143 0.7204 0.7213 0.7411 0.7480 0.7546 0.7613 0.7634 0.7700 0.7780 0.7796 0.8196 0.8451 0.8598 0.8749 0.8900 0.9253 0.9387 0.9408 0.9446 0.9545 1.0205 1.0301 1.0381 1.0421 1.0518 1.0808 1.1106 1.1171 1.1213 1.1623 1.1661 1.1696 1.1713 1.1844 1.1876 1.1919 1.1944 1.2195 1.2377 1.2413 1.2820 1.2915 1.3423 1.3458 1.3532 1.3596 1.3658 1.3678 1.3981 1.4101 1.4196 1.4218 1.4248 1.4415 1.4524 1.4610 1.4710 1.4837 1.4912 1.5274 1.5520 1.5760 1.5888 1.6039 1.6087 1.6532 1.6748 1.6768 1.6926 1.7028 1.7127 1.7157 1.7174 1.7348 1.7433 1.7451 1.7494 1.7560 1.7634 1.7781 1.8014 1.8134 1.8174 1.8246 1.8305 1.8337 1.8360 1.8441 1.8479 1.8515 1.8560 1.8634 1.8683 1.8694 1.8990 1.9341 1.9422 1.9473 2.0031 2.4298 2.4997 2.5411 2.5428 2.6610 3.0021 3.2067 3.2249 3.6452 3.6539 3.8593 3.9667 3.9836 3.9875 4.2376 4.2662 4.3411 4.3583 4.3721 4.5247 4.5289 4.6028 5.3372 5.4376 5.5753 5.5883 5.5959 5.6246 5.7063 6.0101 6.0148 6.0397 6.2211 6.4744 6.5195 6.5579 6.6150 6.7398 6.8821 6.8977 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5847 -13.5027 -7.3251 -6.9964 -6.2488 -5.8892 -5.2989 -5.2221 -4.3541 -3.9982 -3.5098 -3.5076 -3.1926 -2.9359 -2.8855 -2.8744 -2.8698 -2.7514 -2.6231 -2.6144 -2.5738 -2.5222 -2.3308 -2.3169 -2.2696 -2.1916 -2.1678 -2.1140 -2.1090 -2.0037 -1.9837 -1.9735 -1.9602 -1.9164 -1.7783 -1.7308 -1.7100 -1.6880 -1.6780 -1.6502 -1.6408 -1.6301 -1.6182 -1.5226 -1.5046 -1.4386 -1.4021 -1.3996 -1.3956 -1.3897 -1.3798 -1.3570 -1.3420 -1.2989 -1.2910 -1.2828 -1.2512 -1.2394 -1.2184 -1.2067 -1.1993 -1.1904 -1.1368 -1.1227 -1.1103 -1.0318 -0.9507 -0.9416 -0.8753 -0.8713 -0.8348 -0.8260 -0.8207 -0.8176 -0.8090 -0.8078 -0.8029 -0.7953 -0.7486 -0.6505 -0.6399 -0.5976 -0.5907 -0.5679 -0.5581 -0.5403 -0.5180 -0.5155 -0.4590 -0.4489 -0.4225 -0.4197 -0.4177 -0.4114 -0.3906 -0.3843 -0.3668 -0.3495 -0.3140 -0.2785 -0.2727 -0.2061 -0.1685 -0.1619 -0.1425 -0.1401 -0.1373 -0.1294 -0.1146 -0.1112 -0.1056 -0.0988 -0.0615 -0.0465 -0.0170 -0.0017 0.0076 0.0321 0.0341 0.0634 0.0710 0.0850 0.0905 0.0956 0.0987 0.1039 0.1371 0.1472 0.1976 0.2095 0.2224 0.2262 0.2335 0.2429 0.2534 0.2572 0.2820 0.2894 0.3039 0.3927 0.4047 0.4212 0.4305 0.4481 0.4510 0.4548 0.4643 0.4686 0.4737 0.4930 0.5027 0.5064 0.5366 0.5409 0.5986 0.6606 0.6720 0.6816 0.6898 0.6949 0.7089 0.7135 0.7207 0.7233 0.7262 0.7350 0.7477 0.7663 0.8493 0.8647 0.8710 0.8721 0.9084 0.9139 0.9224 0.9407 0.9876 0.9955 0.9971 1.0097 1.0248 1.0433 1.0706 1.0899 1.0922 1.1079 1.1184 1.1327 1.1777 1.1898 1.2100 1.2189 1.2271 1.2370 1.2512 1.2529 1.2625 1.2752 1.2820 1.2891 1.2990 1.3198 1.3414 1.3472 1.3521 1.3611 1.3651 1.3720 1.3877 1.4418 1.4496 1.4589 1.4645 1.4749 1.4793 1.4822 1.4883 1.5198 1.5365 1.5428 1.5656 1.5672 1.5734 1.5760 1.6117 1.6334 1.6381 1.6434 1.6464 1.6508 1.6649 1.6695 1.6746 1.6853 1.6925 1.6978 1.7088 1.7251 1.7340 1.7487 1.7521 1.7584 1.7610 1.7666 1.7726 1.7900 1.7962 1.8275 1.8332 1.8388 1.8406 1.8553 1.8784 1.9297 1.9498 1.9569 1.9841 1.9899 2.0517 2.2270 2.2361 2.2759 2.2810 2.4253 2.4404 2.4653 2.5129 2.5275 2.6908 2.9104 3.4663 3.4972 3.6665 3.6888 3.7227 3.7934 3.9921 4.1480 4.6932 4.7490 4.9725 5.0362 5.0412 5.0736 5.1898 5.3288 5.4236 5.6010 5.7615 6.1352 6.1897 6.3759 6.6093 6.8199 6.8700 6.9159 6.9966 7.1331 7.2728 7.3065 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5847 -13.5027 -7.3269 -6.9944 -5.9421 -5.8459 -4.9860 -4.9100 -4.9077 -4.0920 -4.0867 -4.0408 -3.7312 -3.4126 -3.0665 -3.0032 -2.7751 -2.5982 -2.4084 -2.3526 -2.3367 -2.1089 -2.0868 -2.0858 -2.0781 -2.0305 -2.0031 -1.9802 -1.9465 -1.9415 -1.9170 -1.9008 -1.8677 -1.8307 -1.6951 -1.6896 -1.6670 -1.6604 -1.6260 -1.6250 -1.6064 -1.5503 -1.5385 -1.5317 -1.5208 -1.5173 -1.4979 -1.4833 -1.4557 -1.4546 -1.4410 -1.4304 -1.3943 -1.3912 -1.3880 -1.3823 -1.3404 -1.3109 -1.3060 -1.2863 -1.2307 -1.2283 -1.0977 -1.0950 -1.0665 -1.0614 -1.0392 -0.9754 -0.9695 -0.9323 -0.9185 -0.9138 -0.8656 -0.8471 -0.8455 -0.8171 -0.7845 -0.7780 -0.6611 -0.6438 -0.6250 -0.6230 -0.6211 -0.6170 -0.6016 -0.5643 -0.5396 -0.5237 -0.5195 -0.5166 -0.4897 -0.4538 -0.4338 -0.4335 -0.3322 -0.3032 -0.2996 -0.2440 -0.2202 -0.2158 -0.2009 -0.1678 -0.1635 -0.1552 -0.1359 -0.1307 -0.1238 -0.1077 -0.0897 -0.0682 -0.0665 -0.0610 -0.0576 -0.0541 0.0278 0.0315 0.0397 0.0538 0.0718 0.0858 0.0900 0.0981 0.1020 0.1138 0.1193 0.1422 0.1444 0.1489 0.1683 0.1805 0.2072 0.2139 0.2155 0.2315 0.2424 0.2657 0.2725 0.2765 0.2873 0.2993 0.3561 0.3916 0.4032 0.4119 0.4247 0.4458 0.4474 0.4769 0.4946 0.4999 0.5158 0.5161 0.5179 0.5228 0.5307 0.5488 0.5531 0.6070 0.6525 0.6690 0.7150 0.7198 0.7240 0.7393 0.7489 0.7552 0.7609 0.7648 0.7721 0.7767 0.7823 0.8198 0.8467 0.8581 0.8751 0.8891 0.9281 0.9389 0.9422 0.9436 0.9532 1.0209 1.0289 1.0384 1.0422 1.0496 1.0792 1.1103 1.1191 1.1207 1.1577 1.1650 1.1694 1.1709 1.1818 1.1913 1.1915 1.1947 1.2189 1.2363 1.2399 1.2829 1.2908 1.3444 1.3450 1.3588 1.3626 1.3637 1.3704 1.3984 1.4153 1.4206 1.4219 1.4254 1.4336 1.4526 1.4613 1.4704 1.4781 1.4900 1.5272 1.5513 1.5783 1.5892 1.6068 1.6094 1.6534 1.6748 1.6756 1.6888 1.7027 1.7133 1.7152 1.7178 1.7364 1.7433 1.7448 1.7496 1.7552 1.7628 1.7757 1.8007 1.8139 1.8178 1.8253 1.8314 1.8338 1.8346 1.8443 1.8486 1.8518 1.8559 1.8645 1.8676 1.8697 1.8990 1.9340 1.9394 1.9471 2.0027 2.4264 2.5034 2.5394 2.5434 2.6659 2.9894 3.2078 3.2222 3.6482 3.6520 3.8612 3.9695 3.9858 4.0219 4.2393 4.2586 4.3363 4.3675 4.3842 4.5149 4.5285 4.5450 5.3454 5.4886 5.5807 5.5866 5.5983 5.6241 5.7597 5.9874 6.0142 6.0453 6.1749 6.4235 6.5174 6.5300 6.6439 6.7524 6.8916 6.8994 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5755 -13.4981 -7.3194 -6.9933 -6.6482 -5.9372 -5.6501 -4.3302 -3.7761 -3.7708 -3.7685 -3.7609 -3.0669 -2.9894 -2.9872 -2.9788 -2.8699 -2.5661 -2.1678 -2.1657 -2.1489 -2.1482 -2.0444 -1.9912 -1.9895 -1.9861 -1.9814 -1.9795 -1.9603 -1.9372 -1.9338 -1.9187 -1.9184 -1.8783 -1.4584 -1.4390 -1.3067 -1.2791 -1.2494 -1.2460 -1.2454 -1.2280 -1.2280 -1.1288 -1.1284 -1.1250 -1.0763 -0.9396 -0.9369 -0.9341 -0.9280 -0.9055 -0.8590 -0.8585 -0.8422 -0.7819 -0.6378 -0.6240 -0.6228 -0.6056 -0.5381 -0.4980 -0.4119 -0.4089 -0.4065 -0.4023 -0.3217 -0.3186 -0.3118 -0.3085 -0.2969 -0.2942 -0.2917 -0.2858 -0.2812 -0.2739 -0.2370 -0.2287 -0.2214 -0.1886 -0.1703 -0.1692 -0.1678 -0.1531 -0.1016 -0.1013 -0.1011 -0.0999 0.0292 0.0308 0.0334 0.0507 0.0617 0.0640 0.0659 0.0684 0.0738 0.2348 0.2375 0.2638 0.2653 0.3155 0.3389 0.3430 0.3471 0.3958 0.4051 0.4204 0.4241 0.4485 0.4522 0.4543 0.4664 0.4700 0.5477 0.5550 0.5604 0.5648 0.5716 0.5748 0.6483 0.6718 0.6773 0.6782 0.6796 0.6826 0.6854 0.7368 0.7380 0.7487 0.7661 0.8659 0.8671 0.8822 0.8967 0.8984 0.9044 0.9070 0.9212 1.0087 1.0088 1.0934 1.1327 1.2077 1.2215 1.2423 1.2474 1.2526 1.2733 1.2740 1.2741 1.2751 1.2799 1.2873 1.3063 1.3109 1.3257 1.3387 1.3395 1.3545 1.3564 1.3685 1.4005 1.4346 1.4365 1.4393 1.4400 1.4536 1.4549 1.4689 1.5118 1.5130 1.5267 1.5544 1.5567 1.5617 1.5765 1.5801 1.5820 1.5863 1.6189 1.6363 1.6390 1.6396 1.6787 1.6813 1.6834 1.6960 1.6983 1.7191 1.7211 1.7291 1.7349 1.7646 1.7804 1.7813 1.7821 1.7887 1.8378 1.8454 1.8900 1.8952 1.8966 1.9137 1.9258 1.9886 2.0100 2.0111 2.0341 2.0436 2.0466 2.0484 2.0494 2.0530 2.0620 2.0655 2.0851 2.1260 2.1290 2.1356 2.1830 2.2163 2.2544 2.3302 2.3741 2.3766 2.3981 2.4257 2.4274 2.4304 2.4388 2.4486 2.4494 2.4563 2.4588 2.4668 2.4725 2.4802 2.4819 2.5088 2.5095 2.5613 2.5796 2.5816 2.5854 2.5889 2.5901 2.5948 2.6794 2.7084 2.7094 2.7103 2.7308 2.7341 2.7398 2.7411 2.7424 2.7553 2.8751 2.9087 2.9182 2.9484 3.0274 3.0508 3.1217 3.1346 3.1367 3.1627 3.3669 3.5964 3.6053 3.6072 3.6730 3.8349 3.8367 3.8410 3.8563 4.1120 4.1174 4.1336 4.2474 4.3578 5.1107 5.2717 5.2772 5.4982 5.5337 5.5671 5.7797 6.0373 6.5128 6.6391 6.7802 6.8714 6.8926 6.9901 7.0519 7.1104 7.1412 7.1412 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5754 -13.4983 -7.3216 -6.9886 -6.2993 -5.9063 -5.3427 -5.2632 -4.3832 -4.0209 -3.5039 -3.5011 -3.1687 -2.8878 -2.8099 -2.7945 -2.7937 -2.6598 -2.4959 -2.4053 -2.4004 -2.3603 -2.0111 -2.0070 -1.9842 -1.9606 -1.9324 -1.8393 -1.7945 -1.7461 -1.7396 -1.7324 -1.5862 -1.5684 -1.4166 -1.2989 -1.2913 -1.2788 -1.2753 -1.2560 -1.1709 -1.1410 -1.1372 -1.1323 -1.1155 -1.1083 -1.0662 -0.9408 -0.9303 -0.8806 -0.8722 -0.8548 -0.8423 -0.8395 -0.8302 -0.8230 -0.8203 -0.7744 -0.7700 -0.7518 -0.7369 -0.7306 -0.6679 -0.5691 -0.5588 -0.5372 -0.4406 -0.4179 -0.4125 -0.4035 -0.3833 -0.3473 -0.3410 -0.3234 -0.3077 -0.2973 -0.2909 -0.2886 -0.2558 -0.1846 -0.0753 -0.0561 -0.0508 -0.0250 -0.0193 -0.0159 -0.0007 0.0190 0.0586 0.0693 0.0707 0.0901 0.1041 0.1070 0.1142 0.1156 0.2050 0.2094 0.2352 0.2615 0.3647 0.3765 0.3871 0.3930 0.4018 0.4050 0.4252 0.4291 0.4459 0.4500 0.4584 0.4613 0.5056 0.5227 0.5485 0.5703 0.5754 0.5796 0.6223 0.6281 0.6611 0.6646 0.6668 0.6735 0.7089 0.7232 0.7288 0.7476 0.7506 0.7686 0.8469 0.8646 0.8691 0.8891 0.8987 0.9067 0.9153 0.9431 1.0101 1.0137 1.0179 1.0561 1.0610 1.0675 1.0754 1.0800 1.0993 1.1052 1.1141 1.1222 1.1321 1.1597 1.1703 1.1791 1.1924 1.2628 1.2702 1.2798 1.2858 1.2920 1.3100 1.3357 1.3395 1.3432 1.3490 1.3614 1.4292 1.4317 1.4454 1.4633 1.4770 1.4833 1.4987 1.5031 1.5358 1.5479 1.5797 1.6189 1.6322 1.6355 1.6429 1.6592 1.6800 1.7202 1.7317 1.7340 1.7545 1.7579 1.7731 1.7948 1.8028 1.8300 1.8534 1.8751 1.8842 1.9185 1.9254 1.9267 1.9359 1.9625 1.9854 1.9873 1.9990 2.0247 2.0288 2.0514 2.0534 2.0717 2.0952 2.1018 2.1168 2.1183 2.1244 2.1329 2.1364 2.1406 2.1531 2.1731 2.2198 2.2257 2.2684 2.2716 2.2776 2.2815 2.2944 2.3113 2.3188 2.3249 2.3329 2.3422 2.3473 2.3524 2.3636 2.3699 2.3840 2.4019 2.4342 2.4391 2.4506 2.4731 2.4883 2.4970 2.4990 2.5080 2.5125 2.5224 2.5292 2.5537 2.5547 2.5902 2.5952 2.5965 2.6183 2.6622 2.7116 2.7382 2.7439 2.7870 2.8360 2.8442 2.8565 2.8680 2.8713 2.9677 2.9814 2.9868 3.0361 3.0812 3.2005 3.3710 3.7301 3.7911 3.8954 4.0475 4.0557 4.0836 4.2723 4.5132 4.8950 4.9907 5.0422 5.2826 5.3652 5.3787 5.4195 5.5100 5.5603 5.7869 5.9743 6.2403 6.2779 6.3974 6.7970 6.8698 6.8979 7.0198 7.0914 7.1861 7.3441 7.4024 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5753 -13.4990 -7.3229 -6.9887 -5.9767 -5.8592 -5.0239 -4.9518 -4.9455 -4.1174 -4.1027 -4.0497 -3.7379 -3.3574 -3.0363 -2.9519 -2.6237 -2.4475 -2.2837 -2.1819 -2.1706 -1.7847 -1.7699 -1.7658 -1.7569 -1.7425 -1.7023 -1.6863 -1.6837 -1.6565 -1.6458 -1.6026 -1.5656 -1.5366 -1.2822 -1.2771 -1.2729 -1.2614 -1.2418 -1.2392 -1.1603 -1.1499 -1.1151 -1.0953 -1.0820 -1.0736 -1.0621 -1.0445 -1.0260 -1.0190 -1.0108 -0.9824 -0.9110 -0.9098 -0.8826 -0.8622 -0.8458 -0.8260 -0.8201 -0.7546 -0.7048 -0.7015 -0.6951 -0.6593 -0.6567 -0.6293 -0.5776 -0.5662 -0.5195 -0.5046 -0.3929 -0.3885 -0.3669 -0.3472 -0.3413 -0.3026 -0.2982 -0.2953 -0.2417 -0.2197 -0.1914 -0.1482 -0.1446 -0.1320 -0.0855 -0.0742 0.0026 0.0054 0.0626 0.0650 0.0933 0.0960 0.1435 0.1436 0.2218 0.2597 0.2900 0.2981 0.3012 0.3176 0.3284 0.3343 0.3551 0.3569 0.3779 0.4342 0.4436 0.4468 0.4513 0.4645 0.4738 0.4759 0.4779 0.4861 0.5259 0.5400 0.5815 0.6595 0.6751 0.6767 0.6985 0.7092 0.7266 0.7415 0.7495 0.7591 0.7600 0.7668 0.7864 0.7963 0.8462 0.8542 0.8741 0.8857 0.8949 0.9011 0.9121 0.9141 0.9160 0.9415 0.9531 1.0050 1.0357 1.0467 1.0533 1.0602 1.0704 1.0737 1.0821 1.0905 1.0941 1.1196 1.1253 1.1514 1.1752 1.1806 1.1839 1.2108 1.2912 1.3069 1.3389 1.3409 1.3637 1.3736 1.3827 1.3885 1.3924 1.3984 1.4203 1.4341 1.4361 1.4895 1.4948 1.5108 1.5151 1.5262 1.5503 1.5792 1.5866 1.5885 1.5910 1.6447 1.6503 1.6567 1.6621 1.6793 1.6824 1.7535 1.7902 1.7950 1.8001 1.8041 1.8190 1.8401 1.8432 1.8491 1.8591 1.8677 1.8737 1.8943 1.8997 1.9411 1.9645 1.9821 1.9840 2.0148 2.0224 2.0271 2.0605 2.0788 2.0809 2.0836 2.0926 2.0958 2.1166 2.1222 2.1319 2.1406 2.1636 2.1657 2.1879 2.2258 2.2290 2.2486 2.3001 2.3131 2.3305 2.3562 2.3781 2.4033 2.4086 2.4182 2.4290 2.4352 2.4441 2.4569 2.4605 2.4615 2.4653 2.4766 2.4984 2.5458 2.5479 2.5572 2.5673 2.5763 2.5852 2.5879 2.5946 2.6028 2.6059 2.6190 2.6262 2.6386 2.6429 2.6628 2.6696 2.7121 2.7219 2.7347 2.9485 2.9649 3.0804 3.0818 3.0888 3.3748 3.6486 3.6674 4.0975 4.1100 4.1522 4.2659 4.3635 4.3793 4.5300 4.5887 4.5967 4.6065 4.6185 4.7841 4.7917 4.8156 5.4186 5.5724 5.7512 5.8171 5.8359 5.8499 5.9074 6.1258 6.2776 6.2843 6.3203 6.5717 6.6437 6.7132 6.7503 6.7862 7.0639 7.0962 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5754 -13.4990 -7.3209 -6.9909 -6.2980 -5.8912 -5.3442 -5.2665 -4.3878 -4.0248 -3.5021 -3.4999 -3.1834 -2.8657 -2.8081 -2.7957 -2.7944 -2.6705 -2.4912 -2.4055 -2.3989 -2.3551 -2.0118 -2.0066 -1.9839 -1.9623 -1.9410 -1.8382 -1.7926 -1.7468 -1.7377 -1.7284 -1.5861 -1.5689 -1.4144 -1.3002 -1.2900 -1.2825 -1.2756 -1.2595 -1.1707 -1.1421 -1.1370 -1.1323 -1.1142 -1.1098 -1.0663 -0.9400 -0.9323 -0.8814 -0.8711 -0.8556 -0.8415 -0.8384 -0.8301 -0.8221 -0.8203 -0.7759 -0.7696 -0.7523 -0.7376 -0.7327 -0.6717 -0.5672 -0.5570 -0.5359 -0.4415 -0.4172 -0.4137 -0.4026 -0.3849 -0.3476 -0.3417 -0.3213 -0.3093 -0.2971 -0.2915 -0.2877 -0.2558 -0.1844 -0.0760 -0.0561 -0.0506 -0.0242 -0.0195 -0.0161 -0.0020 0.0191 0.0578 0.0695 0.0702 0.0903 0.1068 0.1080 0.1119 0.1154 0.2037 0.2102 0.2347 0.2607 0.3624 0.3767 0.3901 0.3915 0.4000 0.4058 0.4255 0.4291 0.4504 0.4535 0.4552 0.4590 0.5016 0.5261 0.5532 0.5698 0.5746 0.5766 0.6241 0.6279 0.6620 0.6646 0.6670 0.6738 0.7076 0.7241 0.7367 0.7392 0.7487 0.7690 0.8464 0.8645 0.8688 0.8901 0.8992 0.9076 0.9136 0.9431 1.0092 1.0149 1.0181 1.0489 1.0627 1.0677 1.0753 1.0806 1.1023 1.1068 1.1136 1.1195 1.1327 1.1599 1.1699 1.1829 1.1901 1.2648 1.2717 1.2816 1.2852 1.2895 1.3113 1.3352 1.3364 1.3410 1.3512 1.3616 1.4279 1.4356 1.4407 1.4632 1.4764 1.4835 1.4980 1.5064 1.5359 1.5471 1.5771 1.6184 1.6328 1.6372 1.6421 1.6577 1.6814 1.7145 1.7318 1.7364 1.7524 1.7590 1.7765 1.7956 1.8020 1.8313 1.8532 1.8765 1.8835 1.9121 1.9251 1.9269 1.9371 1.9619 1.9849 1.9878 1.9982 2.0266 2.0288 2.0503 2.0534 2.0687 2.0955 2.1002 2.1170 2.1198 2.1215 2.1312 2.1376 2.1408 2.1595 2.1740 2.2223 2.2265 2.2680 2.2703 2.2779 2.2818 2.2937 2.3108 2.3178 2.3234 2.3332 2.3394 2.3484 2.3575 2.3605 2.3692 2.3839 2.4027 2.4336 2.4400 2.4489 2.4736 2.4878 2.4968 2.4995 2.5076 2.5118 2.5220 2.5288 2.5545 2.5547 2.5902 2.5965 2.5979 2.6191 2.6621 2.7109 2.7380 2.7440 2.7865 2.8352 2.8447 2.8559 2.8660 2.8722 2.9631 2.9796 2.9875 3.0409 3.0846 3.1927 3.3753 3.7357 3.7813 3.8954 4.0269 4.0547 4.0921 4.2617 4.5194 4.9075 4.9767 5.0495 5.2827 5.3391 5.3730 5.3834 5.5201 5.5973 5.7400 5.9753 6.2376 6.2713 6.3787 6.7996 6.8760 6.9246 6.9930 7.1172 7.2417 7.3613 7.3889 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5753 -13.4990 -7.3228 -6.9887 -5.9732 -5.8632 -5.0273 -4.9488 -4.9457 -4.1092 -4.1042 -4.0513 -3.7435 -3.3626 -3.0140 -2.9537 -2.6542 -2.4386 -2.2773 -2.1826 -2.1665 -1.7861 -1.7709 -1.7652 -1.7568 -1.7454 -1.7021 -1.6862 -1.6813 -1.6576 -1.6444 -1.6011 -1.5657 -1.5366 -1.2814 -1.2782 -1.2727 -1.2613 -1.2424 -1.2380 -1.1596 -1.1517 -1.1164 -1.0937 -1.0810 -1.0736 -1.0626 -1.0445 -1.0252 -1.0208 -1.0104 -0.9829 -0.9111 -0.9096 -0.8836 -0.8625 -0.8455 -0.8257 -0.8199 -0.7550 -0.7050 -0.7023 -0.6956 -0.6610 -0.6568 -0.6285 -0.5734 -0.5631 -0.5182 -0.5080 -0.3950 -0.3899 -0.3665 -0.3459 -0.3432 -0.3005 -0.2985 -0.2918 -0.2419 -0.2185 -0.1900 -0.1467 -0.1446 -0.1352 -0.0863 -0.0807 0.0027 0.0043 0.0631 0.0641 0.0932 0.0965 0.1432 0.1437 0.2243 0.2592 0.2903 0.2956 0.3010 0.3191 0.3296 0.3345 0.3554 0.3570 0.3773 0.4333 0.4443 0.4485 0.4502 0.4646 0.4737 0.4750 0.4771 0.4874 0.5265 0.5387 0.5807 0.6605 0.6748 0.6773 0.6980 0.7111 0.7284 0.7393 0.7456 0.7578 0.7603 0.7679 0.7907 0.7983 0.8485 0.8541 0.8730 0.8853 0.8957 0.9063 0.9125 0.9149 0.9181 0.9375 0.9489 0.9943 1.0364 1.0474 1.0542 1.0591 1.0706 1.0761 1.0853 1.0915 1.0940 1.1264 1.1304 1.1441 1.1758 1.1813 1.1842 1.2103 1.2896 1.3074 1.3387 1.3406 1.3651 1.3752 1.3832 1.3890 1.3925 1.3968 1.4193 1.4342 1.4361 1.4835 1.4933 1.5122 1.5149 1.5267 1.5520 1.5819 1.5851 1.5884 1.5901 1.6439 1.6516 1.6547 1.6602 1.6790 1.6798 1.7460 1.7898 1.7976 1.7991 1.8038 1.8145 1.8423 1.8463 1.8492 1.8652 1.8674 1.8709 1.8957 1.8981 1.9426 1.9648 1.9805 1.9848 2.0203 2.0268 2.0324 2.0597 2.0756 2.0795 2.0841 2.0890 2.0944 2.1077 2.1296 2.1326 2.1407 2.1565 2.1689 2.1879 2.2265 2.2302 2.2481 2.3025 2.3142 2.3305 2.3547 2.3786 2.4039 2.4094 2.4177 2.4313 2.4340 2.4419 2.4572 2.4597 2.4613 2.4636 2.4766 2.4981 2.5469 2.5475 2.5581 2.5665 2.5763 2.5854 2.5881 2.5950 2.6042 2.6054 2.6184 2.6261 2.6377 2.6441 2.6583 2.6694 2.7122 2.7221 2.7328 2.9481 2.9691 3.0772 3.0815 3.0930 3.3648 3.6495 3.6647 4.0996 4.1085 4.1540 4.3049 4.3669 4.3787 4.5325 4.5839 4.5953 4.6093 4.6217 4.7417 4.7940 4.7992 5.4218 5.6249 5.7786 5.8250 5.8340 5.8500 5.9350 6.1153 6.2678 6.2824 6.2914 6.4791 6.6634 6.7208 6.7494 6.7753 7.0877 7.0892 the Fermi energy is 2.3923 ev ! total energy = -4875.93177943 Ry Harris-Foulkes estimate = -4875.93177943 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70636.95507866 Ry hartree contribution = 35856.72146409 Ry xc contribution = -2022.06867657 Ry ewald contribution = 31928.68223624 Ry Dispersion Correction = -2.25028134 Ry smearing contrib. (-TS) = -0.06144318 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell convergence has been achieved in 73 iterations negative rho (up, down): 6.268E-04 4.928E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00003102 0.00037227 0.00789252 atom 2 type 1 force = -0.00038122 -0.00006003 0.00778491 atom 3 type 1 force = -0.00006216 0.00004062 0.00606145 atom 4 type 1 force = 0.00004245 0.00000114 0.00743298 atom 5 type 1 force = 0.00199096 0.00003873 -0.01305937 atom 6 type 1 force = 0.00158538 -0.00015485 -0.01339751 atom 7 type 1 force = -0.00175138 0.00059476 0.00039835 atom 8 type 1 force = -0.00131344 -0.00018094 -0.00098725 atom 9 type 1 force = -0.00030822 0.00040287 -0.00211280 atom 10 type 1 force = 0.00100784 0.00151163 -0.00017722 atom 11 type 1 force = -0.00098028 -0.00110393 0.00119971 atom 12 type 1 force = 0.00099569 -0.00088844 0.00105786 atom 13 type 1 force = -0.00000878 -0.00033947 0.00784167 atom 14 type 1 force = 0.00024739 0.00000249 0.00780751 atom 15 type 1 force = -0.00001759 -0.00009442 0.00625486 atom 16 type 1 force = 0.00008099 0.00000196 0.00631342 atom 17 type 1 force = 0.00160817 -0.00070309 -0.01315463 atom 18 type 1 force = 0.00182170 -0.00082055 -0.01275054 atom 19 type 1 force = -0.00046317 0.00123124 0.00052370 atom 20 type 1 force = -0.00012496 0.00019837 -0.00193248 atom 21 type 1 force = 0.00015716 0.00118043 -0.00050820 atom 22 type 1 force = -0.00014112 -0.00144818 0.00071798 atom 23 type 1 force = -0.00290252 0.00029407 0.00105211 atom 24 type 1 force = -0.00166231 0.00148492 -0.00086796 atom 25 type 1 force = 0.00004124 -0.00028060 0.00783032 atom 26 type 1 force = 0.00043274 -0.00001272 0.00782070 atom 27 type 1 force = 0.00013024 0.00005414 0.00630885 atom 28 type 1 force = 0.00009013 0.00002079 0.00635836 atom 29 type 1 force = 0.00125865 -0.00084848 -0.01246503 atom 30 type 1 force = 0.00142574 0.00020389 -0.01304337 atom 31 type 1 force = -0.00047806 -0.00075045 -0.00207040 atom 32 type 1 force = -0.00039125 0.00169292 0.00035085 atom 33 type 1 force = -0.00138541 0.00190350 -0.00081122 atom 34 type 1 force = -0.00088530 -0.00012202 -0.00062353 atom 35 type 1 force = -0.00047803 0.00000895 0.00070593 atom 36 type 1 force = -0.00090288 0.00131055 -0.00100837 atom 37 type 1 force = 0.00003484 0.00026413 0.00776332 atom 38 type 1 force = -0.00022335 0.00001602 0.00786164 atom 39 type 1 force = 0.00008749 -0.00009110 0.00630658 atom 40 type 1 force = 0.00004735 -0.00001046 0.00639214 atom 41 type 1 force = 0.00107740 -0.00092096 -0.01310095 atom 42 type 1 force = 0.00095680 -0.00066671 -0.01259321 atom 43 type 1 force = 0.00035665 -0.00003527 -0.00027851 atom 44 type 1 force = 0.00045658 0.00126349 -0.00078450 atom 45 type 1 force = -0.00135874 0.00175477 0.00013277 atom 46 type 1 force = -0.00203914 -0.00120484 -0.00026232 atom 47 type 1 force = -0.00016023 0.00023510 -0.00021271 atom 48 type 1 force = 0.00004729 0.00104363 -0.00220210 atom 49 type 2 force = -0.00026996 -0.00007411 -0.00126996 atom 50 type 2 force = -0.00240098 -0.00367399 0.00014110 atom 51 type 3 force = -0.00015140 -0.00172718 -0.00120265 atom 52 type 3 force = 0.00210263 0.00133903 -0.00116758 atom 53 type 3 force = 0.00019680 -0.00076007 -0.00063196 atom 54 type 3 force = 0.00293059 -0.00149355 0.00236475 Total force = 0.011660 Total SCF correction = 0.000043 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.268E-04 4.928E-04 total stress (Ry/bohr**3) (kbar) P= -28.57 -0.00025366 -0.00000030 -0.00000704 -37.32 -0.04 -1.04 -0.00000030 -0.00025446 -0.00000319 -0.04 -37.43 -0.47 -0.00000704 -0.00000319 -0.00007446 -1.04 -0.47 -10.95 number of scf cycles = 57 number of bfgs steps = 56 energy old = -4875.9314371903 Ry energy new = -4875.9317794251 Ry CASE: energy _new < energy _old new trust radius = 0.0368455411 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.779230809 3.513047329 5.206866747 Ni 3.534208013 1.759223200 5.212119976 Ni 3.540729337 3.502451767 6.934549034 Ni 1.790653391 1.754879558 6.930810601 Ni 1.766235707 3.558281006 8.564014686 Ni 3.524264686 1.765671786 8.727721718 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.775876352 7.035736537 5.207924144 Ni 3.533843904 5.276832593 5.214606248 Ni 3.539654772 7.053030741 6.937488619 Ni 1.785247849 5.284744616 6.905259490 Ni 1.772099076 7.015791085 8.594111056 Ni 3.551207338 5.277369887 8.601760257 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.286283266 3.516046464 5.219016899 Ni 7.044486155 1.751026252 5.208011013 Ni 7.054342507 3.507355191 6.913777531 Ni 5.276176123 1.756291878 6.942560572 Ni 5.318727020 3.527721502 8.591532358 Ni 7.065305764 1.757534834 8.604001569 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.284593413 7.037590930 5.210988328 Ni 7.044888293 5.272361134 5.208430395 Ni 7.054764650 7.035198547 6.918142207 Ni 5.297974289 5.279310803 6.922731141 Ni 5.311157614 7.027746068 8.607992474 Ni 7.052975029 5.272831877 8.603716059 N 3.454633208 1.795581247 10.744004086 N 2.376883666 2.589947095 11.326798831 H 4.336425482 2.212684130 11.057076458 H 3.429060599 0.812756513 11.052736709 H 2.197832362 2.255330994 12.278426616 H 1.541101793 2.363213288 10.765529649 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001042 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001040 negative rho (up, down): 6.337E-04 5.024E-04 total cpu time spent up to now is 3516.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.700E-04 5.205E-04 total cpu time spent up to now is 3538.5 secs total energy = -4875.93193325 Ry Harris-Foulkes estimate = -4875.93203459 Ry estimated scf accuracy < 0.00050436 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 negative rho (up, down): 6.653E-04 5.142E-04 total cpu time spent up to now is 3546.5 secs total energy = -4875.93138685 Ry Harris-Foulkes estimate = -4875.93250139 Ry estimated scf accuracy < 0.09083617 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.3 negative rho (up, down): 6.650E-04 5.145E-04 total cpu time spent up to now is 3553.9 secs total energy = -4875.93177461 Ry Harris-Foulkes estimate = -4875.93222254 Ry estimated scf accuracy < 0.03215659 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.4 negative rho (up, down): 6.641E-04 5.148E-04 total cpu time spent up to now is 3561.3 secs total energy = -4875.93197944 Ry Harris-Foulkes estimate = -4875.93201710 Ry estimated scf accuracy < 0.00055182 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.0 negative rho (up, down): 6.594E-04 5.117E-04 total cpu time spent up to now is 3568.5 secs total energy = -4875.93195208 Ry Harris-Foulkes estimate = -4875.93204312 Ry estimated scf accuracy < 0.00314661 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.0 negative rho (up, down): 6.383E-04 4.962E-04 total cpu time spent up to now is 3575.6 secs total energy = -4875.93196683 Ry Harris-Foulkes estimate = -4875.93204775 Ry estimated scf accuracy < 0.00241079 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 negative rho (up, down): 6.351E-04 4.946E-04 total cpu time spent up to now is 3583.4 secs total energy = -4875.93200012 Ry Harris-Foulkes estimate = -4875.93202730 Ry estimated scf accuracy < 0.00047362 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.59E-08, avg # of iterations = 1.0 negative rho (up, down): 6.334E-04 4.936E-04 total cpu time spent up to now is 3590.5 secs total energy = -4875.93201427 Ry Harris-Foulkes estimate = -4875.93201736 Ry estimated scf accuracy < 0.00005076 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.934E-04 total cpu time spent up to now is 3597.6 secs total energy = -4875.93201709 Ry Harris-Foulkes estimate = -4875.93201967 Ry estimated scf accuracy < 0.00008535 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.0 negative rho (up, down): 6.295E-04 4.922E-04 total cpu time spent up to now is 3605.4 secs total energy = -4875.93201616 Ry Harris-Foulkes estimate = -4875.93202245 Ry estimated scf accuracy < 0.00007651 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.0 negative rho (up, down): 6.281E-04 4.920E-04 total cpu time spent up to now is 3612.6 secs total energy = -4875.93201952 Ry Harris-Foulkes estimate = -4875.93202021 Ry estimated scf accuracy < 0.00001527 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.277E-04 4.918E-04 total cpu time spent up to now is 3619.7 secs total energy = -4875.93201785 Ry Harris-Foulkes estimate = -4875.93202170 Ry estimated scf accuracy < 0.00009306 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.922E-04 total cpu time spent up to now is 3626.9 secs total energy = -4875.93201084 Ry Harris-Foulkes estimate = -4875.93203034 Ry estimated scf accuracy < 0.00240320 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.260E-04 4.923E-04 total cpu time spent up to now is 3633.9 secs total energy = -4875.93202050 Ry Harris-Foulkes estimate = -4875.93202140 Ry estimated scf accuracy < 0.00001820 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.259E-04 4.921E-04 total cpu time spent up to now is 3641.0 secs total energy = -4875.93202057 Ry Harris-Foulkes estimate = -4875.93202150 Ry estimated scf accuracy < 0.00003125 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.259E-04 4.919E-04 total cpu time spent up to now is 3648.0 secs total energy = -4875.93202072 Ry Harris-Foulkes estimate = -4875.93202143 Ry estimated scf accuracy < 0.00002013 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.256E-04 4.920E-04 total cpu time spent up to now is 3655.1 secs total energy = -4875.93202095 Ry Harris-Foulkes estimate = -4875.93202123 Ry estimated scf accuracy < 0.00000381 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.71E-10, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.921E-04 total cpu time spent up to now is 3662.3 secs total energy = -4875.93202092 Ry Harris-Foulkes estimate = -4875.93202136 Ry estimated scf accuracy < 0.00000834 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.71E-10, avg # of iterations = 1.0 negative rho (up, down): 6.256E-04 4.919E-04 total cpu time spent up to now is 3669.4 secs total energy = -4875.93202111 Ry Harris-Foulkes estimate = -4875.93202118 Ry estimated scf accuracy < 0.00000060 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.921E-04 total cpu time spent up to now is 3676.6 secs total energy = -4875.93202112 Ry Harris-Foulkes estimate = -4875.93202118 Ry estimated scf accuracy < 0.00000134 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.0 negative rho (up, down): 6.253E-04 4.921E-04 total cpu time spent up to now is 3684.3 secs total energy = -4875.93202115 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.921E-04 total cpu time spent up to now is 3691.4 secs total energy = -4875.93202116 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.920E-04 total cpu time spent up to now is 3698.5 secs total energy = -4875.93202113 Ry Harris-Foulkes estimate = -4875.93202119 Ry estimated scf accuracy < 0.00000426 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.920E-04 total cpu time spent up to now is 3705.7 secs total energy = -4875.93202114 Ry Harris-Foulkes estimate = -4875.93202119 Ry estimated scf accuracy < 0.00000400 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.920E-04 total cpu time spent up to now is 3712.9 secs total energy = -4875.93202116 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.920E-04 total cpu time spent up to now is 3720.0 secs total energy = -4875.93202116 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.919E-04 total cpu time spent up to now is 3727.1 secs total energy = -4875.93202116 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.919E-04 total cpu time spent up to now is 3734.2 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.919E-04 total cpu time spent up to now is 3741.3 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.919E-04 total cpu time spent up to now is 3748.4 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.919E-04 total cpu time spent up to now is 3755.6 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.919E-04 total cpu time spent up to now is 3762.7 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.919E-04 total cpu time spent up to now is 3769.8 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.919E-04 total cpu time spent up to now is 3776.9 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.919E-04 total cpu time spent up to now is 3784.1 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.50E-12, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.919E-04 total cpu time spent up to now is 3791.2 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.919E-04 total cpu time spent up to now is 3798.3 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3805.5 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.78E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3812.5 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 7.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.78E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3819.7 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.78E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3826.9 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3834.1 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 4.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3841.3 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3848.3 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3855.5 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 9.6E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3862.7 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3869.8 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3877.0 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 5.8E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3884.3 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 total cpu time spent up to now is 3891.4 secs total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-13, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.918E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7300 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6628 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6654 constr: 0.0000 atom: 5 charge: 7.6868 magn: 0.6263 constr: 0.0000 atom: 6 charge: 7.6870 magn: 0.6306 constr: 0.0000 atom: 7 charge: 7.6913 magn: 0.6187 constr: 0.0000 atom: 8 charge: 7.6920 magn: 0.6321 constr: 0.0000 atom: 9 charge: 7.6876 magn: 0.6479 constr: 0.0000 atom: 10 charge: 7.6870 magn: 0.6483 constr: 0.0000 atom: 11 charge: 7.6760 magn: 0.7081 constr: 0.0000 atom: 12 charge: 7.6662 magn: 0.5948 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7311 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6619 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6554 constr: 0.0000 atom: 17 charge: 7.6869 magn: 0.6290 constr: 0.0000 atom: 18 charge: 7.6869 magn: 0.6183 constr: 0.0000 atom: 19 charge: 7.6920 magn: 0.6197 constr: 0.0000 atom: 20 charge: 7.6910 magn: 0.6320 constr: 0.0000 atom: 21 charge: 7.6870 magn: 0.6483 constr: 0.0000 atom: 22 charge: 7.6908 magn: 0.6448 constr: 0.0000 atom: 23 charge: 7.6798 magn: 0.7115 constr: 0.0000 atom: 24 charge: 7.6804 magn: 0.7081 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7329 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6557 constr: 0.0000 atom: 29 charge: 7.6866 magn: 0.6205 constr: 0.0000 atom: 30 charge: 7.6868 magn: 0.6323 constr: 0.0000 atom: 31 charge: 7.6916 magn: 0.6191 constr: 0.0000 atom: 32 charge: 7.6906 magn: 0.6334 constr: 0.0000 atom: 33 charge: 7.6883 magn: 0.6480 constr: 0.0000 atom: 34 charge: 7.6871 magn: 0.6457 constr: 0.0000 atom: 35 charge: 7.6862 magn: 0.7109 constr: 0.0000 atom: 36 charge: 7.6802 magn: 0.6914 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7324 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7318 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6611 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6539 constr: 0.0000 atom: 41 charge: 7.6871 magn: 0.6217 constr: 0.0000 atom: 42 charge: 7.6867 magn: 0.6204 constr: 0.0000 atom: 43 charge: 7.6928 magn: 0.6208 constr: 0.0000 atom: 44 charge: 7.6917 magn: 0.6329 constr: 0.0000 atom: 45 charge: 7.6882 magn: 0.6481 constr: 0.0000 atom: 46 charge: 7.6880 magn: 0.6495 constr: 0.0000 atom: 47 charge: 7.6814 magn: 0.7167 constr: 0.0000 atom: 48 charge: 7.6767 magn: 0.7188 constr: 0.0000 atom: 49 charge: 1.2032 magn: 0.0064 constr: 0.0000 atom: 50 charge: 1.1983 magn: -0.0014 constr: 0.0000 atom: 51 charge: 0.2844 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5290 magn: -0.0001 constr: 0.0000 atom: 53 charge: 0.3031 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.5643 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 3898.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.6010 -13.5466 -7.3346 -7.0108 -6.5970 -5.9319 -5.6084 -4.2975 -3.7703 -3.7599 -3.7580 -3.7492 -3.1074 -3.0091 -3.0060 -2.9979 -2.9172 -2.6821 -2.5051 -2.4991 -2.4931 -2.4926 -2.3203 -2.2884 -2.2863 -2.2353 -2.2349 -2.2274 -2.1854 -2.1849 -2.0995 -2.0986 -2.0933 -2.0233 -1.8461 -1.8345 -1.8252 -1.7901 -1.7898 -1.6117 -1.5660 -1.5604 -1.5603 -1.4938 -1.4418 -1.4409 -1.4363 -1.4232 -1.4225 -1.4081 -1.3036 -1.3024 -1.2946 -1.2899 -1.2738 -1.2670 -1.0981 -1.0043 -1.0035 -1.0002 -0.9983 -0.9974 -0.9911 -0.9899 -0.9885 -0.8590 -0.8574 -0.8567 -0.8505 -0.8484 -0.8473 -0.8378 -0.8360 -0.8314 -0.8265 -0.7734 -0.7723 -0.7686 -0.7667 -0.7511 -0.7481 -0.7462 -0.7183 -0.6516 -0.6513 -0.6501 -0.6474 -0.6339 -0.5698 -0.4777 -0.4761 -0.4736 -0.4503 -0.4192 -0.4170 -0.4134 -0.4108 -0.2869 -0.2828 -0.2801 -0.2755 -0.2552 -0.2243 -0.2194 -0.2092 -0.1976 -0.1395 -0.1272 -0.1244 -0.1212 -0.1178 -0.1163 -0.1128 -0.1112 -0.0519 -0.0460 -0.0420 -0.0318 -0.0176 -0.0016 0.0034 0.0121 0.0151 0.0924 0.1023 0.1125 0.1129 0.1161 0.1202 0.1385 0.1571 0.2577 0.2582 0.2605 0.2852 0.2994 0.3001 0.4473 0.4509 0.4611 0.4725 0.4824 0.5350 0.5596 0.5602 0.5604 0.5605 0.5840 0.5873 0.6166 0.6235 0.6299 0.6343 0.6399 0.6533 0.6536 0.6632 0.6778 0.7324 0.7339 0.7518 0.7783 0.7824 0.7873 0.8133 0.8363 0.8388 0.8395 0.8480 0.8669 0.8726 0.8735 0.8756 0.8768 0.9104 0.9139 0.9400 0.9435 0.9541 0.9656 0.9675 0.9689 0.9815 0.9829 1.0302 1.0527 1.0542 1.0546 1.0784 1.0792 1.0815 1.0898 1.1031 1.1293 1.1342 1.1350 1.1416 1.1967 1.2320 1.2425 1.2490 1.2833 1.2857 1.3020 1.3048 1.3083 1.3090 1.3124 1.3158 1.3177 1.3251 1.4140 1.4649 1.4685 1.4697 1.4862 1.5028 1.5046 1.5095 1.5289 1.5658 1.5794 1.6170 1.6189 1.6442 1.6529 1.6540 1.6553 1.6670 1.6726 1.6744 1.7088 1.7093 1.7288 1.7388 1.7400 1.7987 1.8049 1.8070 1.8213 1.8230 1.8271 1.8286 1.8329 1.8365 1.8380 1.8568 1.9291 1.9295 1.9377 1.9427 1.9481 1.9488 1.9544 1.9555 1.9794 1.9802 2.0285 2.2133 2.2156 2.5512 2.5605 2.5665 2.6001 2.6047 2.6169 2.6278 2.7130 3.1775 3.1907 3.1965 3.2069 3.2926 3.3398 3.3485 3.3693 3.3740 3.6822 3.6898 3.7052 3.8931 4.3258 5.1002 5.2449 5.2533 5.2631 5.2915 5.3206 5.5611 6.0397 6.5073 6.5524 6.6907 6.7879 6.8101 6.8996 6.9359 6.9448 6.9449 7.0867 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.6010 -13.5467 -7.3367 -7.0070 -6.2489 -5.9067 -5.2961 -5.2178 -4.3485 -3.9946 -3.5113 -3.5063 -3.1795 -2.9599 -2.8852 -2.8733 -2.8668 -2.7489 -2.6222 -2.6131 -2.5734 -2.5322 -2.3292 -2.3156 -2.2705 -2.1905 -2.1609 -2.1120 -2.1062 -2.0026 -1.9810 -1.9725 -1.9596 -1.9216 -1.7795 -1.7285 -1.7087 -1.6865 -1.6758 -1.6501 -1.6353 -1.6283 -1.6164 -1.5234 -1.4995 -1.4359 -1.4016 -1.3966 -1.3946 -1.3906 -1.3805 -1.3558 -1.3400 -1.2983 -1.2918 -1.2812 -1.2494 -1.2372 -1.2175 -1.2036 -1.1993 -1.1892 -1.1348 -1.1214 -1.1093 -1.0319 -0.9499 -0.9425 -0.8755 -0.8711 -0.8341 -0.8226 -0.8195 -0.8183 -0.8086 -0.8052 -0.8003 -0.7941 -0.7479 -0.6598 -0.6378 -0.5986 -0.5960 -0.5737 -0.5599 -0.5396 -0.5175 -0.5137 -0.4571 -0.4472 -0.4210 -0.4182 -0.4158 -0.4116 -0.3902 -0.3837 -0.3643 -0.3492 -0.3128 -0.2767 -0.2708 -0.2049 -0.1638 -0.1599 -0.1424 -0.1403 -0.1361 -0.1293 -0.1154 -0.1124 -0.1033 -0.0959 -0.0559 -0.0481 -0.0197 0.0014 0.0102 0.0335 0.0361 0.0589 0.0767 0.0863 0.0928 0.0969 0.1009 0.1053 0.1375 0.1489 0.1992 0.2104 0.2235 0.2267 0.2327 0.2440 0.2548 0.2584 0.2841 0.2902 0.3047 0.3952 0.4054 0.4222 0.4316 0.4482 0.4521 0.4582 0.4670 0.4685 0.4738 0.4950 0.5030 0.5075 0.5366 0.5407 0.6021 0.6619 0.6678 0.6829 0.6909 0.6947 0.7112 0.7130 0.7216 0.7226 0.7267 0.7360 0.7469 0.7722 0.8509 0.8678 0.8711 0.8729 0.9099 0.9176 0.9240 0.9355 0.9905 0.9964 0.9976 1.0110 1.0275 1.0443 1.0694 1.0877 1.0926 1.1137 1.1170 1.1340 1.1791 1.1916 1.2112 1.2188 1.2276 1.2391 1.2519 1.2530 1.2646 1.2773 1.2826 1.2902 1.3065 1.3206 1.3432 1.3487 1.3538 1.3618 1.3667 1.3729 1.3878 1.4440 1.4502 1.4623 1.4654 1.4755 1.4806 1.4846 1.4890 1.5193 1.5379 1.5390 1.5683 1.5686 1.5743 1.5779 1.6136 1.6340 1.6396 1.6454 1.6484 1.6518 1.6669 1.6712 1.6757 1.6858 1.6935 1.6985 1.7100 1.7278 1.7354 1.7501 1.7531 1.7598 1.7623 1.7675 1.7741 1.7945 1.7970 1.8288 1.8336 1.8404 1.8416 1.8566 1.8779 1.9306 1.9511 1.9581 1.9842 1.9910 2.0528 2.2291 2.2362 2.2767 2.2829 2.4301 2.4374 2.4791 2.5112 2.5202 2.6985 2.9076 3.4606 3.5091 3.6673 3.6952 3.7256 3.8071 4.0068 4.1381 4.6842 4.7633 4.9637 5.0378 5.0449 5.0728 5.2581 5.3154 5.4127 5.6231 5.7632 6.1365 6.2202 6.3918 6.6113 6.7947 6.8599 6.9360 7.0002 7.0668 7.2663 7.3084 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.6009 -13.5475 -7.3379 -7.0073 -5.9471 -5.8427 -4.9814 -4.9126 -4.9050 -4.1000 -4.0829 -4.0377 -3.7257 -3.4068 -3.0916 -3.0009 -2.7531 -2.6096 -2.4113 -2.3498 -2.3402 -2.1069 -2.0855 -2.0839 -2.0767 -2.0322 -2.0005 -1.9778 -1.9454 -1.9403 -1.9138 -1.9029 -1.8668 -1.8297 -1.6933 -1.6880 -1.6678 -1.6568 -1.6254 -1.6241 -1.6047 -1.5494 -1.5413 -1.5296 -1.5194 -1.5143 -1.4954 -1.4815 -1.4555 -1.4543 -1.4397 -1.4264 -1.3932 -1.3900 -1.3871 -1.3811 -1.3399 -1.3097 -1.3039 -1.2850 -1.2290 -1.2284 -1.0957 -1.0949 -1.0650 -1.0615 -1.0384 -0.9757 -0.9676 -0.9317 -0.9205 -0.9124 -0.8656 -0.8481 -0.8451 -0.8165 -0.7866 -0.7764 -0.6680 -0.6423 -0.6276 -0.6243 -0.6213 -0.6156 -0.5998 -0.5665 -0.5404 -0.5202 -0.5179 -0.5151 -0.4966 -0.4522 -0.4326 -0.4320 -0.3334 -0.3018 -0.2984 -0.2424 -0.2168 -0.2139 -0.2009 -0.1679 -0.1613 -0.1554 -0.1347 -0.1302 -0.1227 -0.1041 -0.0903 -0.0674 -0.0642 -0.0591 -0.0569 -0.0549 0.0289 0.0328 0.0405 0.0539 0.0758 0.0859 0.0933 0.0982 0.1018 0.1176 0.1195 0.1436 0.1466 0.1500 0.1665 0.1826 0.2071 0.2160 0.2175 0.2319 0.2451 0.2647 0.2716 0.2770 0.2885 0.3005 0.3574 0.3947 0.4042 0.4126 0.4272 0.4458 0.4477 0.4769 0.4888 0.5054 0.5167 0.5176 0.5200 0.5242 0.5293 0.5508 0.5571 0.6105 0.6554 0.6724 0.7131 0.7214 0.7224 0.7409 0.7491 0.7557 0.7627 0.7648 0.7713 0.7783 0.7808 0.8195 0.8462 0.8618 0.8760 0.8924 0.9262 0.9401 0.9419 0.9452 0.9550 1.0217 1.0320 1.0404 1.0423 1.0522 1.0819 1.1108 1.1187 1.1219 1.1637 1.1680 1.1709 1.1728 1.1854 1.1877 1.1927 1.1958 1.2212 1.2380 1.2415 1.2836 1.2917 1.3440 1.3470 1.3554 1.3605 1.3666 1.3679 1.3996 1.4110 1.4214 1.4234 1.4257 1.4425 1.4537 1.4630 1.4722 1.4862 1.4914 1.5285 1.5526 1.5776 1.5907 1.6051 1.6099 1.6545 1.6762 1.6778 1.6941 1.7037 1.7136 1.7166 1.7186 1.7359 1.7445 1.7462 1.7508 1.7575 1.7643 1.7795 1.8025 1.8152 1.8189 1.8260 1.8315 1.8352 1.8367 1.8452 1.8497 1.8523 1.8570 1.8650 1.8687 1.8705 1.9004 1.9354 1.9431 1.9485 2.0049 2.4312 2.5012 2.5423 2.5441 2.6627 3.0040 3.2081 3.2258 3.6468 3.6549 3.8611 3.9685 3.9855 3.9887 4.2384 4.2668 4.3431 4.3609 4.3728 4.5260 4.5293 4.6048 5.3388 5.4390 5.5769 5.5886 5.5977 5.6270 5.7076 6.0117 6.0165 6.0438 6.2203 6.4754 6.5208 6.5590 6.6155 6.7392 6.8841 6.8972 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.6010 -13.5474 -7.3359 -7.0092 -6.2474 -5.8930 -5.2978 -5.2207 -4.3529 -3.9982 -3.5095 -3.5051 -3.1943 -2.9396 -2.8838 -2.8727 -2.8679 -2.7562 -2.6221 -2.6131 -2.5736 -2.5233 -2.3292 -2.3159 -2.2683 -2.1902 -2.1674 -2.1122 -2.1079 -2.0027 -1.9823 -1.9725 -1.9592 -1.9158 -1.7771 -1.7292 -1.7088 -1.6863 -1.6762 -1.6492 -1.6398 -1.6287 -1.6169 -1.5228 -1.5037 -1.4372 -1.4012 -1.3976 -1.3940 -1.3891 -1.3791 -1.3557 -1.3405 -1.2981 -1.2906 -1.2814 -1.2495 -1.2384 -1.2176 -1.2058 -1.1990 -1.1897 -1.1365 -1.1215 -1.1091 -1.0321 -0.9505 -0.9416 -0.8753 -0.8714 -0.8325 -0.8241 -0.8198 -0.8161 -0.8087 -0.8070 -0.8025 -0.7943 -0.7486 -0.6576 -0.6377 -0.5978 -0.5913 -0.5762 -0.5601 -0.5394 -0.5170 -0.5135 -0.4577 -0.4488 -0.4209 -0.4180 -0.4161 -0.4114 -0.3903 -0.3843 -0.3651 -0.3495 -0.3140 -0.2770 -0.2710 -0.2055 -0.1663 -0.1592 -0.1415 -0.1385 -0.1365 -0.1285 -0.1134 -0.1100 -0.1051 -0.0984 -0.0605 -0.0464 -0.0155 0.0001 0.0091 0.0336 0.0355 0.0642 0.0734 0.0861 0.0921 0.0968 0.1001 0.1049 0.1383 0.1479 0.1984 0.2108 0.2236 0.2272 0.2342 0.2441 0.2550 0.2585 0.2837 0.2905 0.3045 0.3945 0.4053 0.4227 0.4319 0.4499 0.4517 0.4560 0.4658 0.4701 0.4739 0.4939 0.5040 0.5065 0.5380 0.5416 0.6004 0.6624 0.6725 0.6828 0.6898 0.6952 0.7101 0.7141 0.7211 0.7234 0.7268 0.7352 0.7480 0.7681 0.8505 0.8660 0.8718 0.8730 0.9098 0.9154 0.9233 0.9403 0.9888 0.9965 0.9976 1.0110 1.0270 1.0449 1.0707 1.0908 1.0925 1.1094 1.1185 1.1331 1.1791 1.1918 1.2115 1.2199 1.2282 1.2380 1.2527 1.2544 1.2644 1.2767 1.2834 1.2898 1.3008 1.3205 1.3428 1.3487 1.3535 1.3617 1.3662 1.3736 1.3883 1.4431 1.4506 1.4595 1.4662 1.4757 1.4802 1.4834 1.4893 1.5204 1.5382 1.5439 1.5673 1.5685 1.5748 1.5775 1.6135 1.6348 1.6396 1.6449 1.6475 1.6521 1.6661 1.6699 1.6760 1.6862 1.6936 1.6992 1.7102 1.7264 1.7354 1.7503 1.7535 1.7594 1.7620 1.7674 1.7740 1.7912 1.7970 1.8296 1.8347 1.8402 1.8418 1.8566 1.8788 1.9308 1.9512 1.9581 1.9857 1.9910 2.0527 2.2285 2.2372 2.2770 2.2822 2.4269 2.4408 2.4668 2.5141 2.5288 2.6930 2.9116 3.4689 3.4980 3.6694 3.6901 3.7241 3.7947 3.9945 4.1487 4.6957 4.7495 4.9737 5.0373 5.0426 5.0744 5.1918 5.3309 5.4250 5.6030 5.7632 6.1362 6.1905 6.3756 6.6084 6.8204 6.8718 6.9170 6.9987 7.1354 7.2739 7.3078 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.6009 -13.5474 -7.3377 -7.0072 -5.9430 -5.8474 -4.9846 -4.9090 -4.9059 -4.0909 -4.0854 -4.0394 -3.7314 -3.4117 -3.0703 -3.0021 -2.7806 -2.6014 -2.4084 -2.3506 -2.3363 -2.1071 -2.0853 -2.0841 -2.0767 -2.0295 -2.0021 -1.9798 -1.9451 -1.9402 -1.9152 -1.9001 -1.8668 -1.8297 -1.6939 -1.6880 -1.6661 -1.6580 -1.6250 -1.6238 -1.6048 -1.5505 -1.5381 -1.5299 -1.5193 -1.5155 -1.4968 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0.9547 1.0217 1.0311 1.0397 1.0431 1.0505 1.0804 1.1108 1.1198 1.1212 1.1593 1.1667 1.1713 1.1728 1.1826 1.1918 1.1923 1.1964 1.2200 1.2366 1.2409 1.2844 1.2914 1.3459 1.3468 1.3591 1.3632 1.3648 1.3711 1.4001 1.4165 1.4223 1.4233 1.4264 1.4350 1.4539 1.4627 1.4716 1.4794 1.4911 1.5284 1.5520 1.5797 1.5908 1.6079 1.6104 1.6548 1.6761 1.6771 1.6902 1.7039 1.7147 1.7159 1.7188 1.7376 1.7444 1.7464 1.7513 1.7564 1.7640 1.7770 1.8019 1.8157 1.8192 1.8267 1.8322 1.8351 1.8360 1.8452 1.8498 1.8530 1.8571 1.8654 1.8680 1.8708 1.9004 1.9353 1.9413 1.9483 2.0041 2.4283 2.5043 2.5406 2.5449 2.6673 2.9918 3.2094 3.2232 3.6497 3.6530 3.8627 3.9709 3.9870 4.0238 4.2408 4.2591 4.3380 4.3690 4.3847 4.5167 4.5296 4.5465 5.3473 5.4906 5.5812 5.5878 5.6011 5.6259 5.7615 5.9887 6.0158 6.0472 6.1768 6.4225 6.5184 6.5313 6.6453 6.7516 6.8921 6.8998 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5918 -13.5428 -7.3303 -7.0060 -6.6469 -5.9399 -5.6499 -4.3303 -3.7765 -3.7689 -3.7668 -3.7584 -3.0708 -2.9881 -2.9849 -2.9771 -2.8704 -2.5760 -2.1652 -2.1632 -2.1476 -2.1471 -2.0431 -1.9909 -1.9891 -1.9860 -1.9794 -1.9778 -1.9592 -1.9367 -1.9319 -1.9175 -1.9171 -1.8793 -1.4575 -1.4373 -1.3084 -1.2775 -1.2488 -1.2445 -1.2441 -1.2267 -1.2267 -1.1279 -1.1269 -1.1229 -1.0758 -0.9369 -0.9354 -0.9330 -0.9271 -0.9054 -0.8579 -0.8571 -0.8442 -0.7809 -0.6452 -0.6222 -0.6215 -0.6049 -0.5541 -0.4991 -0.4106 -0.4074 -0.4054 -0.3991 -0.3199 -0.3168 -0.3100 -0.3075 -0.2967 -0.2935 -0.2921 -0.2832 -0.2788 -0.2707 -0.2354 -0.2294 -0.2220 -0.1883 -0.1699 -0.1684 -0.1670 -0.1531 -0.1004 -0.1001 -0.0999 -0.0987 0.0304 0.0316 0.0332 0.0519 0.0625 0.0644 0.0660 0.0694 0.0739 0.2381 0.2404 0.2663 0.2675 0.3147 0.3407 0.3439 0.3487 0.3980 0.4070 0.4215 0.4240 0.4499 0.4534 0.4563 0.4664 0.4693 0.5502 0.5569 0.5610 0.5659 0.5736 0.5767 0.6509 0.6731 0.6779 0.6786 0.6813 0.6833 0.6858 0.7381 0.7394 0.7499 0.7675 0.8686 0.8689 0.8831 0.8978 0.8992 0.9040 0.9088 0.9223 1.0096 1.0101 1.0930 1.1337 1.2133 1.2246 1.2421 1.2487 1.2572 1.2746 1.2752 1.2753 1.2763 1.2764 1.2820 1.3078 1.3124 1.3238 1.3394 1.3398 1.3550 1.3586 1.3694 1.4001 1.4358 1.4368 1.4399 1.4413 1.4539 1.4545 1.4690 1.5122 1.5141 1.5293 1.5560 1.5580 1.5629 1.5773 1.5813 1.5832 1.5881 1.6194 1.6372 1.6395 1.6422 1.6799 1.6812 1.6833 1.6980 1.6996 1.7191 1.7226 1.7303 1.7361 1.7657 1.7819 1.7826 1.7835 1.7900 1.8397 1.8468 1.8912 1.8964 1.8973 1.9136 1.9267 1.9896 2.0115 2.0137 2.0363 2.0452 2.0476 2.0504 2.0520 2.0547 2.0629 2.0673 2.0856 2.1274 2.1304 2.1368 2.1845 2.2176 2.2555 2.3316 2.3754 2.3775 2.3996 2.4271 2.4288 2.4312 2.4403 2.4503 2.4509 2.4579 2.4600 2.4675 2.4731 2.4819 2.4830 2.5102 2.5108 2.5627 2.5816 2.5832 2.5866 2.5898 2.5915 2.5956 2.6810 2.7098 2.7104 2.7123 2.7314 2.7350 2.7411 2.7429 2.7443 2.7558 2.8778 2.9118 2.9204 2.9484 3.0263 3.0521 3.1233 3.1357 3.1377 3.1641 3.3695 3.5975 3.6069 3.6089 3.6739 3.8361 3.8383 3.8422 3.8573 4.1139 4.1202 4.1350 4.2483 4.3597 5.1129 5.2727 5.2787 5.4989 5.5352 5.5681 5.7814 6.0372 6.5128 6.6369 6.7817 6.8711 6.8957 6.9912 7.0540 7.1108 7.1425 7.1425 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5918 -13.5429 -7.3325 -7.0014 -6.2979 -5.9098 -5.3414 -5.2619 -4.3820 -4.0210 -3.5031 -3.4991 -3.1698 -2.8921 -2.8079 -2.7931 -2.7919 -2.6643 -2.4974 -2.4040 -2.3988 -2.3613 -2.0097 -2.0054 -1.9833 -1.9591 -1.9323 -1.8383 -1.7926 -1.7447 -1.7385 -1.7315 -1.5854 -1.5673 -1.4155 -1.2971 -1.2898 -1.2777 -1.2744 -1.2550 -1.1693 -1.1399 -1.1358 -1.1309 -1.1154 -1.1081 -1.0654 -0.9400 -0.9292 -0.8788 -0.8698 -0.8542 -0.8415 -0.8384 -0.8280 -0.8219 -0.8190 -0.7762 -0.7691 -0.7509 -0.7362 -0.7297 -0.6687 -0.5868 -0.5605 -0.5363 -0.4413 -0.4169 -0.4112 -0.4030 -0.3830 -0.3465 -0.3412 -0.3224 -0.3081 -0.2972 -0.2889 -0.2862 -0.2558 -0.1845 -0.0752 -0.0549 -0.0505 -0.0235 -0.0163 -0.0137 0.0008 0.0196 0.0600 0.0705 0.0722 0.0911 0.1049 0.1081 0.1139 0.1168 0.2059 0.2104 0.2358 0.2632 0.3653 0.3779 0.3883 0.3952 0.4037 0.4065 0.4264 0.4297 0.4476 0.4519 0.4595 0.4620 0.5063 0.5247 0.5492 0.5715 0.5764 0.5810 0.6238 0.6296 0.6624 0.6657 0.6680 0.6742 0.7103 0.7255 0.7311 0.7479 0.7513 0.7691 0.8479 0.8660 0.8707 0.8913 0.8998 0.9079 0.9157 0.9444 1.0123 1.0144 1.0186 1.0573 1.0620 1.0689 1.0765 1.0811 1.1006 1.1059 1.1158 1.1236 1.1326 1.1609 1.1713 1.1801 1.1937 1.2640 1.2711 1.2808 1.2873 1.2933 1.3113 1.3364 1.3401 1.3447 1.3500 1.3620 1.4309 1.4331 1.4451 1.4633 1.4778 1.4841 1.4988 1.5034 1.5364 1.5493 1.5806 1.6204 1.6334 1.6365 1.6437 1.6600 1.6808 1.7214 1.7330 1.7348 1.7561 1.7583 1.7730 1.7963 1.8035 1.8312 1.8545 1.8776 1.8857 1.9195 1.9269 1.9281 1.9364 1.9633 1.9861 1.9892 1.9996 2.0266 2.0300 2.0537 2.0544 2.0724 2.0962 2.1030 2.1174 2.1195 2.1256 2.1345 2.1366 2.1409 2.1538 2.1754 2.2215 2.2265 2.2699 2.2731 2.2794 2.2831 2.2960 2.3129 2.3201 2.3263 2.3345 2.3436 2.3480 2.3534 2.3646 2.3710 2.3849 2.4030 2.4356 2.4402 2.4519 2.4745 2.4900 2.4987 2.5005 2.5094 2.5129 2.5238 2.5304 2.5555 2.5559 2.5917 2.5967 2.5977 2.6191 2.6638 2.7125 2.7396 2.7456 2.7879 2.8379 2.8456 2.8572 2.8691 2.8724 2.9697 2.9826 2.9878 3.0376 3.0821 3.2023 3.3723 3.7319 3.7921 3.8966 4.0492 4.0573 4.0853 4.2748 4.5140 4.8971 4.9915 5.0430 5.2837 5.3668 5.3797 5.4212 5.5126 5.5612 5.7894 5.9762 6.2408 6.2786 6.3965 6.7986 6.8705 6.9005 7.0181 7.0932 7.1865 7.3443 7.4020 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5917 -13.5437 -7.3337 -7.0016 -5.9765 -5.8618 -5.0226 -4.9507 -4.9438 -4.1168 -4.1008 -4.0482 -3.7380 -3.3564 -3.0397 -2.9512 -2.6317 -2.4486 -2.2846 -2.1799 -2.1697 -1.7832 -1.7693 -1.7633 -1.7551 -1.7416 -1.7007 -1.6851 -1.6828 -1.6547 -1.6449 -1.6016 -1.5648 -1.5357 -1.2807 -1.2752 -1.2716 -1.2601 -1.2404 -1.2385 -1.1599 -1.1484 -1.1147 -1.0946 -1.0805 -1.0725 -1.0605 -1.0432 -1.0239 -1.0173 -1.0090 -0.9814 -0.9098 -0.9089 -0.8821 -0.8612 -0.8447 -0.8243 -0.8184 -0.7536 -0.7042 -0.7002 -0.6934 -0.6596 -0.6557 -0.6377 -0.5883 -0.5693 -0.5182 -0.5040 -0.3923 -0.3887 -0.3669 -0.3462 -0.3407 -0.3029 -0.2975 -0.2952 -0.2408 -0.2183 -0.1905 -0.1482 -0.1442 -0.1315 -0.0852 -0.0754 0.0034 0.0062 0.0635 0.0678 0.0949 0.0978 0.1445 0.1447 0.2227 0.2612 0.2909 0.3002 0.3025 0.3185 0.3304 0.3356 0.3563 0.3576 0.3788 0.4354 0.4449 0.4479 0.4531 0.4657 0.4749 0.4767 0.4787 0.4864 0.5282 0.5405 0.5814 0.6605 0.6764 0.6777 0.7010 0.7113 0.7277 0.7416 0.7513 0.7601 0.7609 0.7688 0.7876 0.7977 0.8472 0.8552 0.8748 0.8868 0.8968 0.9043 0.9135 0.9153 0.9180 0.9434 0.9532 1.0073 1.0370 1.0478 1.0544 1.0605 1.0715 1.0754 1.0834 1.0920 1.0954 1.1208 1.1257 1.1528 1.1762 1.1815 1.1852 1.2115 1.2923 1.3089 1.3402 1.3420 1.3626 1.3755 1.3842 1.3892 1.3928 1.3989 1.4207 1.4354 1.4374 1.4919 1.4941 1.5123 1.5164 1.5283 1.5518 1.5801 1.5877 1.5894 1.5914 1.6466 1.6517 1.6582 1.6626 1.6793 1.6836 1.7548 1.7920 1.7969 1.8005 1.8046 1.8199 1.8417 1.8441 1.8502 1.8610 1.8688 1.8739 1.8953 1.8992 1.9410 1.9658 1.9829 1.9856 2.0165 2.0230 2.0280 2.0610 2.0797 2.0819 2.0849 2.0940 2.0975 2.1186 2.1232 2.1329 2.1420 2.1648 2.1670 2.1892 2.2277 2.2294 2.2497 2.3019 2.3148 2.3318 2.3575 2.3794 2.4042 2.4097 2.4193 2.4301 2.4365 2.4457 2.4584 2.4619 2.4631 2.4664 2.4776 2.4999 2.5476 2.5489 2.5589 2.5676 2.5778 2.5862 2.5896 2.5961 2.6042 2.6068 2.6203 2.6275 2.6401 2.6439 2.6636 2.6712 2.7136 2.7231 2.7357 2.9498 2.9662 3.0816 3.0830 3.0906 3.3769 3.6499 3.6684 4.0992 4.1113 4.1540 4.2679 4.3652 4.3808 4.5315 4.5892 4.5998 4.6078 4.6192 4.7857 4.7924 4.8166 5.4206 5.5732 5.7524 5.8184 5.8375 5.8522 5.9084 6.1302 6.2787 6.2857 6.3200 6.5726 6.6441 6.7147 6.7507 6.7868 7.0654 7.0956 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5917 -13.5437 -7.3317 -7.0038 -6.2965 -5.8949 -5.3431 -5.2651 -4.3865 -4.0248 -3.5018 -3.4974 -3.1846 -2.8695 -2.8062 -2.7943 -2.7924 -2.6750 -2.4929 -2.4041 -2.3974 -2.3565 -2.0104 -2.0054 -1.9826 -1.9611 -1.9405 -1.8370 -1.7912 -1.7455 -1.7366 -1.7274 -1.5852 -1.5679 -1.4131 -1.2976 -1.2889 -1.2818 -1.2747 -1.2585 -1.1692 -1.1410 -1.1357 -1.1309 -1.1138 -1.1094 -1.0657 -0.9394 -0.9310 -0.8796 -0.8695 -0.8543 -0.8408 -0.8370 -0.8285 -0.8205 -0.8193 -0.7775 -0.7688 -0.7514 -0.7369 -0.7320 -0.6732 -0.5823 -0.5599 -0.5354 -0.4425 -0.4163 -0.4120 -0.4021 -0.3844 -0.3471 -0.3414 -0.3208 -0.3091 -0.2971 -0.2897 -0.2850 -0.2557 -0.1842 -0.0758 -0.0540 -0.0510 -0.0232 -0.0167 -0.0137 0.0002 0.0195 0.0595 0.0704 0.0717 0.0913 0.1080 0.1090 0.1119 0.1157 0.2052 0.2103 0.2354 0.2626 0.3636 0.3780 0.3910 0.3937 0.4022 0.4074 0.4259 0.4306 0.4514 0.4547 0.4561 0.4600 0.5026 0.5270 0.5541 0.5715 0.5763 0.5777 0.6240 0.6303 0.6631 0.6655 0.6681 0.6748 0.7094 0.7262 0.7379 0.7403 0.7500 0.7693 0.8474 0.8661 0.8703 0.8923 0.8994 0.9092 0.9148 0.9444 1.0112 1.0161 1.0186 1.0498 1.0641 1.0695 1.0764 1.0820 1.1040 1.1070 1.1144 1.1217 1.1334 1.1612 1.1709 1.1836 1.1913 1.2659 1.2732 1.2829 1.2863 1.2902 1.3123 1.3362 1.3381 1.3412 1.3518 1.3624 1.4291 1.4373 1.4411 1.4628 1.4770 1.4843 1.4988 1.5065 1.5361 1.5488 1.5784 1.6198 1.6339 1.6384 1.6426 1.6588 1.6816 1.7154 1.7331 1.7371 1.7541 1.7593 1.7766 1.7968 1.8030 1.8325 1.8541 1.8785 1.8854 1.9133 1.9266 1.9284 1.9380 1.9629 1.9858 1.9893 1.9990 2.0279 2.0304 2.0517 2.0550 2.0694 2.0966 2.1014 2.1178 2.1207 2.1229 2.1325 2.1386 2.1408 2.1600 2.1762 2.2238 2.2271 2.2697 2.2719 2.2795 2.2834 2.2953 2.3126 2.3191 2.3246 2.3349 2.3402 2.3500 2.3585 2.3613 2.3705 2.3850 2.4038 2.4347 2.4410 2.4500 2.4752 2.4897 2.4981 2.5008 2.5087 2.5126 2.5234 2.5303 2.5555 2.5571 2.5918 2.5979 2.5993 2.6195 2.6636 2.7121 2.7397 2.7452 2.7874 2.8374 2.8460 2.8568 2.8674 2.8728 2.9650 2.9811 2.9882 3.0423 3.0858 3.1947 3.3766 3.7386 3.7818 3.8966 4.0295 4.0570 4.0933 4.2638 4.5200 4.9100 4.9772 5.0506 5.2838 5.3409 5.3742 5.3847 5.5223 5.5982 5.7422 5.9765 6.2383 6.2727 6.3787 6.7980 6.8765 6.9259 6.9946 7.1192 7.2449 7.3609 7.3884 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5917 -13.5437 -7.3336 -7.0016 -5.9729 -5.8659 -5.0259 -4.9475 -4.9443 -4.1080 -4.1029 -4.0499 -3.7436 -3.3617 -3.0174 -2.9526 -2.6622 -2.4396 -2.2784 -2.1806 -2.1661 -1.7851 -1.7702 -1.7627 -1.7550 -1.7441 -1.7006 -1.6849 -1.6807 -1.6558 -1.6436 -1.5999 -1.5648 -1.5356 -1.2805 -1.2756 -1.2714 -1.2599 -1.2412 -1.2370 -1.1592 -1.1495 -1.1160 -1.0934 -1.0799 -1.0726 -1.0615 -1.0432 -1.0231 -1.0191 -1.0084 -0.9816 -0.9100 -0.9086 -0.8828 -0.8616 -0.8444 -0.8240 -0.8183 -0.7540 -0.7048 -0.7008 -0.6943 -0.6624 -0.6555 -0.6347 -0.5815 -0.5700 -0.5178 -0.5060 -0.3946 -0.3895 -0.3667 -0.3450 -0.3427 -0.3004 -0.2979 -0.2926 -0.2410 -0.2171 -0.1892 -0.1464 -0.1440 -0.1352 -0.0860 -0.0805 0.0036 0.0054 0.0649 0.0661 0.0946 0.0985 0.1442 0.1448 0.2245 0.2611 0.2918 0.2974 0.3023 0.3202 0.3311 0.3359 0.3566 0.3572 0.3782 0.4344 0.4458 0.4497 0.4519 0.4657 0.4748 0.4759 0.4778 0.4877 0.5282 0.5400 0.5804 0.6605 0.6764 0.6779 0.7009 0.7117 0.7295 0.7399 0.7495 0.7593 0.7614 0.7692 0.7914 0.8001 0.8495 0.8554 0.8740 0.8873 0.8972 0.9074 0.9136 0.9159 0.9192 0.9395 0.9505 0.9972 1.0375 1.0488 1.0558 1.0595 1.0717 1.0781 1.0860 1.0928 1.0953 1.1280 1.1309 1.1454 1.1767 1.1820 1.1850 1.2115 1.2903 1.3089 1.3405 1.3416 1.3625 1.3774 1.3849 1.3893 1.3923 1.3974 1.4215 1.4355 1.4374 1.4848 1.4938 1.5132 1.5162 1.5287 1.5533 1.5818 1.5866 1.5888 1.5910 1.6453 1.6526 1.6567 1.6613 1.6795 1.6808 1.7472 1.7913 1.7982 1.7997 1.8049 1.8159 1.8430 1.8469 1.8504 1.8666 1.8682 1.8736 1.8962 1.8984 1.9429 1.9661 1.9824 1.9854 2.0218 2.0269 2.0333 2.0604 2.0765 2.0809 2.0857 2.0905 2.0957 2.1079 2.1314 2.1336 2.1422 2.1584 2.1696 2.1890 2.2278 2.2311 2.2494 2.3040 2.3157 2.3318 2.3560 2.3800 2.4052 2.4106 2.4189 2.4320 2.4356 2.4434 2.4586 2.4614 2.4631 2.4647 2.4778 2.4994 2.5482 2.5491 2.5594 2.5673 2.5773 2.5863 2.5896 2.5965 2.6053 2.6062 2.6199 2.6273 2.6394 2.6448 2.6600 2.6710 2.7136 2.7232 2.7338 2.9498 2.9701 3.0782 3.0830 3.0947 3.3673 3.6511 3.6659 4.1010 4.1101 4.1556 4.3066 4.3681 4.3801 4.5342 4.5852 4.5967 4.6108 4.6221 4.7432 4.7950 4.8007 5.4239 5.6270 5.7796 5.8263 5.8366 5.8515 5.9364 6.1174 6.2685 6.2841 6.2933 6.4781 6.6650 6.7220 6.7499 6.7756 7.0882 7.0895 the Fermi energy is 2.3935 ev ! total energy = -4875.93202117 Ry Harris-Foulkes estimate = -4875.93202117 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70636.96571633 Ry hartree contribution = 35856.74233922 Ry xc contribution = -2022.07685388 Ry ewald contribution = 31928.67987448 Ry Dispersion Correction = -2.25021674 Ry smearing contrib. (-TS) = -0.06144792 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell convergence has been achieved in 51 iterations negative rho (up, down): 6.254E-04 4.918E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00002457 0.00037281 0.00787146 atom 2 type 1 force = -0.00038281 -0.00005462 0.00778715 atom 3 type 1 force = -0.00005997 0.00004034 0.00601815 atom 4 type 1 force = 0.00002488 0.00000432 0.00739435 atom 5 type 1 force = 0.00202958 0.00029267 -0.01328166 atom 6 type 1 force = 0.00126134 -0.00025528 -0.01373032 atom 7 type 1 force = -0.00207734 0.00064549 0.00173053 atom 8 type 1 force = -0.00131770 0.00036517 -0.00026463 atom 9 type 1 force = -0.00046575 -0.00007484 -0.00155815 atom 10 type 1 force = 0.00111322 0.00180764 -0.00045233 atom 11 type 1 force = -0.00129738 -0.00067869 0.00113458 atom 12 type 1 force = 0.00071534 -0.00013107 -0.00001004 atom 13 type 1 force = -0.00000487 -0.00033244 0.00785240 atom 14 type 1 force = 0.00024955 0.00000224 0.00780211 atom 15 type 1 force = -0.00001815 -0.00009082 0.00623373 atom 16 type 1 force = 0.00006751 0.00001505 0.00629612 atom 17 type 1 force = 0.00129413 -0.00076703 -0.01348794 atom 18 type 1 force = 0.00179744 -0.00043951 -0.01287587 atom 19 type 1 force = -0.00057345 0.00048182 0.00041582 atom 20 type 1 force = 0.00000430 0.00001766 -0.00148751 atom 21 type 1 force = -0.00016934 -0.00026217 -0.00024210 atom 22 type 1 force = -0.00020050 -0.00046754 0.00008171 atom 23 type 1 force = -0.00195301 -0.00015068 0.00054509 atom 24 type 1 force = -0.00118291 0.00109021 -0.00022199 atom 25 type 1 force = 0.00003796 -0.00028130 0.00781108 atom 26 type 1 force = 0.00042325 -0.00001562 0.00782675 atom 27 type 1 force = 0.00011787 0.00005637 0.00633209 atom 28 type 1 force = 0.00009114 0.00001928 0.00634381 atom 29 type 1 force = 0.00078625 -0.00088028 -0.01232181 atom 30 type 1 force = 0.00144222 0.00050743 -0.01336459 atom 31 type 1 force = 0.00035508 -0.00028798 -0.00230874 atom 32 type 1 force = -0.00059847 0.00295220 0.00080885 atom 33 type 1 force = -0.00055283 0.00067781 -0.00216726 atom 34 type 1 force = 0.00000951 0.00022448 -0.00159159 atom 35 type 1 force = -0.00041494 -0.00072862 0.00133142 atom 36 type 1 force = -0.00097841 0.00068248 -0.00014500 atom 37 type 1 force = 0.00003044 0.00026538 0.00776471 atom 38 type 1 force = -0.00022564 0.00001939 0.00785161 atom 39 type 1 force = 0.00007433 -0.00008959 0.00627962 atom 40 type 1 force = 0.00004775 0.00000176 0.00637609 atom 41 type 1 force = 0.00108644 -0.00084306 -0.01332770 atom 42 type 1 force = 0.00084119 -0.00072343 -0.01244090 atom 43 type 1 force = 0.00056211 -0.00104925 0.00085425 atom 44 type 1 force = -0.00021684 0.00105453 -0.00001966 atom 45 type 1 force = -0.00167124 0.00079363 -0.00004807 atom 46 type 1 force = -0.00243778 0.00032313 -0.00200109 atom 47 type 1 force = 0.00009521 -0.00005876 -0.00115885 atom 48 type 1 force = -0.00009472 0.00192887 -0.00121190 atom 49 type 2 force = -0.00171882 0.00001622 -0.00129401 atom 50 type 2 force = 0.00157632 -0.00290624 -0.00281286 atom 51 type 3 force = 0.00274032 -0.00019360 -0.00060331 atom 52 type 3 force = 0.00092837 0.00122440 -0.00115516 atom 53 type 3 force = 0.00009137 -0.00237587 0.00656568 atom 54 type 3 force = -0.00130612 -0.00174449 -0.00172414 Total force = 0.013163 Total SCF correction = 0.000040 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.254E-04 4.918E-04 total stress (Ry/bohr**3) (kbar) P= -28.39 -0.00025235 0.00000031 -0.00000546 -37.12 0.05 -0.80 0.00000031 -0.00025422 -0.00000390 0.05 -37.40 -0.57 -0.00000546 -0.00000390 -0.00007251 -0.80 -0.57 -10.67 number of scf cycles = 58 number of bfgs steps = 57 energy old = -4875.9317794251 Ry energy new = -4875.9320211730 Ry CASE: energy _new < energy _old new trust radius = 0.0810601904 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.776819881 3.513623559 5.206085381 Ni 3.532466205 1.758929160 5.210604610 Ni 3.539332680 3.503192994 6.932409980 Ni 1.789674697 1.756488524 6.930576319 Ni 1.767085967 3.556335499 8.564377507 Ni 3.523470960 1.761691076 8.730348811 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.775013136 7.037094456 5.208864121 Ni 3.533499010 5.277749999 5.213359552 Ni 3.538787348 7.055813730 6.937422833 Ni 1.783926768 5.283137105 6.905976195 Ni 1.764753464 7.017671774 8.594778631 Ni 3.546126410 5.281861969 8.600028211 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.284850763 3.515260672 5.218126139 Ni 7.043070738 1.751406842 5.208551354 Ni 7.050368459 3.510202658 6.915124383 Ni 5.272333626 1.756549341 6.944520242 Ni 5.312705533 3.529368230 8.594274672 Ni 7.062170001 1.761961556 8.602376205 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.284012349 7.038564636 5.210480049 Ni 7.044759696 5.273799600 5.207482736 Ni 7.052019084 7.037165626 6.918897660 Ni 5.295820664 5.277713399 6.925091942 Ni 5.311090255 7.027766417 8.610639394 Ni 7.053166723 5.270703009 8.602530733 N 3.440329169 1.775717017 10.746421772 N 2.361755323 2.570979702 11.328308228 H 4.323741610 2.186304742 11.069553971 H 3.409811966 0.790847411 11.050514781 H 2.170580008 2.222225342 12.277275941 H 1.529017255 2.351199779 10.756078580 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001040 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001038 negative rho (up, down): 6.297E-04 4.957E-04 total cpu time spent up to now is 3930.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.4 negative rho (up, down): 6.443E-04 4.922E-04 total cpu time spent up to now is 3956.8 secs total energy = -4875.93212791 Ry Harris-Foulkes estimate = -4875.93221860 Ry estimated scf accuracy < 0.00098660 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 2.0 negative rho (up, down): 6.486E-04 4.952E-04 total cpu time spent up to now is 3964.7 secs total energy = -4875.93193326 Ry Harris-Foulkes estimate = -4875.93231827 Ry estimated scf accuracy < 0.01046485 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 negative rho (up, down): 6.602E-04 5.068E-04 total cpu time spent up to now is 3971.8 secs total energy = -4875.93192273 Ry Harris-Foulkes estimate = -4875.93233424 Ry estimated scf accuracy < 0.03139029 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 negative rho (up, down): 6.698E-04 5.175E-04 total cpu time spent up to now is 3978.8 secs total energy = -4875.93196196 Ry Harris-Foulkes estimate = -4875.93231078 Ry estimated scf accuracy < 0.02726972 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 negative rho (up, down): 6.418E-04 4.951E-04 total cpu time spent up to now is 3986.0 secs total energy = -4875.93208586 Ry Harris-Foulkes estimate = -4875.93222233 Ry estimated scf accuracy < 0.00388650 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 2.0 negative rho (up, down): 6.291E-04 4.897E-04 total cpu time spent up to now is 3993.8 secs total energy = -4875.93206997 Ry Harris-Foulkes estimate = -4875.93229139 Ry estimated scf accuracy < 0.00408948 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 2.0 negative rho (up, down): 6.285E-04 4.895E-04 total cpu time spent up to now is 4001.7 secs total energy = -4875.93218084 Ry Harris-Foulkes estimate = -4875.93220578 Ry estimated scf accuracy < 0.00036527 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.39E-08, avg # of iterations = 1.0 negative rho (up, down): 6.270E-04 4.900E-04 total cpu time spent up to now is 4008.9 secs total energy = -4875.93219636 Ry Harris-Foulkes estimate = -4875.93220311 Ry estimated scf accuracy < 0.00014335 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 1.0 negative rho (up, down): 6.260E-04 4.910E-04 total cpu time spent up to now is 4016.1 secs total energy = -4875.93219444 Ry Harris-Foulkes estimate = -4875.93221341 Ry estimated scf accuracy < 0.00035963 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 1.1 negative rho (up, down): 6.260E-04 4.902E-04 total cpu time spent up to now is 4023.2 secs total energy = -4875.93220193 Ry Harris-Foulkes estimate = -4875.93220785 Ry estimated scf accuracy < 0.00006055 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.911E-04 total cpu time spent up to now is 4030.3 secs total energy = -4875.93220390 Ry Harris-Foulkes estimate = -4875.93220920 Ry estimated scf accuracy < 0.00009639 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 negative rho (up, down): 6.248E-04 4.918E-04 total cpu time spent up to now is 4038.3 secs total energy = -4875.93220571 Ry Harris-Foulkes estimate = -4875.93220987 Ry estimated scf accuracy < 0.00008591 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.914E-04 total cpu time spent up to now is 4045.3 secs total energy = -4875.93220734 Ry Harris-Foulkes estimate = -4875.93220894 Ry estimated scf accuracy < 0.00005528 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.912E-04 total cpu time spent up to now is 4052.5 secs total energy = -4875.93220682 Ry Harris-Foulkes estimate = -4875.93220976 Ry estimated scf accuracy < 0.00029674 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.912E-04 total cpu time spent up to now is 4059.8 secs total energy = -4875.93220691 Ry Harris-Foulkes estimate = -4875.93221010 Ry estimated scf accuracy < 0.00017185 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.911E-04 total cpu time spent up to now is 4067.1 secs total energy = -4875.93220822 Ry Harris-Foulkes estimate = -4875.93220897 Ry estimated scf accuracy < 0.00001419 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.913E-04 total cpu time spent up to now is 4074.4 secs total energy = -4875.93220846 Ry Harris-Foulkes estimate = -4875.93220880 Ry estimated scf accuracy < 0.00000588 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.913E-04 total cpu time spent up to now is 4081.6 secs total energy = -4875.93220863 Ry Harris-Foulkes estimate = -4875.93220874 Ry estimated scf accuracy < 0.00000139 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 2.0 negative rho (up, down): 6.242E-04 4.914E-04 total cpu time spent up to now is 4089.3 secs total energy = -4875.93220860 Ry Harris-Foulkes estimate = -4875.93220882 Ry estimated scf accuracy < 0.00000389 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 2.0 negative rho (up, down): 6.242E-04 4.913E-04 total cpu time spent up to now is 4097.0 secs total energy = -4875.93220870 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000063 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.913E-04 total cpu time spent up to now is 4104.1 secs total energy = -4875.93220872 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.913E-04 total cpu time spent up to now is 4111.2 secs total energy = -4875.93220872 Ry Harris-Foulkes estimate = -4875.93220876 Ry estimated scf accuracy < 0.00000072 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.912E-04 total cpu time spent up to now is 4118.2 secs total energy = -4875.93220873 Ry Harris-Foulkes estimate = -4875.93220874 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.912E-04 total cpu time spent up to now is 4125.3 secs total energy = -4875.93220871 Ry Harris-Foulkes estimate = -4875.93220877 Ry estimated scf accuracy < 0.00000624 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.912E-04 total cpu time spent up to now is 4132.3 secs total energy = -4875.93220873 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000077 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.912E-04 total cpu time spent up to now is 4139.5 secs total energy = -4875.93220872 Ry Harris-Foulkes estimate = -4875.93220876 Ry estimated scf accuracy < 0.00000176 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.912E-04 total cpu time spent up to now is 4146.5 secs total energy = -4875.93220874 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.912E-04 total cpu time spent up to now is 4153.7 secs total energy = -4875.93220874 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.911E-04 total cpu time spent up to now is 4160.8 secs total energy = -4875.93220874 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-12, avg # of iterations = 1.1 negative rho (up, down): 6.242E-04 4.911E-04 total cpu time spent up to now is 4168.2 secs total energy = -4875.93220874 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.64E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.911E-04 total cpu time spent up to now is 4175.2 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.911E-04 total cpu time spent up to now is 4182.3 secs total energy = -4875.93220874 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.911E-04 total cpu time spent up to now is 4189.4 secs total energy = -4875.93220874 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.911E-04 total cpu time spent up to now is 4196.4 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.911E-04 total cpu time spent up to now is 4203.5 secs total energy = -4875.93220874 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000044 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.911E-04 total cpu time spent up to now is 4210.6 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.911E-04 total cpu time spent up to now is 4217.7 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4224.8 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.53E-12, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4232.0 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 4.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.71E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4239.1 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4246.3 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4253.5 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4260.6 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4267.7 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 5.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4274.9 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4282.0 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4289.2 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 6.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4296.3 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 9.1E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4303.4 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 7.1E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4310.5 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4317.7 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 5.8E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.17E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 total cpu time spent up to now is 4324.8 secs total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 3.5E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.911E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7299 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6628 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6654 constr: 0.0000 atom: 5 charge: 7.6869 magn: 0.6262 constr: 0.0000 atom: 6 charge: 7.6870 magn: 0.6307 constr: 0.0000 atom: 7 charge: 7.6914 magn: 0.6187 constr: 0.0000 atom: 8 charge: 7.6924 magn: 0.6320 constr: 0.0000 atom: 9 charge: 7.6877 magn: 0.6476 constr: 0.0000 atom: 10 charge: 7.6871 magn: 0.6485 constr: 0.0000 atom: 11 charge: 7.6758 magn: 0.7084 constr: 0.0000 atom: 12 charge: 7.6656 magn: 0.5945 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7311 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6619 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6554 constr: 0.0000 atom: 17 charge: 7.6870 magn: 0.6290 constr: 0.0000 atom: 18 charge: 7.6869 magn: 0.6184 constr: 0.0000 atom: 19 charge: 7.6921 magn: 0.6197 constr: 0.0000 atom: 20 charge: 7.6910 magn: 0.6318 constr: 0.0000 atom: 21 charge: 7.6871 magn: 0.6486 constr: 0.0000 atom: 22 charge: 7.6907 magn: 0.6450 constr: 0.0000 atom: 23 charge: 7.6806 magn: 0.7115 constr: 0.0000 atom: 24 charge: 7.6803 magn: 0.7082 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7329 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6621 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6559 constr: 0.0000 atom: 29 charge: 7.6867 magn: 0.6205 constr: 0.0000 atom: 30 charge: 7.6869 magn: 0.6324 constr: 0.0000 atom: 31 charge: 7.6917 magn: 0.6191 constr: 0.0000 atom: 32 charge: 7.6906 magn: 0.6335 constr: 0.0000 atom: 33 charge: 7.6890 magn: 0.6482 constr: 0.0000 atom: 34 charge: 7.6871 magn: 0.6456 constr: 0.0000 atom: 35 charge: 7.6863 magn: 0.7117 constr: 0.0000 atom: 36 charge: 7.6803 magn: 0.6913 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7325 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6610 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6540 constr: 0.0000 atom: 41 charge: 7.6871 magn: 0.6218 constr: 0.0000 atom: 42 charge: 7.6867 magn: 0.6204 constr: 0.0000 atom: 43 charge: 7.6928 magn: 0.6209 constr: 0.0000 atom: 44 charge: 7.6916 magn: 0.6327 constr: 0.0000 atom: 45 charge: 7.6885 magn: 0.6486 constr: 0.0000 atom: 46 charge: 7.6880 magn: 0.6499 constr: 0.0000 atom: 47 charge: 7.6817 magn: 0.7170 constr: 0.0000 atom: 48 charge: 7.6760 magn: 0.7189 constr: 0.0000 atom: 49 charge: 1.1749 magn: 0.0062 constr: 0.0000 atom: 50 charge: 1.1698 magn: -0.0013 constr: 0.0000 atom: 51 charge: 0.2633 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5329 magn: -0.0000 constr: 0.0000 atom: 53 charge: 0.2824 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.5741 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 4331.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5831 -13.5232 -7.3173 -6.9813 -6.5990 -5.9166 -5.6079 -4.3004 -3.7739 -3.7624 -3.7605 -3.7514 -3.1080 -3.0115 -3.0085 -3.0004 -2.9198 -2.6815 -2.5075 -2.5013 -2.4960 -2.4958 -2.3226 -2.2914 -2.2891 -2.2382 -2.2379 -2.2308 -2.1885 -2.1880 -2.1026 -2.1017 -2.0966 -2.0270 -1.8491 -1.8374 -1.8280 -1.7929 -1.7927 -1.6157 -1.5683 -1.5637 -1.5636 -1.4968 -1.4447 -1.4439 -1.4392 -1.4262 -1.4255 -1.4112 -1.3058 -1.3052 -1.2979 -1.2933 -1.2771 -1.2705 -1.1022 -1.0075 -1.0061 -1.0034 -1.0012 -0.9996 -0.9941 -0.9926 -0.9913 -0.8622 -0.8611 -0.8605 -0.8535 -0.8514 -0.8493 -0.8407 -0.8386 -0.8344 -0.8299 -0.7762 -0.7754 -0.7715 -0.7697 -0.7547 -0.7517 -0.7493 -0.7211 -0.6550 -0.6547 -0.6535 -0.6508 -0.6368 -0.5725 -0.4813 -0.4787 -0.4776 -0.4535 -0.4226 -0.4204 -0.4174 -0.4149 -0.2892 -0.2852 -0.2828 -0.2783 -0.2590 -0.2277 -0.2225 -0.2125 -0.1999 -0.1426 -0.1297 -0.1269 -0.1238 -0.1216 -0.1198 -0.1160 -0.1151 -0.0542 -0.0485 -0.0454 -0.0348 -0.0201 -0.0036 -0.0002 0.0090 0.0120 0.0888 0.0997 0.1084 0.1094 0.1127 0.1170 0.1354 0.1538 0.2549 0.2553 0.2577 0.2819 0.2962 0.2971 0.4449 0.4480 0.4577 0.4696 0.4786 0.5345 0.5563 0.5570 0.5571 0.5572 0.5793 0.5823 0.6118 0.6197 0.6269 0.6287 0.6371 0.6494 0.6499 0.6592 0.6739 0.7289 0.7303 0.7487 0.7751 0.7793 0.7844 0.8095 0.8325 0.8352 0.8366 0.8445 0.8632 0.8693 0.8701 0.8716 0.8735 0.9070 0.9105 0.9366 0.9397 0.9517 0.9611 0.9635 0.9655 0.9781 0.9799 1.0264 1.0494 1.0510 1.0518 1.0752 1.0759 1.0790 1.0863 1.0994 1.1258 1.1309 1.1318 1.1385 1.1932 1.2289 1.2392 1.2460 1.2804 1.2833 1.2990 1.3018 1.3056 1.3059 1.3096 1.3125 1.3140 1.3219 1.4104 1.4617 1.4652 1.4660 1.4823 1.4995 1.5013 1.5064 1.5250 1.5631 1.5762 1.6140 1.6153 1.6410 1.6496 1.6509 1.6516 1.6638 1.6686 1.6707 1.7057 1.7059 1.7254 1.7353 1.7364 1.7956 1.8015 1.8036 1.8180 1.8196 1.8240 1.8253 1.8296 1.8328 1.8343 1.8534 1.9259 1.9261 1.9345 1.9399 1.9446 1.9451 1.9513 1.9521 1.9761 1.9764 2.0245 2.2099 2.2123 2.5480 2.5568 2.5625 2.5977 2.6030 2.6125 2.6240 2.7086 3.1745 3.1880 3.1926 3.2035 3.2903 3.3364 3.3450 3.3661 3.3707 3.6790 3.6873 3.7013 3.8891 4.3231 5.1004 5.2412 5.2507 5.2594 5.2885 5.3171 5.5581 6.0415 6.5032 6.5507 6.6875 6.7828 6.8081 6.8943 6.9332 6.9416 6.9417 7.0859 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5831 -13.5233 -7.3194 -6.9769 -6.2510 -5.8896 -5.2980 -5.2205 -4.3510 -3.9975 -3.5143 -3.5087 -3.1817 -2.9607 -2.8874 -2.8761 -2.8696 -2.7496 -2.6253 -2.6160 -2.5761 -2.5346 -2.3321 -2.3182 -2.2733 -2.1936 -2.1639 -2.1145 -2.1088 -2.0058 -1.9843 -1.9758 -1.9623 -1.9243 -1.7825 -1.7315 -1.7115 -1.6893 -1.6787 -1.6533 -1.6381 -1.6313 -1.6192 -1.5268 -1.5023 -1.4390 -1.4048 -1.3993 -1.3971 -1.3940 -1.3837 -1.3588 -1.3428 -1.3015 -1.2951 -1.2838 -1.2517 -1.2408 -1.2208 -1.2070 -1.2023 -1.1921 -1.1384 -1.1242 -1.1124 -1.0357 -0.9536 -0.9461 -0.8792 -0.8747 -0.8366 -0.8253 -0.8232 -0.8206 -0.8117 -0.8084 -0.8039 -0.7974 -0.7514 -0.6632 -0.6401 -0.6019 -0.5990 -0.5768 -0.5629 -0.5430 -0.5200 -0.5165 -0.4602 -0.4507 -0.4242 -0.4206 -0.4187 -0.4152 -0.3936 -0.3874 -0.3674 -0.3526 -0.3160 -0.2795 -0.2738 -0.2085 -0.1664 -0.1623 -0.1453 -0.1434 -0.1392 -0.1324 -0.1179 -0.1156 -0.1071 -0.0992 -0.0597 -0.0501 -0.0222 -0.0014 0.0070 0.0303 0.0329 0.0564 0.0732 0.0833 0.0891 0.0934 0.0978 0.1022 0.1342 0.1457 0.1956 0.2072 0.2203 0.2236 0.2293 0.2406 0.2517 0.2554 0.2805 0.2867 0.3015 0.3924 0.4018 0.4193 0.4283 0.4453 0.4488 0.4549 0.4638 0.4653 0.4701 0.4916 0.4995 0.5039 0.5335 0.5374 0.5993 0.6588 0.6647 0.6795 0.6872 0.6908 0.7083 0.7093 0.7182 0.7187 0.7229 0.7323 0.7432 0.7689 0.8476 0.8642 0.8677 0.8693 0.9064 0.9151 0.9203 0.9317 0.9870 0.9933 0.9942 1.0078 1.0244 1.0412 1.0655 1.0842 1.0895 1.1103 1.1137 1.1301 1.1756 1.1887 1.2084 1.2157 1.2239 1.2355 1.2485 1.2501 1.2619 1.2743 1.2796 1.2865 1.3032 1.3168 1.3399 1.3459 1.3505 1.3580 1.3633 1.3699 1.3842 1.4408 1.4466 1.4586 1.4625 1.4721 1.4768 1.4811 1.4858 1.5160 1.5348 1.5358 1.5650 1.5653 1.5711 1.5747 1.6106 1.6307 1.6365 1.6422 1.6449 1.6483 1.6637 1.6674 1.6722 1.6822 1.6900 1.6952 1.7066 1.7245 1.7319 1.7469 1.7500 1.7564 1.7590 1.7636 1.7709 1.7912 1.7934 1.8258 1.8303 1.8373 1.8380 1.8536 1.8740 1.9270 1.9477 1.9548 1.9806 1.9874 2.0492 2.2259 2.2328 2.2734 2.2794 2.4269 2.4336 2.4757 2.5079 2.5164 2.6953 2.9041 3.4574 3.5056 3.6641 3.6918 3.7225 3.8036 4.0042 4.1341 4.6812 4.7597 4.9609 5.0349 5.0412 5.0698 5.2548 5.3122 5.4104 5.6212 5.7610 6.1336 6.2197 6.3937 6.6072 6.7901 6.8577 6.9338 6.9988 7.0633 7.2637 7.3052 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5830 -13.5241 -7.3205 -6.9771 -5.9404 -5.8340 -4.9837 -4.9156 -4.9075 -4.1029 -4.0853 -4.0405 -3.7285 -3.4094 -3.0934 -3.0040 -2.7532 -2.6106 -2.4145 -2.3524 -2.3430 -2.1096 -2.0881 -2.0867 -2.0796 -2.0354 -2.0036 -1.9809 -1.9480 -1.9429 -1.9165 -1.9060 -1.8702 -1.8329 -1.6962 -1.6908 -1.6707 -1.6592 -1.6288 -1.6273 -1.6075 -1.5532 -1.5444 -1.5322 -1.5219 -1.5169 -1.4973 -1.4839 -1.4586 -1.4576 -1.4429 -1.4289 -1.3964 -1.3934 -1.3904 -1.3842 -1.3431 -1.3126 -1.3065 -1.2879 -1.2323 -1.2315 -1.0987 -1.0978 -1.0680 -1.0650 -1.0419 -0.9788 -0.9703 -0.9355 -0.9240 -0.9154 -0.8694 -0.8514 -0.8485 -0.8199 -0.7900 -0.7795 -0.6716 -0.6452 -0.6310 -0.6278 -0.6245 -0.6195 -0.6033 -0.5697 -0.5440 -0.5232 -0.5201 -0.5178 -0.4992 -0.4551 -0.4360 -0.4352 -0.3362 -0.3051 -0.3016 -0.2453 -0.2196 -0.2163 -0.2039 -0.1713 -0.1643 -0.1588 -0.1382 -0.1339 -0.1263 -0.1067 -0.0932 -0.0706 -0.0671 -0.0626 -0.0598 -0.0585 0.0261 0.0290 0.0368 0.0511 0.0730 0.0832 0.0901 0.0949 0.0987 0.1138 0.1168 0.1402 0.1437 0.1469 0.1628 0.1798 0.2036 0.2128 0.2141 0.2281 0.2420 0.2623 0.2683 0.2737 0.2852 0.2973 0.3544 0.3915 0.4007 0.4095 0.4242 0.4425 0.4446 0.4737 0.4858 0.5032 0.5134 0.5143 0.5166 0.5212 0.5259 0.5474 0.5533 0.6067 0.6524 0.6698 0.7078 0.7179 0.7191 0.7369 0.7463 0.7522 0.7597 0.7616 0.7679 0.7747 0.7779 0.8158 0.8432 0.8588 0.8725 0.8896 0.9226 0.9368 0.9384 0.9417 0.9517 1.0183 1.0290 1.0377 1.0386 1.0482 1.0785 1.1072 1.1155 1.1182 1.1603 1.1652 1.1680 1.1697 1.1820 1.1839 1.1891 1.1926 1.2182 1.2342 1.2378 1.2804 1.2878 1.3408 1.3436 1.3524 1.3567 1.3630 1.3645 1.3966 1.4076 1.4182 1.4202 1.4224 1.4390 1.4505 1.4601 1.4690 1.4833 1.4876 1.5250 1.5490 1.5747 1.5876 1.6019 1.6065 1.6512 1.6730 1.6744 1.6909 1.7002 1.7100 1.7131 1.7152 1.7324 1.7412 1.7429 1.7476 1.7543 1.7608 1.7761 1.7990 1.8122 1.8157 1.8228 1.8280 1.8320 1.8330 1.8417 1.8467 1.8489 1.8534 1.8618 1.8645 1.8670 1.8971 1.9320 1.9396 1.9451 2.0012 2.4277 2.4977 2.5390 2.5408 2.6593 3.0007 3.2048 3.2223 3.6440 3.6514 3.8572 3.9655 3.9828 3.9852 4.2346 4.2630 4.3396 4.3586 4.3691 4.5228 4.5256 4.6013 5.3354 5.4355 5.5742 5.5849 5.5949 5.6245 5.7044 6.0087 6.0135 6.0428 6.2162 6.4723 6.5173 6.5580 6.6141 6.7404 6.8814 6.8929 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5830 -13.5241 -7.3186 -6.9792 -6.2495 -5.8757 -5.2997 -5.2234 -4.3555 -4.0012 -3.5129 -3.5072 -3.1965 -2.9406 -2.8866 -2.8753 -2.8703 -2.7569 -2.6251 -2.6160 -2.5761 -2.5255 -2.3319 -2.3186 -2.2711 -2.1930 -2.1705 -2.1147 -2.1106 -2.0060 -1.9853 -1.9757 -1.9623 -1.9184 -1.7800 -1.7321 -1.7118 -1.6892 -1.6788 -1.6524 -1.6428 -1.6316 -1.6196 -1.5264 -1.5062 -1.4401 -1.4044 -1.4002 -1.3969 -1.3927 -1.3821 -1.3587 -1.3432 -1.3016 -1.2942 -1.2841 -1.2523 -1.2414 -1.2208 -1.2088 -1.2023 -1.1926 -1.1401 -1.1245 -1.1121 -1.0360 -0.9541 -0.9454 -0.8789 -0.8751 -0.8348 -0.8267 -0.8232 -0.8188 -0.8123 -0.8101 -0.8059 -0.7973 -0.7521 -0.6614 -0.6398 -0.6013 -0.5943 -0.5788 -0.5629 -0.5429 -0.5201 -0.5157 -0.4606 -0.4525 -0.4242 -0.4204 -0.4191 -0.4150 -0.3940 -0.3879 -0.3677 -0.3535 -0.3170 -0.2798 -0.2738 -0.2091 -0.1686 -0.1616 -0.1447 -0.1415 -0.1398 -0.1317 -0.1165 -0.1133 -0.1087 -0.1018 -0.0627 -0.0504 -0.0184 -0.0027 0.0061 0.0305 0.0325 0.0605 0.0707 0.0828 0.0892 0.0937 0.0968 0.1016 0.1350 0.1443 0.1948 0.2078 0.2204 0.2239 0.2305 0.2407 0.2521 0.2553 0.2805 0.2870 0.3012 0.3919 0.4018 0.4198 0.4286 0.4471 0.4483 0.4530 0.4631 0.4670 0.4699 0.4905 0.5008 0.5026 0.5350 0.5381 0.5978 0.6596 0.6687 0.6795 0.6859 0.6914 0.7068 0.7106 0.7173 0.7196 0.7233 0.7316 0.7442 0.7651 0.8470 0.8627 0.8684 0.8694 0.9067 0.9124 0.9201 0.9361 0.9854 0.9932 0.9941 1.0078 1.0241 1.0417 1.0668 1.0874 1.0888 1.1061 1.1153 1.1294 1.1757 1.1889 1.2083 1.2164 1.2247 1.2345 1.2494 1.2514 1.2617 1.2736 1.2802 1.2862 1.2977 1.3168 1.3395 1.3458 1.3502 1.3579 1.3629 1.3706 1.3846 1.4398 1.4471 1.4558 1.4631 1.4721 1.4767 1.4801 1.4860 1.5167 1.5352 1.5403 1.5643 1.5653 1.5713 1.5743 1.6104 1.6316 1.6363 1.6418 1.6442 1.6486 1.6627 1.6661 1.6726 1.6827 1.6901 1.6959 1.7068 1.7231 1.7320 1.7471 1.7502 1.7559 1.7585 1.7637 1.7708 1.7877 1.7934 1.8268 1.8316 1.8371 1.8384 1.8534 1.8745 1.9275 1.9477 1.9546 1.9821 1.9875 2.0491 2.2253 2.2339 2.2736 2.2789 2.4238 2.4369 2.4636 2.5108 2.5251 2.6895 2.9082 3.4664 3.4942 3.6669 3.6862 3.7211 3.7913 3.9912 4.1446 4.6930 4.7455 4.9714 5.0340 5.0394 5.0713 5.1884 5.3279 5.4217 5.6011 5.7607 6.1329 6.1886 6.3770 6.6040 6.8181 6.8710 6.9165 6.9964 7.1322 7.2714 7.3048 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5830 -13.5241 -7.3204 -6.9770 -5.9363 -5.8387 -4.9870 -4.9121 -4.9083 -4.0936 -4.0878 -4.0421 -3.7344 -3.4144 -3.0715 -3.0051 -2.7815 -2.6024 -2.4114 -2.3531 -2.3389 -2.1098 -2.0880 -2.0869 -2.0797 -2.0326 -2.0053 -1.9830 -1.9478 -1.9430 -1.9177 -1.9029 -1.8702 -1.8329 -1.6968 -1.6909 -1.6692 -1.6603 -1.6283 -1.6270 -1.6076 -1.5540 -1.5413 -1.5323 -1.5220 -1.5182 -1.4993 -1.4835 -1.4579 -1.4561 -1.4429 -1.4321 -1.3967 -1.3934 -1.3903 -1.3840 -1.3426 -1.3119 -1.3074 -1.2880 -1.2325 -1.2311 -1.0991 -1.0972 -1.0681 -1.0652 -1.0418 -0.9780 -0.9705 -0.9361 -0.9218 -0.9168 -0.8708 -0.8501 -0.8487 -0.8197 -0.7877 -0.7807 -0.6728 -0.6460 -0.6275 -0.6256 -0.6243 -0.6211 -0.6043 -0.5718 -0.5425 -0.5246 -0.5207 -0.5177 -0.5005 -0.4555 -0.4358 -0.4355 -0.3352 -0.3048 -0.3018 -0.2455 -0.2211 -0.2156 -0.2031 -0.1716 -0.1647 -0.1581 -0.1392 -0.1326 -0.1267 -0.1088 -0.0914 -0.0707 -0.0678 -0.0634 -0.0600 -0.0567 0.0263 0.0274 0.0373 0.0510 0.0714 0.0833 0.0887 0.0974 0.1000 0.1135 0.1172 0.1395 0.1432 0.1478 0.1647 0.1797 0.2047 0.2127 0.2135 0.2299 0.2399 0.2638 0.2693 0.2738 0.2852 0.2985 0.3548 0.3894 0.4007 0.4102 0.4231 0.4428 0.4449 0.4748 0.4938 0.5006 0.5136 0.5139 0.5158 0.5213 0.5283 0.5461 0.5489 0.6034 0.6505 0.6679 0.7077 0.7185 0.7201 0.7353 0.7475 0.7525 0.7597 0.7639 0.7690 0.7734 0.7808 0.8164 0.8447 0.8565 0.8717 0.8886 0.9250 0.9356 0.9391 0.9411 0.9514 1.0182 1.0283 1.0365 1.0396 1.0468 1.0771 1.1073 1.1163 1.1174 1.1564 1.1637 1.1683 1.1698 1.1791 1.1880 1.1888 1.1932 1.2165 1.2330 1.2375 1.2812 1.2877 1.3426 1.3437 1.3551 1.3598 1.3617 1.3675 1.3971 1.4130 1.4192 1.4203 1.4230 1.4317 1.4507 1.4595 1.4682 1.4762 1.4877 1.5250 1.5484 1.5763 1.5878 1.6045 1.6070 1.6515 1.6726 1.6740 1.6870 1.7004 1.7113 1.7123 1.7154 1.7340 1.7411 1.7432 1.7482 1.7531 1.7607 1.7738 1.7983 1.8127 1.8158 1.8235 1.8286 1.8317 1.8328 1.8416 1.8465 1.8495 1.8537 1.8617 1.8642 1.8674 1.8971 1.9320 1.9381 1.9450 2.0005 2.4252 2.5006 2.5373 2.5418 2.6634 2.9887 3.2064 3.2197 3.6466 3.6497 3.8596 3.9677 3.9836 4.0205 4.2373 4.2551 4.3346 4.3658 4.3803 4.5136 4.5263 4.5434 5.3444 5.4873 5.5773 5.5848 5.5987 5.6231 5.7590 5.9854 6.0129 6.0440 6.1742 6.4199 6.5157 6.5282 6.6458 6.7539 6.8883 6.8962 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5740 -13.5196 -7.3130 -6.9768 -6.6487 -5.9256 -5.6485 -4.3331 -3.7802 -3.7714 -3.7693 -3.7606 -3.0718 -2.9905 -2.9874 -2.9797 -2.8727 -2.5751 -2.1674 -2.1656 -2.1503 -2.1499 -2.0455 -1.9944 -1.9925 -1.9893 -1.9819 -1.9808 -1.9626 -1.9400 -1.9346 -1.9209 -1.9203 -1.8825 -1.4605 -1.4402 -1.3122 -1.2799 -1.2508 -1.2474 -1.2470 -1.2301 -1.2300 -1.1310 -1.1300 -1.1259 -1.0788 -0.9391 -0.9378 -0.9358 -0.9301 -0.9090 -0.8607 -0.8599 -0.8482 -0.7843 -0.6489 -0.6250 -0.6242 -0.6083 -0.5567 -0.5032 -0.4142 -0.4103 -0.4080 -0.4011 -0.3227 -0.3197 -0.3128 -0.3107 -0.3004 -0.2969 -0.2959 -0.2857 -0.2816 -0.2718 -0.2382 -0.2316 -0.2251 -0.1916 -0.1735 -0.1719 -0.1706 -0.1561 -0.1037 -0.1034 -0.1032 -0.1020 0.0261 0.0287 0.0302 0.0489 0.0591 0.0609 0.0621 0.0663 0.0698 0.2362 0.2381 0.2637 0.2648 0.3108 0.3377 0.3410 0.3466 0.3954 0.4042 0.4182 0.4200 0.4466 0.4505 0.4544 0.4630 0.4651 0.5480 0.5543 0.5575 0.5626 0.5713 0.5744 0.6484 0.6703 0.6739 0.6752 0.6784 0.6801 0.6823 0.7349 0.7362 0.7464 0.7640 0.8659 0.8666 0.8794 0.8948 0.8962 0.8997 0.9062 0.9191 1.0065 1.0074 1.0887 1.1311 1.2118 1.2244 1.2379 1.2454 1.2562 1.2697 1.2713 1.2718 1.2722 1.2730 1.2741 1.3054 1.3096 1.3191 1.3358 1.3360 1.3516 1.3555 1.3662 1.3963 1.4324 1.4334 1.4361 1.4386 1.4504 1.4505 1.4650 1.5083 1.5105 1.5271 1.5527 1.5548 1.5596 1.5736 1.5780 1.5800 1.5850 1.6156 1.6335 1.6355 1.6398 1.6757 1.6772 1.6799 1.6954 1.6965 1.7153 1.7195 1.7276 1.7327 1.7622 1.7788 1.7793 1.7804 1.7867 1.8369 1.8435 1.8884 1.8932 1.8944 1.9089 1.9232 1.9860 2.0085 2.0116 2.0338 2.0421 2.0442 2.0473 2.0497 2.0517 2.0592 2.0642 2.0820 2.1241 2.1271 2.1335 2.1814 2.2142 2.2516 2.3284 2.3723 2.3741 2.3964 2.4237 2.4254 2.4274 2.4374 2.4468 2.4482 2.4548 2.4566 2.4636 2.4693 2.4789 2.4796 2.5071 2.5075 2.5593 2.5786 2.5799 2.5831 2.5861 2.5882 2.5914 2.6785 2.7066 2.7070 2.7095 2.7276 2.7313 2.7378 2.7398 2.7411 2.7520 2.8758 2.9090 2.9176 2.9441 3.0225 3.0488 3.1201 3.1323 3.1342 3.1602 3.3666 3.5943 3.6039 3.6060 3.6704 3.8329 3.8353 3.8388 3.8538 4.1107 4.1176 4.1314 4.2445 4.3567 5.1139 5.2695 5.2761 5.4944 5.5321 5.5647 5.7784 6.0389 6.5125 6.6318 6.7785 6.8654 6.8942 6.9856 7.0522 7.1099 7.1393 7.1394 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5740 -13.5197 -7.3153 -6.9714 -6.3000 -5.8928 -5.3432 -5.2646 -4.3845 -4.0239 -3.5062 -3.5014 -3.1723 -2.8928 -2.8101 -2.7959 -2.7946 -2.6651 -2.4998 -2.4069 -2.4016 -2.3636 -2.0126 -2.0082 -1.9865 -1.9618 -1.9353 -1.8413 -1.7948 -1.7476 -1.7415 -1.7347 -1.5886 -1.5701 -1.4184 -1.2997 -1.2925 -1.2808 -1.2776 -1.2580 -1.1720 -1.1431 -1.1387 -1.1338 -1.1187 -1.1112 -1.0680 -0.9431 -0.9321 -0.8814 -0.8719 -0.8578 -0.8445 -0.8413 -0.8306 -0.8249 -0.8220 -0.7800 -0.7719 -0.7541 -0.7391 -0.7326 -0.6724 -0.5897 -0.5635 -0.5392 -0.4454 -0.4198 -0.4138 -0.4063 -0.3865 -0.3497 -0.3451 -0.3252 -0.3117 -0.3008 -0.2915 -0.2884 -0.2594 -0.1879 -0.0786 -0.0577 -0.0540 -0.0262 -0.0183 -0.0162 -0.0021 0.0161 0.0569 0.0672 0.0693 0.0876 0.1017 0.1049 0.1099 0.1136 0.2025 0.2072 0.2328 0.2607 0.3618 0.3747 0.3852 0.3928 0.4008 0.4039 0.4236 0.4264 0.4450 0.4491 0.4561 0.4585 0.5028 0.5229 0.5464 0.5687 0.5730 0.5775 0.6208 0.6266 0.6592 0.6624 0.6648 0.6707 0.7072 0.7230 0.7285 0.7439 0.7479 0.7655 0.8448 0.8628 0.8676 0.8883 0.8961 0.9049 0.9122 0.9410 1.0099 1.0112 1.0154 1.0541 1.0591 1.0660 1.0735 1.0778 1.0972 1.1025 1.1128 1.1204 1.1291 1.1576 1.1680 1.1767 1.1905 1.2607 1.2678 1.2777 1.2840 1.2901 1.3083 1.3329 1.3365 1.3415 1.3466 1.3585 1.4278 1.4306 1.4407 1.4594 1.4741 1.4805 1.4953 1.4999 1.5331 1.5462 1.5771 1.6174 1.6301 1.6334 1.6400 1.6566 1.6777 1.7181 1.7297 1.7311 1.7534 1.7550 1.7693 1.7930 1.8000 1.8278 1.8511 1.8754 1.8826 1.9159 1.9238 1.9249 1.9326 1.9598 1.9825 1.9864 1.9960 2.0239 2.0268 2.0508 2.0513 2.0689 2.0929 2.0996 2.1138 2.1164 2.1222 2.1313 2.1329 2.1371 2.1499 2.1728 2.2184 2.2235 2.2666 2.2697 2.2764 2.2801 2.2930 2.3099 2.3169 2.3230 2.3312 2.3403 2.3444 2.3500 2.3611 2.3675 2.3815 2.3996 2.4324 2.4369 2.4486 2.4712 2.4867 2.4955 2.4974 2.5061 2.5091 2.5206 2.5269 2.5519 2.5530 2.5886 2.5936 2.5944 2.6153 2.6603 2.7091 2.7363 2.7424 2.7843 2.8351 2.8424 2.8535 2.8656 2.8688 2.9669 2.9793 2.9840 3.0343 3.0783 3.1991 3.3689 3.7288 3.7883 3.8934 4.0464 4.0541 4.0817 4.2720 4.5101 4.8941 4.9879 5.0405 5.2804 5.3639 5.3763 5.4185 5.5100 5.5587 5.7879 5.9730 6.2385 6.2773 6.3986 6.7943 6.8691 6.8966 7.0158 7.0908 7.1824 7.3440 7.4018 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5738 -13.5205 -7.3164 -6.9715 -5.9739 -5.8490 -5.0248 -4.9537 -4.9463 -4.1197 -4.1031 -4.0510 -3.7408 -3.3589 -3.0417 -2.9542 -2.6306 -2.4508 -2.2876 -2.1825 -2.1725 -1.7862 -1.7724 -1.7655 -1.7578 -1.7445 -1.7034 -1.6880 -1.6857 -1.6573 -1.6479 -1.6041 -1.5683 -1.5391 -1.2835 -1.2778 -1.2742 -1.2630 -1.2435 -1.2417 -1.1633 -1.1506 -1.1172 -1.0975 -1.0833 -1.0758 -1.0630 -1.0465 -1.0263 -1.0200 -1.0116 -0.9839 -0.9131 -0.9122 -0.8854 -0.8643 -0.8479 -0.8270 -0.8208 -0.7565 -0.7074 -0.7032 -0.6962 -0.6627 -0.6587 -0.6414 -0.5914 -0.5729 -0.5213 -0.5069 -0.3953 -0.3923 -0.3706 -0.3494 -0.3442 -0.3060 -0.3008 -0.2984 -0.2442 -0.2212 -0.1934 -0.1520 -0.1479 -0.1349 -0.0883 -0.0783 -0.0000 0.0030 0.0607 0.0659 0.0922 0.0948 0.1411 0.1413 0.2200 0.2586 0.2878 0.2975 0.2996 0.3152 0.3276 0.3325 0.3532 0.3543 0.3753 0.4325 0.4417 0.4450 0.4499 0.4624 0.4719 0.4731 0.4757 0.4827 0.5255 0.5368 0.5774 0.6569 0.6733 0.6745 0.6989 0.7086 0.7242 0.7378 0.7487 0.7565 0.7575 0.7662 0.7846 0.7954 0.8436 0.8521 0.8712 0.8834 0.8941 0.9018 0.9103 0.9120 0.9152 0.9409 0.9494 1.0051 1.0338 1.0448 1.0514 1.0565 1.0683 1.0727 1.0801 1.0890 1.0921 1.1176 1.1220 1.1500 1.1727 1.1781 1.1821 1.2083 1.2892 1.3063 1.3369 1.3387 1.3574 1.3729 1.3811 1.3853 1.3893 1.3955 1.4180 1.4321 1.4341 1.4892 1.4899 1.5092 1.5135 1.5256 1.5486 1.5765 1.5844 1.5863 1.5878 1.6436 1.6486 1.6550 1.6587 1.6756 1.6802 1.7516 1.7890 1.7939 1.7970 1.8009 1.8166 1.8388 1.8407 1.8468 1.8582 1.8654 1.8701 1.8919 1.8952 1.9370 1.9626 1.9793 1.9825 2.0132 2.0195 2.0248 2.0572 2.0762 2.0785 2.0818 2.0908 2.0944 2.1155 2.1198 2.1295 2.1389 2.1614 2.1638 2.1859 2.2247 2.2261 2.2462 2.2989 2.3116 2.3284 2.3542 2.3763 2.4007 2.4062 2.4160 2.4266 2.4332 2.4424 2.4554 2.4588 2.4600 2.4629 2.4740 2.4966 2.5445 2.5457 2.5557 2.5639 2.5745 2.5827 2.5863 2.5929 2.6009 2.6032 2.6169 2.6240 2.6370 2.6402 2.6599 2.6680 2.7103 2.7197 2.7321 2.9465 2.9627 3.0781 3.0797 3.0877 3.3736 3.6466 3.6650 4.0963 4.1079 4.1503 4.2652 4.3621 4.3775 4.5284 4.5850 4.5972 4.6045 4.6155 4.7822 4.7891 4.8130 5.4181 5.5696 5.7504 5.8151 5.8343 5.8494 5.9048 6.1294 6.2753 6.2825 6.3164 6.5715 6.6430 6.7130 6.7497 6.7851 7.0622 7.0912 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5739 -13.5205 -7.3144 -6.9739 -6.2988 -5.8776 -5.3450 -5.2678 -4.3891 -4.0278 -3.5051 -3.4994 -3.1871 -2.8705 -2.8088 -2.7971 -2.7948 -2.6757 -2.4951 -2.4069 -2.4003 -2.3587 -2.0131 -2.0084 -1.9854 -1.9641 -1.9435 -1.8396 -1.7938 -1.7484 -1.7399 -1.7303 -1.5884 -1.5708 -1.4160 -1.2997 -1.2920 -1.2847 -1.2779 -1.2615 -1.1719 -1.1442 -1.1386 -1.1339 -1.1170 -1.1124 -1.0685 -0.9426 -0.9337 -0.8823 -0.8723 -0.8573 -0.8440 -0.8398 -0.8313 -0.8232 -0.8223 -0.7810 -0.7718 -0.7546 -0.7396 -0.7351 -0.6769 -0.5856 -0.5629 -0.5382 -0.4466 -0.4194 -0.4144 -0.4055 -0.3878 -0.3504 -0.3449 -0.3242 -0.3118 -0.3007 -0.2928 -0.2869 -0.2593 -0.1876 -0.0790 -0.0571 -0.0543 -0.0262 -0.0187 -0.0162 -0.0022 0.0159 0.0567 0.0668 0.0689 0.0878 0.1048 0.1055 0.1084 0.1121 0.2025 0.2063 0.2324 0.2603 0.3604 0.3748 0.3873 0.3915 0.3998 0.4048 0.4227 0.4276 0.4483 0.4515 0.4529 0.4568 0.5003 0.5235 0.5513 0.5687 0.5731 0.5748 0.6199 0.6278 0.6598 0.6620 0.6647 0.6715 0.7065 0.7236 0.7344 0.7372 0.7469 0.7657 0.8442 0.8629 0.8673 0.8893 0.8954 0.9062 0.9119 0.9411 1.0083 1.0132 1.0155 1.0468 1.0613 1.0667 1.0733 1.0787 1.1012 1.1028 1.1112 1.1194 1.1298 1.1582 1.1676 1.1800 1.1882 1.2627 1.2704 1.2796 1.2830 1.2869 1.3090 1.3328 1.3350 1.3375 1.3483 1.3590 1.4257 1.4342 1.4377 1.4587 1.4735 1.4807 1.4956 1.5027 1.5324 1.5458 1.5751 1.6168 1.6307 1.6354 1.6389 1.6554 1.6778 1.7120 1.7298 1.7336 1.7514 1.7562 1.7728 1.7933 1.7995 1.8291 1.8505 1.8759 1.8825 1.9100 1.9235 1.9251 1.9345 1.9594 1.9824 1.9864 1.9954 2.0246 2.0277 2.0485 2.0521 2.0661 2.0932 2.0981 2.1142 2.1171 2.1198 2.1291 2.1348 2.1373 2.1560 2.1734 2.2203 2.2239 2.2667 2.2688 2.2765 2.2803 2.2923 2.3097 2.3160 2.3212 2.3317 2.3367 2.3469 2.3550 2.3579 2.3672 2.3816 2.4004 2.4315 2.4376 2.4463 2.4721 2.4867 2.4947 2.4976 2.5053 2.5090 2.5203 2.5269 2.5520 2.5545 2.5887 2.5944 2.5960 2.6153 2.6602 2.7088 2.7363 2.7419 2.7840 2.8347 2.8428 2.8534 2.8641 2.8690 2.9623 2.9780 2.9844 3.0390 3.0821 3.1912 3.3732 3.7363 3.7776 3.8935 4.0271 4.0544 4.0894 4.2602 4.5160 4.9073 4.9731 5.0487 5.2805 5.3377 5.3710 5.3815 5.5199 5.5954 5.7398 5.9730 6.2356 6.2708 6.3800 6.7935 6.8758 6.9247 6.9940 7.1170 7.2428 7.3599 7.3866 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5738 -13.5205 -7.3163 -6.9714 -5.9706 -5.8529 -5.0283 -4.9504 -4.9468 -4.1107 -4.1053 -4.0526 -3.7467 -3.3643 -3.0188 -2.9557 -2.6622 -2.4416 -2.2810 -2.1830 -2.1687 -1.7882 -1.7733 -1.7650 -1.7577 -1.7471 -1.7033 -1.6877 -1.6839 -1.6583 -1.6465 -1.6022 -1.5683 -1.5390 -1.2836 -1.2778 -1.2743 -1.2629 -1.2443 -1.2402 -1.1623 -1.1514 -1.1188 -1.0965 -1.0829 -1.0760 -1.0644 -1.0465 -1.0256 -1.0216 -1.0108 -0.9840 -0.9133 -0.9119 -0.8858 -0.8646 -0.8476 -0.8265 -0.8211 -0.7569 -0.7080 -0.7037 -0.6972 -0.6655 -0.6583 -0.6385 -0.5851 -0.5734 -0.5209 -0.5087 -0.3979 -0.3926 -0.3705 -0.3482 -0.3462 -0.3039 -0.3013 -0.2956 -0.2445 -0.2200 -0.1921 -0.1502 -0.1474 -0.1388 -0.0891 -0.0828 0.0002 0.0021 0.0624 0.0638 0.0917 0.0957 0.1407 0.1414 0.2215 0.2586 0.2889 0.2951 0.2990 0.3169 0.3280 0.3327 0.3530 0.3543 0.3747 0.4315 0.4427 0.4463 0.4492 0.4625 0.4714 0.4726 0.4748 0.4841 0.5253 0.5367 0.5763 0.6565 0.6734 0.6745 0.6989 0.7083 0.7264 0.7366 0.7475 0.7561 0.7580 0.7663 0.7886 0.7972 0.8464 0.8521 0.8705 0.8847 0.8941 0.9038 0.9102 0.9125 0.9157 0.9369 0.9478 0.9954 1.0342 1.0459 1.0531 1.0555 1.0685 1.0754 1.0827 1.0896 1.0920 1.1252 1.1272 1.1425 1.1732 1.1783 1.1816 1.2086 1.2871 1.3061 1.3371 1.3385 1.3574 1.3749 1.3818 1.3855 1.3885 1.3938 1.4187 1.4321 1.4341 1.4814 1.4902 1.5099 1.5135 1.5259 1.5501 1.5779 1.5834 1.5854 1.5876 1.6421 1.6494 1.6537 1.6576 1.6758 1.6775 1.7441 1.7881 1.7947 1.7963 1.8015 1.8128 1.8394 1.8434 1.8471 1.8633 1.8647 1.8711 1.8928 1.8948 1.9391 1.9628 1.9793 1.9818 2.0186 2.0230 2.0301 2.0568 2.0729 2.0777 2.0828 2.0873 2.0926 2.1040 2.1284 2.1300 2.1390 2.1555 2.1660 2.1857 2.2247 2.2277 2.2460 2.3009 2.3126 2.3285 2.3528 2.3769 2.4019 2.4072 2.4156 2.4284 2.4325 2.4402 2.4554 2.4585 2.4601 2.4614 2.4743 2.4961 2.5446 2.5460 2.5561 2.5640 2.5740 2.5827 2.5864 2.5933 2.6017 2.6026 2.6168 2.6239 2.6361 2.6411 2.6568 2.6678 2.7103 2.7199 2.7304 2.9467 2.9666 3.0747 3.0798 3.0913 3.3642 3.6481 3.6624 4.0978 4.1069 4.1526 4.3034 4.3649 4.3769 4.5305 4.5816 4.5930 4.6076 4.6179 4.7399 4.7917 4.7978 5.4216 5.6236 5.7768 5.8233 5.8340 5.8483 5.9336 6.1144 6.2650 6.2811 6.2910 6.4755 6.6658 6.7200 6.7476 6.7767 7.0840 7.0860 the Fermi energy is 2.3902 ev ! total energy = -4875.93220875 Ry Harris-Foulkes estimate = -4875.93220875 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70631.00227535 Ry hartree contribution = 35853.70650806 Ry xc contribution = -2022.06755245 Ry ewald contribution = 31925.74263485 Ry Dispersion Correction = -2.25005527 Ry smearing contrib. (-TS) = -0.06146860 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell convergence has been achieved in 53 iterations negative rho (up, down): 6.243E-04 4.911E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00001779 0.00038045 0.00785663 atom 2 type 1 force = -0.00038899 -0.00004668 0.00779743 atom 3 type 1 force = -0.00006483 0.00004623 0.00599966 atom 4 type 1 force = 0.00000744 0.00000774 0.00737793 atom 5 type 1 force = 0.00181858 0.00037488 -0.01338873 atom 6 type 1 force = 0.00096973 -0.00025284 -0.01384013 atom 7 type 1 force = -0.00183381 0.00061519 0.00204059 atom 8 type 1 force = -0.00108640 0.00067676 0.00008421 atom 9 type 1 force = -0.00059190 -0.00037510 -0.00077030 atom 10 type 1 force = 0.00081413 0.00169079 -0.00039973 atom 11 type 1 force = -0.00128676 -0.00036514 0.00102301 atom 12 type 1 force = 0.00049980 0.00029797 -0.00009166 atom 13 type 1 force = -0.00000460 -0.00034217 0.00785703 atom 14 type 1 force = 0.00024807 0.00000097 0.00780899 atom 15 type 1 force = -0.00002914 -0.00009661 0.00621592 atom 16 type 1 force = 0.00004772 0.00002241 0.00628376 atom 17 type 1 force = 0.00111127 -0.00076959 -0.01364381 atom 18 type 1 force = 0.00174338 -0.00023580 -0.01294444 atom 19 type 1 force = -0.00062408 -0.00004595 0.00042329 atom 20 type 1 force = -0.00014622 0.00001379 -0.00084335 atom 21 type 1 force = -0.00062055 -0.00122032 -0.00006018 atom 22 type 1 force = -0.00020552 0.00053055 -0.00051563 atom 23 type 1 force = -0.00118724 -0.00026261 -0.00006915 atom 24 type 1 force = -0.00091065 0.00060994 0.00020019 atom 25 type 1 force = 0.00003734 -0.00026948 0.00781361 atom 26 type 1 force = 0.00041801 -0.00001406 0.00783097 atom 27 type 1 force = 0.00011587 0.00006221 0.00634179 atom 28 type 1 force = 0.00010164 0.00001689 0.00634173 atom 29 type 1 force = 0.00059160 -0.00086264 -0.01239731 atom 30 type 1 force = 0.00141703 0.00051260 -0.01354773 atom 31 type 1 force = 0.00067148 0.00007867 -0.00197135 atom 32 type 1 force = -0.00055041 0.00314569 0.00093830 atom 33 type 1 force = -0.00005612 -0.00017266 -0.00273402 atom 34 type 1 force = 0.00041875 0.00059566 -0.00200565 atom 35 type 1 force = -0.00036319 -0.00093252 0.00118291 atom 36 type 1 force = -0.00103512 0.00028905 0.00010278 atom 37 type 1 force = 0.00003290 0.00025640 0.00777657 atom 38 type 1 force = -0.00022376 0.00001596 0.00784846 atom 39 type 1 force = 0.00007402 -0.00009340 0.00627579 atom 40 type 1 force = 0.00005533 0.00000924 0.00636274 atom 41 type 1 force = 0.00107807 -0.00067151 -0.01339105 atom 42 type 1 force = 0.00082820 -0.00068815 -0.01249112 atom 43 type 1 force = 0.00048888 -0.00143833 0.00138908 atom 44 type 1 force = -0.00071877 0.00088325 0.00060779 atom 45 type 1 force = -0.00160121 0.00018345 -0.00033914 atom 46 type 1 force = -0.00236542 0.00139988 -0.00293364 atom 47 type 1 force = 0.00015119 -0.00029989 -0.00165344 atom 48 type 1 force = -0.00042338 0.00228392 -0.00064021 atom 49 type 2 force = 0.00130595 0.00041671 0.00005682 atom 50 type 2 force = -0.00117647 -0.00590631 0.00183857 atom 51 type 3 force = 0.00008447 -0.00092957 -0.00148291 atom 52 type 3 force = 0.00060598 0.00206952 -0.00187580 atom 53 type 3 force = 0.00115594 -0.00010572 0.00053604 atom 54 type 3 force = 0.00058398 -0.00108974 -0.00018212 Total force = 0.012018 Total SCF correction = 0.000024 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.243E-04 4.911E-04 total stress (Ry/bohr**3) (kbar) P= -28.55 -0.00025331 0.00000008 -0.00000461 -37.26 0.01 -0.68 0.00000008 -0.00025473 -0.00000365 0.01 -37.47 -0.54 -0.00000461 -0.00000365 -0.00007429 -0.68 -0.54 -10.93 number of scf cycles = 59 number of bfgs steps = 58 energy old = -4875.9320211730 Ry energy new = -4875.9322087462 Ry CASE: energy _new < energy _old new trust radius = 0.0313920928 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.771880854 3.515809957 5.206787021 Ni 3.529013110 1.760056958 5.208431794 Ni 3.536484446 3.505441275 6.928675166 Ni 1.788358435 1.760731858 6.929584714 Ni 1.766695417 3.554596050 8.565648388 Ni 3.521845955 1.758639872 8.732280326 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.772710635 7.039524205 5.210333687 Ni 3.531831269 5.279308950 5.210955882 Ni 3.536024073 7.059282725 6.936359126 Ni 1.781140175 5.283033961 6.906928705 Ni 1.754441152 7.021464529 8.595688319 Ni 3.538671176 5.289194315 8.598206918 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.283138960 3.515077735 5.215128829 Ni 7.040966372 1.755132480 5.209893270 Ni 7.045125973 3.514687871 6.914797584 Ni 5.268213302 1.758825518 6.943844425 Ni 5.304685184 3.531593338 8.597322172 Ni 7.057108328 1.768614203 8.601056540 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.283369623 7.039010167 5.210789845 Ni 7.043604964 5.276854412 5.207169919 Ni 7.046971515 7.040852869 6.919466315 Ni 5.290307417 5.278070742 6.925028734 Ni 5.310093024 7.029320717 8.610497662 Ni 7.051379654 5.271742461 8.600539363 N 3.432463816 1.768038506 10.749249876 N 2.354655176 2.559845324 11.334831910 H 4.316285190 2.176499967 11.071786262 H 3.404228290 0.783166440 11.052308038 H 2.162225375 2.208946999 12.282738877 H 1.521077760 2.346025899 10.758778462 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001038 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001035 negative rho (up, down): 6.359E-04 4.967E-04 total cpu time spent up to now is 4364.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 1.0 negative rho (up, down): 7.385E-04 5.834E-04 total cpu time spent up to now is 4393.6 secs total energy = -4875.93238556 Ry Harris-Foulkes estimate = -4875.93244475 Ry estimated scf accuracy < 0.00037621 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 2.0 negative rho (up, down): 7.152E-04 5.578E-04 total cpu time spent up to now is 4401.6 secs total energy = -4875.93209349 Ry Harris-Foulkes estimate = -4875.93268183 Ry estimated scf accuracy < 0.04512475 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 1.0 negative rho (up, down): 7.029E-04 5.451E-04 total cpu time spent up to now is 4408.7 secs total energy = -4875.93227565 Ry Harris-Foulkes estimate = -4875.93253732 Ry estimated scf accuracy < 0.01988176 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 1.0 negative rho (up, down): 6.962E-04 5.388E-04 total cpu time spent up to now is 4415.8 secs total energy = -4875.93236239 Ry Harris-Foulkes estimate = -4875.93245907 Ry estimated scf accuracy < 0.00380642 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 1.0 negative rho (up, down): 6.756E-04 5.225E-04 total cpu time spent up to now is 4422.9 secs total energy = -4875.93239840 Ry Harris-Foulkes estimate = -4875.93243022 Ry estimated scf accuracy < 0.00065395 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 1.1 negative rho (up, down): 6.477E-04 5.055E-04 total cpu time spent up to now is 4430.1 secs total energy = -4875.93239016 Ry Harris-Foulkes estimate = -4875.93244969 Ry estimated scf accuracy < 0.00107715 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 2.0 negative rho (up, down): 6.414E-04 5.005E-04 total cpu time spent up to now is 4437.9 secs total energy = -4875.93241574 Ry Harris-Foulkes estimate = -4875.93243389 Ry estimated scf accuracy < 0.00030514 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 1.0 negative rho (up, down): 6.364E-04 4.971E-04 total cpu time spent up to now is 4444.9 secs total energy = -4875.93242566 Ry Harris-Foulkes estimate = -4875.93242838 Ry estimated scf accuracy < 0.00004734 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.58E-09, avg # of iterations = 1.0 negative rho (up, down): 6.315E-04 4.954E-04 total cpu time spent up to now is 4452.0 secs total energy = -4875.93242664 Ry Harris-Foulkes estimate = -4875.93243130 Ry estimated scf accuracy < 0.00009948 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.58E-09, avg # of iterations = 1.0 negative rho (up, down): 6.298E-04 4.931E-04 total cpu time spent up to now is 4459.2 secs total energy = -4875.93242849 Ry Harris-Foulkes estimate = -4875.93243070 Ry estimated scf accuracy < 0.00002658 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.926E-04 total cpu time spent up to now is 4466.3 secs total energy = -4875.93242989 Ry Harris-Foulkes estimate = -4875.93243055 Ry estimated scf accuracy < 0.00001583 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 1.0 negative rho (up, down): 6.258E-04 4.920E-04 total cpu time spent up to now is 4473.4 secs total energy = -4875.93242972 Ry Harris-Foulkes estimate = -4875.93243135 Ry estimated scf accuracy < 0.00002537 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.914E-04 total cpu time spent up to now is 4480.6 secs total energy = -4875.93242715 Ry Harris-Foulkes estimate = -4875.93243425 Ry estimated scf accuracy < 0.00084998 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.907E-04 total cpu time spent up to now is 4487.8 secs total energy = -4875.93243058 Ry Harris-Foulkes estimate = -4875.93243102 Ry estimated scf accuracy < 0.00000760 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.906E-04 total cpu time spent up to now is 4494.8 secs total energy = -4875.93242974 Ry Harris-Foulkes estimate = -4875.93243210 Ry estimated scf accuracy < 0.00011078 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 1.0 negative rho (up, down): 6.235E-04 4.902E-04 total cpu time spent up to now is 4502.0 secs total energy = -4875.93243077 Ry Harris-Foulkes estimate = -4875.93243122 Ry estimated scf accuracy < 0.00000986 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.903E-04 total cpu time spent up to now is 4509.2 secs total energy = -4875.93243083 Ry Harris-Foulkes estimate = -4875.93243122 Ry estimated scf accuracy < 0.00000769 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.902E-04 total cpu time spent up to now is 4516.3 secs total energy = -4875.93243101 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000168 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.901E-04 total cpu time spent up to now is 4523.5 secs total energy = -4875.93243103 Ry Harris-Foulkes estimate = -4875.93243110 Ry estimated scf accuracy < 0.00000070 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.903E-04 total cpu time spent up to now is 4530.7 secs total energy = -4875.93243102 Ry Harris-Foulkes estimate = -4875.93243115 Ry estimated scf accuracy < 0.00000289 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.0 negative rho (up, down): 6.226E-04 4.901E-04 total cpu time spent up to now is 4538.6 secs total energy = -4875.93243108 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.901E-04 total cpu time spent up to now is 4545.8 secs total energy = -4875.93243109 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.900E-04 total cpu time spent up to now is 4552.9 secs total energy = -4875.93243105 Ry Harris-Foulkes estimate = -4875.93243114 Ry estimated scf accuracy < 0.00000776 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.901E-04 total cpu time spent up to now is 4560.0 secs total energy = -4875.93243108 Ry Harris-Foulkes estimate = -4875.93243113 Ry estimated scf accuracy < 0.00000314 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.900E-04 total cpu time spent up to now is 4567.3 secs total energy = -4875.93243109 Ry Harris-Foulkes estimate = -4875.93243112 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.900E-04 total cpu time spent up to now is 4574.4 secs total energy = -4875.93243109 Ry Harris-Foulkes estimate = -4875.93243112 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.900E-04 total cpu time spent up to now is 4581.5 secs total energy = -4875.93243110 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.900E-04 total cpu time spent up to now is 4588.6 secs total energy = -4875.93243110 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.900E-04 total cpu time spent up to now is 4595.8 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.900E-04 total cpu time spent up to now is 4602.9 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4610.1 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4617.2 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4624.3 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4631.5 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4638.7 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4645.7 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4652.9 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4660.0 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4667.1 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4674.1 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4681.3 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4688.4 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 6.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4695.5 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4702.6 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4709.8 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4716.8 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 9.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4724.0 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4731.1 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.80E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4738.4 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4745.5 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4752.6 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4759.7 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4766.8 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4773.9 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4781.0 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4788.1 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4795.1 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4802.3 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 4.7E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4809.4 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 4.1E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4816.5 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 4.8E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4823.6 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 4.2E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4830.7 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 3.6E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4837.9 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4845.0 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 8.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4852.1 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4859.1 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4866.2 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 4.5E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 total cpu time spent up to now is 4873.3 secs total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.899E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7298 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6626 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6654 constr: 0.0000 atom: 5 charge: 7.6870 magn: 0.6260 constr: 0.0000 atom: 6 charge: 7.6870 magn: 0.6308 constr: 0.0000 atom: 7 charge: 7.6921 magn: 0.6188 constr: 0.0000 atom: 8 charge: 7.6928 magn: 0.6319 constr: 0.0000 atom: 9 charge: 7.6878 magn: 0.6474 constr: 0.0000 atom: 10 charge: 7.6874 magn: 0.6486 constr: 0.0000 atom: 11 charge: 7.6759 magn: 0.7089 constr: 0.0000 atom: 12 charge: 7.6650 magn: 0.5943 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7311 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6618 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6554 constr: 0.0000 atom: 17 charge: 7.6871 magn: 0.6290 constr: 0.0000 atom: 18 charge: 7.6869 magn: 0.6185 constr: 0.0000 atom: 19 charge: 7.6923 magn: 0.6199 constr: 0.0000 atom: 20 charge: 7.6912 magn: 0.6314 constr: 0.0000 atom: 21 charge: 7.6874 magn: 0.6485 constr: 0.0000 atom: 22 charge: 7.6908 magn: 0.6452 constr: 0.0000 atom: 23 charge: 7.6809 magn: 0.7117 constr: 0.0000 atom: 24 charge: 7.6798 magn: 0.7081 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7330 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6619 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6560 constr: 0.0000 atom: 29 charge: 7.6868 magn: 0.6204 constr: 0.0000 atom: 30 charge: 7.6870 magn: 0.6325 constr: 0.0000 atom: 31 charge: 7.6922 magn: 0.6190 constr: 0.0000 atom: 32 charge: 7.6911 magn: 0.6335 constr: 0.0000 atom: 33 charge: 7.6899 magn: 0.6484 constr: 0.0000 atom: 34 charge: 7.6875 magn: 0.6453 constr: 0.0000 atom: 35 charge: 7.6859 magn: 0.7118 constr: 0.0000 atom: 36 charge: 7.6801 magn: 0.6916 constr: 0.0000 atom: 37 charge: 7.6777 magn: 0.7326 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6610 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6541 constr: 0.0000 atom: 41 charge: 7.6871 magn: 0.6219 constr: 0.0000 atom: 42 charge: 7.6868 magn: 0.6203 constr: 0.0000 atom: 43 charge: 7.6928 magn: 0.6210 constr: 0.0000 atom: 44 charge: 7.6919 magn: 0.6327 constr: 0.0000 atom: 45 charge: 7.6892 magn: 0.6488 constr: 0.0000 atom: 46 charge: 7.6886 magn: 0.6500 constr: 0.0000 atom: 47 charge: 7.6821 magn: 0.7172 constr: 0.0000 atom: 48 charge: 7.6763 magn: 0.7191 constr: 0.0000 atom: 49 charge: 1.1633 magn: 0.0061 constr: 0.0000 atom: 50 charge: 1.1554 magn: -0.0013 constr: 0.0000 atom: 51 charge: 0.2547 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5359 magn: -0.0000 constr: 0.0000 atom: 53 charge: 0.2788 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.5770 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 4880.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5844 -13.5167 -7.3107 -6.9821 -6.6008 -5.9194 -5.6088 -4.3015 -3.7759 -3.7634 -3.7622 -3.7532 -3.1074 -3.0113 -3.0098 -3.0013 -2.9212 -2.6808 -2.5090 -2.5027 -2.4977 -2.4974 -2.3232 -2.2930 -2.2909 -2.2391 -2.2390 -2.2320 -2.1898 -2.1894 -2.1034 -2.1021 -2.0983 -2.0282 -1.8500 -1.8385 -1.8296 -1.7944 -1.7942 -1.6164 -1.5679 -1.5651 -1.5649 -1.4975 -1.4459 -1.4456 -1.4409 -1.4270 -1.4264 -1.4129 -1.3070 -1.3051 -1.2983 -1.2945 -1.2781 -1.2719 -1.1032 -1.0088 -1.0065 -1.0047 -1.0019 -1.0011 -0.9956 -0.9941 -0.9927 -0.8641 -0.8619 -0.8616 -0.8542 -0.8528 -0.8505 -0.8414 -0.8399 -0.8362 -0.8313 -0.7779 -0.7753 -0.7731 -0.7713 -0.7556 -0.7523 -0.7499 -0.7209 -0.6563 -0.6561 -0.6548 -0.6522 -0.6247 -0.5731 -0.4829 -0.4793 -0.4786 -0.4546 -0.4235 -0.4210 -0.4187 -0.4167 -0.2895 -0.2861 -0.2843 -0.2803 -0.2597 -0.2291 -0.2231 -0.2139 -0.2004 -0.1436 -0.1301 -0.1272 -0.1241 -0.1229 -0.1210 -0.1168 -0.1167 -0.0552 -0.0498 -0.0481 -0.0369 -0.0199 -0.0044 -0.0022 0.0075 0.0105 0.0875 0.0991 0.1066 0.1077 0.1113 0.1160 0.1341 0.1524 0.2544 0.2546 0.2572 0.2806 0.2953 0.2965 0.4452 0.4470 0.4559 0.4696 0.4772 0.5363 0.5550 0.5557 0.5558 0.5560 0.5766 0.5799 0.6100 0.6190 0.6252 0.6265 0.6373 0.6480 0.6486 0.6581 0.6729 0.7280 0.7294 0.7474 0.7746 0.7775 0.7835 0.8089 0.8312 0.8333 0.8358 0.8432 0.8619 0.8677 0.8692 0.8701 0.8720 0.9052 0.9090 0.9354 0.9379 0.9509 0.9593 0.9624 0.9643 0.9762 0.9791 1.0248 1.0481 1.0491 1.0506 1.0742 1.0751 1.0777 1.0849 1.0982 1.1245 1.1296 1.1304 1.1373 1.1912 1.2280 1.2379 1.2451 1.2793 1.2828 1.2981 1.3007 1.3047 1.3051 1.3082 1.3109 1.3118 1.3202 1.4092 1.4609 1.4642 1.4647 1.4807 1.4984 1.4999 1.5051 1.5230 1.5625 1.5749 1.6130 1.6139 1.6399 1.6482 1.6497 1.6499 1.6626 1.6666 1.6689 1.7046 1.7048 1.7239 1.7340 1.7352 1.7945 1.8001 1.8024 1.8168 1.8184 1.8230 1.8243 1.8286 1.8310 1.8327 1.8522 1.9248 1.9252 1.9333 1.9382 1.9431 1.9440 1.9501 1.9507 1.9748 1.9748 2.0225 2.2091 2.2110 2.5470 2.5555 2.5605 2.5972 2.6045 2.6092 2.6221 2.7062 3.1732 3.1871 3.1910 3.2020 3.2894 3.3352 3.3439 3.3649 3.3692 3.6779 3.6865 3.6995 3.8872 4.3234 5.1010 5.2399 5.2497 5.2571 5.2871 5.3162 5.5567 6.0424 6.5020 6.5507 6.6890 6.7827 6.8089 6.8932 6.9332 6.9404 6.9405 7.0858 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5844 -13.5168 -7.3129 -6.9777 -6.2528 -5.8925 -5.2986 -5.2223 -4.3517 -3.9986 -3.5162 -3.5101 -3.1824 -2.9603 -2.8884 -2.8777 -2.8708 -2.7499 -2.6266 -2.6172 -2.5773 -2.5359 -2.3333 -2.3193 -2.2750 -2.1947 -2.1654 -2.1150 -2.1102 -2.0069 -1.9860 -1.9771 -1.9627 -1.9254 -1.7835 -1.7328 -1.7132 -1.6907 -1.6803 -1.6548 -1.6391 -1.6325 -1.6199 -1.5278 -1.5027 -1.4399 -1.4060 -1.4006 -1.3979 -1.3953 -1.3848 -1.3605 -1.3437 -1.3026 -1.2963 -1.2843 -1.2528 -1.2430 -1.2216 -1.2077 -1.2030 -1.1925 -1.1394 -1.1249 -1.1133 -1.0367 -0.9547 -0.9474 -0.8800 -0.8756 -0.8367 -0.8265 -0.8245 -0.8216 -0.8128 -0.8096 -0.8058 -0.7984 -0.7524 -0.6591 -0.6409 -0.6012 -0.5993 -0.5738 -0.5630 -0.5446 -0.5209 -0.5176 -0.4610 -0.4516 -0.4251 -0.4216 -0.4203 -0.4166 -0.3949 -0.3886 -0.3683 -0.3540 -0.3167 -0.2808 -0.2751 -0.2097 -0.1676 -0.1636 -0.1462 -0.1444 -0.1401 -0.1335 -0.1180 -0.1166 -0.1094 -0.1005 -0.0615 -0.0502 -0.0221 -0.0026 0.0055 0.0287 0.0313 0.0563 0.0709 0.0821 0.0873 0.0921 0.0966 0.1008 0.1329 0.1445 0.1947 0.2061 0.2188 0.2227 0.2283 0.2394 0.2507 0.2544 0.2785 0.2848 0.3007 0.3918 0.4001 0.4187 0.4271 0.4446 0.4479 0.4535 0.4625 0.4651 0.4690 0.4904 0.4982 0.5025 0.5326 0.5365 0.5983 0.6573 0.6633 0.6782 0.6861 0.6896 0.7071 0.7079 0.7169 0.7177 0.7217 0.7311 0.7422 0.7671 0.8462 0.8625 0.8663 0.8676 0.9051 0.9148 0.9191 0.9302 0.9857 0.9924 0.9933 1.0065 1.0230 1.0398 1.0643 1.0832 1.0886 1.1090 1.1129 1.1287 1.1742 1.1877 1.2077 1.2145 1.2222 1.2338 1.2472 1.2490 1.2609 1.2730 1.2784 1.2852 1.3018 1.3156 1.3389 1.3453 1.3491 1.3564 1.3620 1.3688 1.3830 1.4397 1.4452 1.4568 1.4615 1.4709 1.4753 1.4797 1.4847 1.5150 1.5336 1.5344 1.5634 1.5641 1.5697 1.5735 1.6094 1.6296 1.6354 1.6410 1.6435 1.6469 1.6625 1.6658 1.6709 1.6809 1.6886 1.6939 1.7052 1.7233 1.7301 1.7457 1.7489 1.7551 1.7578 1.7620 1.7696 1.7898 1.7919 1.8249 1.8291 1.8362 1.8367 1.8525 1.8719 1.9257 1.9466 1.9536 1.9786 1.9859 2.0479 2.2248 2.2315 2.2722 2.2780 2.4258 2.4320 2.4745 2.5067 2.5148 2.6941 2.9030 3.4562 3.5040 3.6629 3.6902 3.7211 3.8024 4.0034 4.1325 4.6801 4.7583 4.9616 5.0337 5.0396 5.0692 5.2535 5.3111 5.4108 5.6202 5.7587 6.1322 6.2204 6.3948 6.6062 6.7903 6.8583 6.9339 6.9985 7.0624 7.2630 7.3040 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5843 -13.5176 -7.3139 -6.9780 -5.9428 -5.8363 -4.9844 -4.9173 -4.9092 -4.1034 -4.0862 -4.0422 -3.7296 -3.4101 -3.0937 -3.0051 -2.7530 -2.6105 -2.4155 -2.3542 -2.3447 -2.1114 -2.0895 -2.0883 -2.0812 -2.0367 -2.0054 -1.9818 -1.9491 -1.9436 -1.9179 -1.9071 -1.8717 -1.8340 -1.6973 -1.6922 -1.6718 -1.6603 -1.6305 -1.6290 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0.8425 0.8577 0.8712 0.8882 0.9208 0.9357 0.9367 0.9406 0.9510 1.0170 1.0273 1.0367 1.0378 1.0455 1.0772 1.1062 1.1144 1.1168 1.1588 1.1645 1.1671 1.1687 1.1809 1.1825 1.1875 1.1914 1.2174 1.2329 1.2363 1.2791 1.2863 1.3398 1.3421 1.3511 1.3554 1.3617 1.3636 1.3954 1.4065 1.4169 1.4190 1.4209 1.4373 1.4494 1.4589 1.4679 1.4820 1.4863 1.5237 1.5474 1.5737 1.5863 1.6007 1.6050 1.6499 1.6719 1.6728 1.6897 1.6987 1.7087 1.7115 1.7140 1.7310 1.7399 1.7416 1.7464 1.7530 1.7595 1.7747 1.7977 1.8111 1.8145 1.8216 1.8266 1.8308 1.8313 1.8403 1.8456 1.8478 1.8521 1.8607 1.8626 1.8655 1.8958 1.9307 1.9384 1.9437 1.9996 2.4263 2.4964 2.5376 2.5394 2.6576 2.9994 3.2036 3.2213 3.6436 3.6491 3.8555 3.9647 3.9824 3.9841 4.2332 4.2618 4.3385 4.3585 4.3670 4.5215 4.5239 4.5998 5.3361 5.4355 5.5740 5.5830 5.5945 5.6236 5.7039 6.0075 6.0121 6.0420 6.2147 6.4720 6.5163 6.5578 6.6140 6.7413 6.8810 6.8910 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5843 -13.5175 -7.3120 -6.9801 -6.2513 -5.8786 -5.3005 -5.2250 -4.3562 -4.0022 -3.5144 -3.5089 -3.1970 -2.9405 -2.8884 -2.8771 -2.8708 -2.7572 -2.6263 -2.6171 -2.5772 -2.5269 -2.3330 -2.3198 -2.2727 -2.1938 -2.1718 -2.1158 -2.1119 -2.0071 -1.9865 -1.9769 -1.9635 -1.9194 -1.7808 -1.7334 -1.7134 -1.6907 -1.6803 -1.6538 -1.6440 -1.6329 -1.6202 -1.5273 -1.5062 -1.4409 -1.4054 -1.4012 -1.3984 -1.3945 -1.3827 -1.3603 -1.3440 -1.3029 -1.2958 -1.2850 -1.2536 -1.2428 -1.2217 -1.2094 -1.2033 -1.1929 -1.1411 -1.1253 -1.1130 -1.0369 -0.9549 -0.9470 -0.8797 -0.8760 -0.8354 -0.8278 -0.8243 -0.8208 -0.8136 -0.8108 -0.8069 -0.7980 -0.7529 -0.6583 -0.6404 -0.6019 -0.5942 -0.5743 -0.5629 -0.5445 -0.5209 -0.5166 -0.4611 -0.4536 -0.4251 -0.4216 -0.4204 -0.4160 -0.3954 -0.3891 -0.3682 -0.3555 -0.3176 -0.2809 -0.2749 -0.2103 -0.1689 -0.1632 -0.1460 -0.1431 -0.1413 -0.1329 -0.1174 -0.1147 -0.1106 -0.1032 -0.0626 -0.0523 -0.0195 -0.0036 0.0049 0.0291 0.0312 0.0588 0.0695 0.0817 0.0885 0.0925 0.0954 0.1004 0.1337 0.1426 0.1936 0.2068 0.2192 0.2225 0.2289 0.2394 0.2513 0.2543 0.2786 0.2854 0.3002 0.3914 0.4003 0.4192 0.4272 0.4462 0.4472 0.4524 0.4633 0.4657 0.4679 0.4894 0.4997 0.5012 0.5341 0.5371 0.5975 0.6584 0.6670 0.6781 0.6850 0.6900 0.7057 0.7092 0.7159 0.7184 0.7222 0.7304 0.7430 0.7636 0.8455 0.8613 0.8669 0.8678 0.9054 0.9121 0.9194 0.9344 0.9842 0.9922 0.9932 1.0065 1.0229 1.0401 1.0656 1.0863 1.0877 1.1043 1.1151 1.1282 1.1742 1.1879 1.2070 1.2153 1.2231 1.2329 1.2481 1.2503 1.2609 1.2723 1.2788 1.2851 1.2963 1.3155 1.3386 1.3452 1.3487 1.3562 1.3617 1.3694 1.3832 1.4387 1.4458 1.4543 1.4618 1.4704 1.4756 1.4788 1.4849 1.5152 1.5342 1.5388 1.5634 1.5641 1.5697 1.5730 1.6092 1.6306 1.6351 1.6407 1.6430 1.6472 1.6613 1.6646 1.6713 1.6813 1.6888 1.6947 1.7055 1.7218 1.7305 1.7459 1.7487 1.7545 1.7572 1.7622 1.7696 1.7860 1.7919 1.8259 1.8307 1.8361 1.8371 1.8523 1.8722 1.9266 1.9463 1.9533 1.9804 1.9861 2.0478 2.2242 2.2326 2.2723 2.2775 2.4229 2.4351 2.4626 2.5099 2.5234 2.6880 2.9072 3.4657 3.4924 3.6662 3.6845 3.7197 3.7899 3.9903 4.1430 4.6922 4.7437 4.9719 5.0329 5.0379 5.0703 5.1877 5.3269 5.4211 5.6000 5.7589 6.1315 6.1891 6.3778 6.6023 6.8198 6.8712 6.9160 6.9964 7.1301 7.2709 7.3037 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5843 -13.5175 -7.3138 -6.9779 -5.9386 -5.8411 -4.9877 -4.9137 -4.9100 -4.0946 -4.0883 -4.0438 -3.7354 -3.4151 -3.0718 -3.0060 -2.7813 -2.6027 -2.4125 -2.3544 -2.3407 -2.1115 -2.0896 -2.0887 -2.0812 -2.0339 -2.0065 -1.9844 -1.9490 -1.9440 -1.9183 -1.9042 -1.8717 -1.8340 -1.6980 -1.6924 -1.6707 -1.6611 -1.6299 -1.6287 -1.6092 -1.5550 -1.5421 -1.5327 -1.5229 -1.5193 -1.4997 -1.4840 -1.4591 -1.4571 -1.4443 -1.4328 -1.3978 -1.3948 -1.3915 -1.3852 -1.3435 -1.3132 -1.3090 -1.2887 -1.2338 -1.2326 -1.0999 -1.0982 -1.0695 -1.0658 -1.0432 -0.9785 -0.9717 -0.9369 -0.9219 -0.9177 -0.8710 -0.8512 -0.8492 -0.8212 -0.7882 -0.7818 -0.6676 -0.6466 -0.6285 -0.6269 -0.6252 -0.6219 -0.6055 -0.5703 -0.5437 -0.5248 -0.5222 -0.5186 -0.4971 -0.4570 -0.4370 -0.4368 -0.3356 -0.3060 -0.3034 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1.7471 1.7518 1.7596 1.7727 1.7969 1.8113 1.8145 1.8223 1.8272 1.8304 1.8316 1.8403 1.8454 1.8481 1.8524 1.8600 1.8629 1.8659 1.8960 1.9308 1.9369 1.9437 1.9989 2.4241 2.4991 2.5358 2.5406 2.6614 2.9875 3.2057 3.2185 3.6453 3.6482 3.8585 3.9665 3.9826 4.0191 4.2362 4.2534 4.3334 4.3648 4.3786 4.5125 4.5250 4.5429 5.3450 5.4866 5.5753 5.5841 5.5984 5.6220 5.7586 5.9846 6.0117 6.0426 6.1733 6.4204 6.5150 6.5272 6.6465 6.7550 6.8870 6.8946 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5753 -13.5132 -7.3064 -6.9776 -6.6505 -5.9283 -5.6495 -4.3342 -3.7822 -3.7724 -3.7711 -3.7625 -3.0716 -2.9903 -2.9887 -2.9805 -2.8739 -2.5742 -2.1691 -2.1675 -2.1517 -2.1513 -2.0462 -1.9955 -1.9937 -1.9900 -1.9829 -1.9825 -1.9642 -1.9417 -1.9365 -1.9224 -1.9216 -1.8833 -1.4613 -1.4414 -1.3129 -1.2810 -1.2500 -1.2489 -1.2485 -1.2314 -1.2314 -1.1321 -1.1314 -1.1281 -1.0801 -0.9404 -0.9374 -0.9365 -0.9310 -0.9105 -0.8615 -0.8607 -0.8478 -0.7857 -0.6451 -0.6262 -0.6242 -0.6095 -0.5497 -0.5042 -0.4162 -0.4116 -0.4098 -0.4030 -0.3235 -0.3212 -0.3138 -0.3117 -0.3022 -0.2985 -0.2971 -0.2875 -0.2846 -0.2731 -0.2388 -0.2289 -0.2252 -0.1922 -0.1748 -0.1731 -0.1723 -0.1561 -0.1050 -0.1048 -0.1046 -0.1033 0.0240 0.0278 0.0298 0.0475 0.0581 0.0602 0.0609 0.0652 0.0679 0.2352 0.2366 0.2627 0.2633 0.3097 0.3364 0.3406 0.3463 0.3948 0.4037 0.4176 0.4182 0.4453 0.4497 0.4541 0.4620 0.4636 0.5469 0.5532 0.5548 0.5600 0.5707 0.5736 0.6483 0.6694 0.6713 0.6737 0.6768 0.6787 0.6809 0.7335 0.7348 0.7449 0.7626 0.8647 0.8670 0.8772 0.8938 0.8956 0.8977 0.9057 0.9179 1.0056 1.0067 1.0875 1.1320 1.2118 1.2277 1.2356 1.2441 1.2569 1.2662 1.2687 1.2700 1.2708 1.2709 1.2717 1.3059 1.3088 1.3177 1.3344 1.3346 1.3507 1.3539 1.3650 1.3959 1.4318 1.4323 1.4342 1.4379 1.4488 1.4497 1.4633 1.5062 1.5088 1.5264 1.5515 1.5535 1.5580 1.5723 1.5771 1.5787 1.5837 1.6139 1.6321 1.6334 1.6387 1.6738 1.6761 1.6787 1.6948 1.6950 1.7137 1.7184 1.7276 1.7312 1.7609 1.7775 1.7781 1.7792 1.7851 1.8362 1.8421 1.8880 1.8920 1.8937 1.9070 1.9220 1.9849 2.0074 2.0111 2.0334 2.0407 2.0431 2.0455 2.0493 2.0500 2.0572 2.0625 2.0809 2.1229 2.1257 2.1322 2.1803 2.2129 2.2497 2.3273 2.3710 2.3728 2.3952 2.4221 2.4241 2.4255 2.4368 2.4453 2.4473 2.4537 2.4552 2.4615 2.4673 2.4780 2.4784 2.5060 2.5063 2.5580 2.5778 2.5787 2.5816 2.5845 2.5869 2.5891 2.6778 2.7055 2.7059 2.7076 2.7260 2.7297 2.7366 2.7388 2.7398 2.7503 2.8757 2.9078 2.9167 2.9413 3.0218 3.0475 3.1189 3.1306 3.1332 3.1580 3.3655 3.5930 3.6028 3.6050 3.6689 3.8323 3.8341 3.8370 3.8519 4.1095 4.1169 4.1298 4.2430 4.3566 5.1146 5.2681 5.2748 5.4922 5.5309 5.5642 5.7774 6.0396 6.5127 6.6308 6.7799 6.8651 6.8957 6.9849 7.0521 7.1104 7.1380 7.1381 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5752 -13.5133 -7.3086 -6.9723 -6.3018 -5.8957 -5.3438 -5.2664 -4.3852 -4.0249 -3.5080 -3.5029 -3.1731 -2.8924 -2.8106 -2.7975 -2.7964 -2.6656 -2.5005 -2.4080 -2.4030 -2.3648 -2.0138 -2.0095 -1.9875 -1.9633 -1.9368 -1.8422 -1.7954 -1.7491 -1.7428 -1.7360 -1.5901 -1.5712 -1.4193 -1.3009 -1.2935 -1.2824 -1.2791 -1.2589 -1.1736 -1.1441 -1.1400 -1.1354 -1.1195 -1.1122 -1.0683 -0.9443 -0.9332 -0.8825 -0.8730 -0.8599 -0.8451 -0.8422 -0.8321 -0.8258 -0.8238 -0.7792 -0.7726 -0.7551 -0.7396 -0.7332 -0.6728 -0.5803 -0.5635 -0.5400 -0.4467 -0.4206 -0.4142 -0.4072 -0.3877 -0.3509 -0.3468 -0.3257 -0.3129 -0.3017 -0.2931 -0.2899 -0.2603 -0.1889 -0.0796 -0.0582 -0.0553 -0.0271 -0.0192 -0.0176 -0.0030 0.0147 0.0559 0.0658 0.0682 0.0861 0.1010 0.1038 0.1087 0.1124 0.2012 0.2059 0.2320 0.2597 0.3604 0.3733 0.3843 0.3920 0.3993 0.4031 0.4229 0.4251 0.4445 0.4486 0.4543 0.4568 0.5008 0.5231 0.5460 0.5682 0.5711 0.5748 0.6196 0.6255 0.6577 0.6608 0.6638 0.6693 0.7056 0.7222 0.7285 0.7408 0.7464 0.7646 0.8436 0.8616 0.8663 0.8870 0.8943 0.9038 0.9110 0.9398 1.0089 1.0110 1.0144 1.0532 1.0588 1.0653 1.0730 1.0770 1.0959 1.1009 1.1119 1.1193 1.1281 1.1561 1.1668 1.1753 1.1896 1.2592 1.2663 1.2769 1.2822 1.2887 1.3072 1.3318 1.3354 1.3397 1.3457 1.3573 1.4265 1.4309 1.4380 1.4579 1.4725 1.4790 1.4946 1.4990 1.5322 1.5448 1.5756 1.6163 1.6287 1.6328 1.6384 1.6555 1.6773 1.7163 1.7284 1.7300 1.7529 1.7544 1.7678 1.7918 1.7986 1.8262 1.8494 1.8752 1.8813 1.9145 1.9226 1.9235 1.9314 1.9585 1.9812 1.9852 1.9941 2.0232 2.0260 2.0496 2.0506 2.0672 2.0919 2.0981 2.1125 2.1157 2.1209 2.1297 2.1317 2.1354 2.1480 2.1719 2.2173 2.2227 2.2652 2.2680 2.2752 2.2790 2.2918 2.3088 2.3158 2.3217 2.3296 2.3391 2.3429 2.3491 2.3597 2.3661 2.3802 2.3982 2.4312 2.4357 2.4472 2.4698 2.4851 2.4944 2.4964 2.5047 2.5074 2.5192 2.5255 2.5504 2.5520 2.5874 2.5923 2.5932 2.6134 2.6584 2.7078 2.7352 2.7412 2.7827 2.8342 2.8412 2.8521 2.8642 2.8674 2.9660 2.9781 2.9822 3.0331 3.0767 3.1979 3.3676 3.7277 3.7864 3.8921 4.0454 4.0530 4.0803 4.2711 4.5085 4.8931 4.9866 5.0410 5.2797 5.3630 5.3747 5.4177 5.5092 5.5582 5.7869 5.9711 6.2378 6.2771 6.3996 6.7940 6.8693 6.8967 7.0165 7.0910 7.1811 7.3448 7.4025 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5751 -13.5141 -7.3097 -6.9724 -5.9760 -5.8516 -5.0255 -4.9554 -4.9480 -4.1203 -4.1040 -4.0527 -3.7418 -3.3596 -3.0421 -2.9553 -2.6299 -2.4515 -2.2884 -2.1843 -2.1743 -1.7879 -1.7736 -1.7668 -1.7596 -1.7460 -1.7048 -1.6893 -1.6867 -1.6586 -1.6490 -1.6048 -1.5698 -1.5405 -1.2848 -1.2794 -1.2750 -1.2641 -1.2451 -1.2431 -1.1643 -1.1514 -1.1175 -1.0981 -1.0846 -1.0772 -1.0635 -1.0478 -1.0273 -1.0215 -1.0128 -0.9845 -0.9146 -0.9134 -0.8866 -0.8653 -0.8490 -0.8287 -0.8219 -0.7573 -0.7087 -0.7047 -0.6979 -0.6625 -0.6596 -0.6371 -0.5862 -0.5733 -0.5227 -0.5070 -0.3959 -0.3928 -0.3714 -0.3502 -0.3456 -0.3064 -0.3018 -0.2988 -0.2457 -0.2220 -0.1940 -0.1531 -0.1494 -0.1361 -0.0885 -0.0783 -0.0014 0.0020 0.0604 0.0642 0.0913 0.0932 0.1395 0.1398 0.2198 0.2578 0.2868 0.2959 0.2978 0.3139 0.3266 0.3311 0.3515 0.3530 0.3739 0.4317 0.4404 0.4441 0.4479 0.4616 0.4708 0.4716 0.4746 0.4816 0.5249 0.5342 0.5764 0.6558 0.6721 0.6733 0.6980 0.7072 0.7226 0.7361 0.7474 0.7542 0.7563 0.7649 0.7837 0.7952 0.8422 0.8511 0.8697 0.8821 0.8932 0.9007 0.9091 0.9105 0.9141 0.9407 0.9472 1.0051 1.0328 1.0442 1.0501 1.0545 1.0671 1.0715 1.0788 1.0877 1.0908 1.1166 1.1203 1.1495 1.1714 1.1771 1.1811 1.2073 1.2887 1.3051 1.3359 1.3373 1.3549 1.3721 1.3799 1.3834 1.3883 1.3944 1.4180 1.4308 1.4329 1.4873 1.4892 1.5082 1.5126 1.5245 1.5472 1.5752 1.5831 1.5854 1.5866 1.6426 1.6481 1.6530 1.6563 1.6739 1.6789 1.7506 1.7880 1.7930 1.7958 1.7996 1.8155 1.8384 1.8398 1.8455 1.8574 1.8641 1.8684 1.8910 1.8935 1.9356 1.9612 1.9781 1.9813 2.0120 2.0183 2.0239 2.0557 2.0746 2.0772 2.0808 2.0894 2.0932 2.1142 2.1188 2.1280 2.1378 2.1600 2.1627 2.1846 2.2235 2.2251 2.2446 2.2978 2.3101 2.3271 2.3530 2.3753 2.3993 2.4046 2.4147 2.4252 2.4320 2.4408 2.4544 2.4578 2.4589 2.4612 2.4725 2.4953 2.5434 2.5444 2.5544 2.5624 2.5732 2.5813 2.5848 2.5918 2.5998 2.6016 2.6155 2.6226 2.6359 2.6387 2.6585 2.6669 2.7091 2.7185 2.7307 2.9452 2.9614 3.0764 3.0784 3.0865 3.3722 3.6453 3.6639 4.0959 4.1057 4.1486 4.2652 4.3611 4.3763 4.5277 4.5832 4.5964 4.6039 4.6135 4.7811 4.7876 4.8110 5.4188 5.5697 5.7501 5.8140 5.8337 5.8484 5.9039 6.1286 6.2740 6.2809 6.3155 6.5720 6.6427 6.7124 6.7492 6.7847 7.0618 7.0890 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5752 -13.5140 -7.3077 -6.9748 -6.3006 -5.8806 -5.3458 -5.2694 -4.3898 -4.0288 -3.5067 -3.5012 -3.1877 -2.8705 -2.8100 -2.7981 -2.7966 -2.6762 -2.4955 -2.4079 -2.4020 -2.3597 -2.0140 -2.0097 -1.9863 -1.9657 -1.9450 -1.8404 -1.7948 -1.7498 -1.7414 -1.7314 -1.5898 -1.5721 -1.4169 -1.3006 -1.2936 -1.2857 -1.2793 -1.2626 -1.1736 -1.1451 -1.1402 -1.1356 -1.1174 -1.1132 -1.0689 -0.9440 -0.9347 -0.8835 -0.8738 -0.8588 -0.8450 -0.8409 -0.8329 -0.8244 -0.8237 -0.7803 -0.7723 -0.7556 -0.7397 -0.7361 -0.6768 -0.5779 -0.5625 -0.5386 -0.4474 -0.4205 -0.4148 -0.4068 -0.3891 -0.3515 -0.3464 -0.3257 -0.3117 -0.3017 -0.2942 -0.2886 -0.2601 -0.1885 -0.0798 -0.0585 -0.0547 -0.0273 -0.0195 -0.0177 -0.0025 0.0146 0.0558 0.0650 0.0680 0.0862 0.1035 0.1038 0.1077 0.1113 0.2020 0.2042 0.2316 0.2597 0.3594 0.3733 0.3856 0.3909 0.3987 0.4037 0.4215 0.4263 0.4472 0.4504 0.4513 0.4551 0.5000 0.5220 0.5504 0.5676 0.5714 0.5734 0.6177 0.6270 0.6582 0.6602 0.6635 0.6701 0.7055 0.7225 0.7326 0.7360 0.7458 0.7644 0.8428 0.8618 0.8663 0.8876 0.8936 0.9051 0.9112 0.9398 1.0075 1.0123 1.0149 1.0463 1.0607 1.0661 1.0723 1.0771 1.1002 1.1010 1.1101 1.1192 1.1280 1.1580 1.1666 1.1785 1.1873 1.2614 1.2692 1.2783 1.2815 1.2858 1.3074 1.3316 1.3336 1.3361 1.3475 1.3579 1.4242 1.4335 1.4360 1.4574 1.4720 1.4791 1.4952 1.5016 1.5313 1.5448 1.5739 1.6158 1.6292 1.6345 1.6377 1.6540 1.6767 1.7103 1.7285 1.7323 1.7508 1.7557 1.7712 1.7918 1.7982 1.8273 1.8488 1.8751 1.8814 1.9088 1.9224 1.9237 1.9332 1.9581 1.9812 1.9856 1.9935 2.0230 2.0272 2.0475 2.0510 2.0650 2.0920 2.0970 2.1126 2.1157 2.1188 2.1278 2.1328 2.1363 2.1543 2.1724 2.2185 2.2228 2.2657 2.2676 2.2754 2.2790 2.2912 2.3086 2.3150 2.3197 2.3305 2.3355 2.3458 2.3536 2.3567 2.3660 2.3802 2.3990 2.4306 2.4359 2.4446 2.4709 2.4856 2.4933 2.4964 2.5039 2.5076 2.5190 2.5254 2.5505 2.5537 2.5877 2.5929 2.5947 2.6132 2.6585 2.7078 2.7349 2.7406 2.7826 2.8338 2.8415 2.8521 2.8629 2.8671 2.9614 2.9771 2.9827 3.0378 3.0805 3.1898 3.3720 3.7358 3.7755 3.8922 4.0264 4.0538 4.0875 4.2590 4.5144 4.9065 4.9713 5.0493 5.2797 5.3372 5.3697 5.3800 5.5194 5.5950 5.7379 5.9715 6.2350 6.2704 6.3806 6.7917 6.8760 6.9267 6.9938 7.1173 7.2418 7.3601 7.3864 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5751 -13.5140 -7.3096 -6.9723 -5.9726 -5.8555 -5.0290 -4.9519 -4.9487 -4.1116 -4.1059 -4.0543 -3.7477 -3.3650 -3.0192 -2.9566 -2.6617 -2.4425 -2.2818 -2.1843 -2.1706 -1.7893 -1.7742 -1.7671 -1.7596 -1.7489 -1.7047 -1.6891 -1.6854 -1.6589 -1.6476 -1.6029 -1.5698 -1.5404 -1.2852 -1.2789 -1.2755 -1.2640 -1.2454 -1.2418 -1.1632 -1.1515 -1.1194 -1.0971 -1.0846 -1.0774 -1.0654 -1.0478 -1.0270 -1.0226 -1.0116 -0.9847 -0.9146 -0.9134 -0.8867 -0.8655 -0.8487 -0.8278 -0.8227 -0.7575 -0.7092 -0.7049 -0.6987 -0.6649 -0.6593 -0.6356 -0.5801 -0.5733 -0.5214 -0.5098 -0.3988 -0.3927 -0.3715 -0.3493 -0.3473 -0.3050 -0.3024 -0.2952 -0.2459 -0.2209 -0.1926 -0.1515 -0.1486 -0.1400 -0.0894 -0.0824 -0.0010 0.0010 0.0610 0.0632 0.0909 0.0941 0.1393 0.1400 0.2210 0.2578 0.2879 0.2941 0.2972 0.3153 0.3267 0.3311 0.3513 0.3529 0.3734 0.4307 0.4415 0.4448 0.4483 0.4616 0.4703 0.4716 0.4740 0.4825 0.5239 0.5349 0.5752 0.6551 0.6724 0.6732 0.6988 0.7054 0.7252 0.7352 0.7466 0.7546 0.7566 0.7648 0.7880 0.7963 0.8455 0.8508 0.8695 0.8841 0.8928 0.9017 0.9088 0.9109 0.9139 0.9363 0.9468 0.9954 1.0330 1.0449 1.0522 1.0538 1.0671 1.0744 1.0817 1.0880 1.0907 1.1241 1.1255 1.1422 1.1719 1.1769 1.1806 1.2078 1.2860 1.3055 1.3359 1.3376 1.3560 1.3744 1.3800 1.3834 1.3875 1.3925 1.4178 1.4308 1.4328 1.4795 1.4894 1.5083 1.5127 1.5248 1.5490 1.5767 1.5822 1.5839 1.5862 1.6405 1.6483 1.6525 1.6560 1.6741 1.6763 1.7430 1.7871 1.7937 1.7951 1.8003 1.8117 1.8383 1.8423 1.8458 1.8619 1.8634 1.8703 1.8917 1.8936 1.9378 1.9615 1.9781 1.9804 2.0172 2.0214 2.0294 2.0551 2.0715 2.0765 2.0816 2.0863 2.0918 2.1022 2.1274 2.1286 2.1379 2.1545 2.1646 2.1843 2.2238 2.2262 2.2447 2.2997 2.3113 2.3271 2.3514 2.3757 2.4007 2.4059 2.4143 2.4269 2.4314 2.4390 2.4543 2.4575 2.4590 2.4600 2.4728 2.4948 2.5429 2.5445 2.5546 2.5629 2.5728 2.5814 2.5851 2.5920 2.5999 2.6012 2.6159 2.6225 2.6347 2.6394 2.6556 2.6667 2.7091 2.7186 2.7293 2.9456 2.9651 3.0733 3.0786 3.0895 3.3627 3.6474 3.6611 4.0967 4.1054 4.1516 4.3021 4.3636 4.3759 4.5293 4.5801 4.5916 4.6069 4.6162 4.7395 4.7904 4.7967 5.4221 5.6230 5.7760 5.8229 5.8333 5.8471 5.9327 6.1138 6.2640 6.2797 6.2901 6.4760 6.6665 6.7196 6.7467 6.7773 7.0822 7.0848 the Fermi energy is 2.3889 ev ! total energy = -4875.93243111 Ry Harris-Foulkes estimate = -4875.93243111 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70628.21379714 Ry hartree contribution = 35852.29249435 Ry xc contribution = -2022.06676381 Ry ewald contribution = 31924.36714586 Ry Dispersion Correction = -2.25002254 Ry smearing contrib. (-TS) = -0.06148783 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell convergence has been achieved in 69 iterations negative rho (up, down): 6.225E-04 4.899E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00002193 0.00038281 0.00783343 atom 2 type 1 force = -0.00038427 -0.00003778 0.00780602 atom 3 type 1 force = -0.00006575 0.00004911 0.00600072 atom 4 type 1 force = -0.00000065 0.00001417 0.00736088 atom 5 type 1 force = 0.00122805 0.00053761 -0.01353687 atom 6 type 1 force = 0.00048428 -0.00006030 -0.01387598 atom 7 type 1 force = -0.00087783 0.00055325 0.00142865 atom 8 type 1 force = -0.00048500 0.00065781 0.00045082 atom 9 type 1 force = -0.00047465 -0.00050228 0.00050962 atom 10 type 1 force = 0.00018933 0.00095333 0.00010555 atom 11 type 1 force = -0.00142975 0.00032603 0.00061857 atom 12 type 1 force = -0.00001673 0.00074924 -0.00023960 atom 13 type 1 force = 0.00000653 -0.00034348 0.00785097 atom 14 type 1 force = 0.00025851 0.00000358 0.00781579 atom 15 type 1 force = -0.00003745 -0.00008769 0.00620988 atom 16 type 1 force = 0.00003164 0.00003095 0.00627415 atom 17 type 1 force = 0.00085665 -0.00061875 -0.01370959 atom 18 type 1 force = 0.00147463 0.00006878 -0.01297082 atom 19 type 1 force = -0.00060850 -0.00053986 0.00018456 atom 20 type 1 force = -0.00042459 -0.00002061 -0.00008722 atom 21 type 1 force = -0.00109231 -0.00165883 0.00025554 atom 22 type 1 force = -0.00019463 0.00145633 -0.00096599 atom 23 type 1 force = -0.00005600 -0.00011156 -0.00076882 atom 24 type 1 force = -0.00038359 -0.00025736 0.00054223 atom 25 type 1 force = 0.00001841 -0.00025827 0.00781970 atom 26 type 1 force = 0.00039884 -0.00001400 0.00782728 atom 27 type 1 force = 0.00010296 0.00006731 0.00631819 atom 28 type 1 force = 0.00009974 0.00001627 0.00633934 atom 29 type 1 force = 0.00045590 -0.00058375 -0.01269659 atom 30 type 1 force = 0.00131284 0.00033188 -0.01369404 atom 31 type 1 force = 0.00066552 0.00067546 -0.00109715 atom 32 type 1 force = -0.00040113 0.00217961 0.00046020 atom 33 type 1 force = 0.00016307 -0.00071281 -0.00212185 atom 34 type 1 force = 0.00034114 0.00090524 -0.00181293 atom 35 type 1 force = -0.00011037 -0.00058450 0.00027243 atom 36 type 1 force = -0.00091222 -0.00008164 0.00023358 atom 37 type 1 force = 0.00002271 0.00026135 0.00778923 atom 38 type 1 force = -0.00023588 0.00000756 0.00783665 atom 39 type 1 force = 0.00005963 -0.00008039 0.00627531 atom 40 type 1 force = 0.00004714 0.00001833 0.00635182 atom 41 type 1 force = 0.00096372 -0.00020322 -0.01328610 atom 42 type 1 force = 0.00076866 -0.00045456 -0.01271787 atom 43 type 1 force = 0.00009769 -0.00107597 0.00119007 atom 44 type 1 force = -0.00106430 0.00055213 0.00086184 atom 45 type 1 force = -0.00090600 -0.00023845 -0.00080957 atom 46 type 1 force = -0.00179197 0.00165199 -0.00292045 atom 47 type 1 force = -0.00010531 -0.00040271 -0.00167241 atom 48 type 1 force = -0.00090385 0.00187913 -0.00019895 atom 49 type 2 force = 0.00134683 -0.00040190 -0.00007305 atom 50 type 2 force = -0.00324078 -0.00510630 0.00009189 atom 51 type 3 force = 0.00088191 0.00007266 -0.00099098 atom 52 type 3 force = 0.00028487 0.00133567 -0.00215075 atom 53 type 3 force = 0.00118935 -0.00049433 0.00008368 atom 54 type 3 force = 0.00243103 -0.00080626 0.00139901 Total force = 0.010994 Total SCF correction = 0.000034 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.225E-04 4.899E-04 total stress (Ry/bohr**3) (kbar) P= -28.59 -0.00025364 0.00000013 -0.00000321 -37.31 0.02 -0.47 0.00000013 -0.00025447 -0.00000439 0.02 -37.43 -0.65 -0.00000321 -0.00000439 -0.00007496 -0.47 -0.65 -11.03 number of scf cycles = 60 number of bfgs steps = 59 energy old = -4875.9322087462 Ry energy new = -4875.9324311128 Ry CASE: energy _new < energy _old new trust radius = 0.0463199508 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767411137 3.517745630 5.207905324 Ni 3.526004528 1.761008132 5.206264904 Ni 3.534208719 3.505982333 6.924794690 Ni 1.788285743 1.764621259 6.928055522 Ni 1.765178389 3.552600683 8.566301782 Ni 3.522723357 1.756735351 8.733826702 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.770619012 7.040946446 5.211190209 Ni 3.530275937 5.280542658 5.208081996 Ni 3.533389972 7.060353496 6.935239248 Ni 1.779362912 5.283413295 6.905907150 Ni 1.746495289 7.024116742 8.595180047 Ni 3.532057746 5.293469711 8.596038869 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.282302026 3.514836772 5.211010910 Ni 7.039339954 1.759950825 5.210610211 Ni 7.041278986 3.517297189 6.910906491 Ni 5.265264955 1.760606659 6.941175891 Ni 5.298696725 3.532340498 8.599604646 Ni 7.052480140 1.773721306 8.598657497 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.283157918 7.038212488 5.211520012 Ni 7.041948746 5.279964963 5.207023955 Ni 7.042385033 7.043912130 6.918438167 Ni 5.284297278 5.279204190 6.921487625 Ni 5.309325402 7.028965336 8.608576574 Ni 7.049850165 5.273693539 8.596134710 N 3.424293835 1.757855357 10.750032648 N 2.344574741 2.543197582 11.338500516 H 4.308467626 2.163057540 11.077569114 H 3.395282263 0.772100955 11.048540120 H 2.149890439 2.187905343 12.285169932 H 1.513203538 2.336007018 10.758915378 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001035 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001032 negative rho (up, down): 6.243E-04 4.979E-04 total cpu time spent up to now is 4912.7 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.478E-04 5.018E-04 total cpu time spent up to now is 4935.1 secs total energy = -4875.93238614 Ry Harris-Foulkes estimate = -4875.93266065 Ry estimated scf accuracy < 0.00110322 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 4.0 negative rho (up, down): 6.482E-04 5.048E-04 total cpu time spent up to now is 4947.6 secs total energy = -4875.92936584 Ry Harris-Foulkes estimate = -4875.93574608 Ry estimated scf accuracy < 0.56994319 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 4.1 negative rho (up, down): 6.539E-04 5.101E-04 total cpu time spent up to now is 4960.6 secs total energy = -4875.93187901 Ry Harris-Foulkes estimate = -4875.93330685 Ry estimated scf accuracy < 0.11058662 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.4 negative rho (up, down): 6.595E-04 5.151E-04 total cpu time spent up to now is 4968.1 secs total energy = -4875.93253628 Ry Harris-Foulkes estimate = -4875.93268680 Ry estimated scf accuracy < 0.00413743 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 negative rho (up, down): 6.490E-04 5.057E-04 total cpu time spent up to now is 4975.2 secs total energy = -4875.93259926 Ry Harris-Foulkes estimate = -4875.93263449 Ry estimated scf accuracy < 0.00053637 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.0 negative rho (up, down): 6.271E-04 4.905E-04 total cpu time spent up to now is 4982.4 secs total energy = -4875.93258661 Ry Harris-Foulkes estimate = -4875.93266568 Ry estimated scf accuracy < 0.00137994 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.0 negative rho (up, down): 6.258E-04 4.894E-04 total cpu time spent up to now is 4990.4 secs total energy = -4875.93262177 Ry Harris-Foulkes estimate = -4875.93264861 Ry estimated scf accuracy < 0.00046343 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-08, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.888E-04 total cpu time spent up to now is 4997.6 secs total energy = -4875.93263647 Ry Harris-Foulkes estimate = -4875.93263931 Ry estimated scf accuracy < 0.00005123 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.896E-04 total cpu time spent up to now is 5004.7 secs total energy = -4875.93263677 Ry Harris-Foulkes estimate = -4875.93264418 Ry estimated scf accuracy < 0.00016267 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.883E-04 total cpu time spent up to now is 5011.9 secs total energy = -4875.93263834 Ry Harris-Foulkes estimate = -4875.93264401 Ry estimated scf accuracy < 0.00007348 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.886E-04 total cpu time spent up to now is 5019.0 secs total energy = -4875.93264168 Ry Harris-Foulkes estimate = -4875.93264233 Ry estimated scf accuracy < 0.00001676 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 1.1 negative rho (up, down): 6.219E-04 4.882E-04 total cpu time spent up to now is 5026.3 secs total energy = -4875.93263791 Ry Harris-Foulkes estimate = -4875.93264556 Ry estimated scf accuracy < 0.00050912 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 1.0 negative rho (up, down): 6.214E-04 4.884E-04 total cpu time spent up to now is 5033.4 secs total energy = -4875.93263819 Ry Harris-Foulkes estimate = -4875.93264628 Ry estimated scf accuracy < 0.00075141 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.887E-04 total cpu time spent up to now is 5040.5 secs total energy = -4875.93264177 Ry Harris-Foulkes estimate = -4875.93264358 Ry estimated scf accuracy < 0.00007135 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.889E-04 total cpu time spent up to now is 5047.6 secs total energy = -4875.93264271 Ry Harris-Foulkes estimate = -4875.93264322 Ry estimated scf accuracy < 0.00001016 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.888E-04 total cpu time spent up to now is 5054.8 secs total energy = -4875.93264289 Ry Harris-Foulkes estimate = -4875.93264316 Ry estimated scf accuracy < 0.00000361 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.31E-10, avg # of iterations = 1.1 negative rho (up, down): 6.207E-04 4.888E-04 total cpu time spent up to now is 5062.0 secs total energy = -4875.93264288 Ry Harris-Foulkes estimate = -4875.93264318 Ry estimated scf accuracy < 0.00000477 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.31E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.888E-04 total cpu time spent up to now is 5069.2 secs total energy = -4875.93264302 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000068 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.888E-04 total cpu time spent up to now is 5076.4 secs total energy = -4875.93264302 Ry Harris-Foulkes estimate = -4875.93264308 Ry estimated scf accuracy < 0.00000092 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 negative rho (up, down): 6.206E-04 4.888E-04 total cpu time spent up to now is 5084.3 secs total energy = -4875.93264302 Ry Harris-Foulkes estimate = -4875.93264308 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.888E-04 total cpu time spent up to now is 5091.4 secs total energy = -4875.93264304 Ry Harris-Foulkes estimate = -4875.93264308 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.888E-04 total cpu time spent up to now is 5098.6 secs total energy = -4875.93264305 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.887E-04 total cpu time spent up to now is 5105.7 secs total energy = -4875.93264298 Ry Harris-Foulkes estimate = -4875.93264314 Ry estimated scf accuracy < 0.00001898 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.887E-04 total cpu time spent up to now is 5112.8 secs total energy = -4875.93264303 Ry Harris-Foulkes estimate = -4875.93264310 Ry estimated scf accuracy < 0.00000325 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.887E-04 total cpu time spent up to now is 5120.0 secs total energy = -4875.93264305 Ry Harris-Foulkes estimate = -4875.93264309 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.887E-04 total cpu time spent up to now is 5127.0 secs total energy = -4875.93264306 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.90E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.887E-04 total cpu time spent up to now is 5134.2 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.887E-04 total cpu time spent up to now is 5141.3 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5148.4 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5155.4 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5162.5 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5169.8 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5177.0 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5184.2 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5191.3 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5198.5 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5205.7 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5212.8 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5219.9 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 9.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5227.0 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5234.1 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5241.1 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5248.3 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 total cpu time spent up to now is 5255.4 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 total cpu time spent up to now is 5262.5 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 7.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5269.7 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5276.8 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 7.7E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 total cpu time spent up to now is 5283.9 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 7.8E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.56E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 total cpu time spent up to now is 5291.0 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 6.0E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 total cpu time spent up to now is 5298.1 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 7.3E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 total cpu time spent up to now is 5305.2 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 6.8E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 total cpu time spent up to now is 5312.3 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 3.4E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5319.4 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 total cpu time spent up to now is 5326.5 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5333.6 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 6.2E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 total cpu time spent up to now is 5340.8 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 3.9E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5348.0 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.886E-04 total cpu time spent up to now is 5355.2 secs total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 6.3E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.886E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7298 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6624 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6652 constr: 0.0000 atom: 5 charge: 7.6871 magn: 0.6258 constr: 0.0000 atom: 6 charge: 7.6871 magn: 0.6308 constr: 0.0000 atom: 7 charge: 7.6928 magn: 0.6189 constr: 0.0000 atom: 8 charge: 7.6932 magn: 0.6318 constr: 0.0000 atom: 9 charge: 7.6876 magn: 0.6469 constr: 0.0000 atom: 10 charge: 7.6876 magn: 0.6486 constr: 0.0000 atom: 11 charge: 7.6759 magn: 0.7091 constr: 0.0000 atom: 12 charge: 7.6645 magn: 0.5930 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7312 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6617 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6871 magn: 0.6288 constr: 0.0000 atom: 18 charge: 7.6870 magn: 0.6183 constr: 0.0000 atom: 19 charge: 7.6925 magn: 0.6199 constr: 0.0000 atom: 20 charge: 7.6917 magn: 0.6311 constr: 0.0000 atom: 21 charge: 7.6876 magn: 0.6485 constr: 0.0000 atom: 22 charge: 7.6908 magn: 0.6451 constr: 0.0000 atom: 23 charge: 7.6804 magn: 0.7115 constr: 0.0000 atom: 24 charge: 7.6788 magn: 0.7077 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7330 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6617 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6561 constr: 0.0000 atom: 29 charge: 7.6871 magn: 0.6203 constr: 0.0000 atom: 30 charge: 7.6871 magn: 0.6324 constr: 0.0000 atom: 31 charge: 7.6929 magn: 0.6189 constr: 0.0000 atom: 32 charge: 7.6918 magn: 0.6334 constr: 0.0000 atom: 33 charge: 7.6903 magn: 0.6479 constr: 0.0000 atom: 34 charge: 7.6878 magn: 0.6445 constr: 0.0000 atom: 35 charge: 7.6850 magn: 0.7118 constr: 0.0000 atom: 36 charge: 7.6793 magn: 0.6916 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7327 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6609 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6542 constr: 0.0000 atom: 41 charge: 7.6870 magn: 0.6218 constr: 0.0000 atom: 42 charge: 7.6870 magn: 0.6200 constr: 0.0000 atom: 43 charge: 7.6929 magn: 0.6209 constr: 0.0000 atom: 44 charge: 7.6924 magn: 0.6329 constr: 0.0000 atom: 45 charge: 7.6899 magn: 0.6486 constr: 0.0000 atom: 46 charge: 7.6894 magn: 0.6495 constr: 0.0000 atom: 47 charge: 7.6819 magn: 0.7172 constr: 0.0000 atom: 48 charge: 7.6762 magn: 0.7190 constr: 0.0000 atom: 49 charge: 1.1477 magn: 0.0060 constr: 0.0000 atom: 50 charge: 1.1323 magn: -0.0012 constr: 0.0000 atom: 51 charge: 0.2435 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5371 magn: -0.0000 constr: 0.0000 atom: 53 charge: 0.2688 magn: 0.0001 constr: 0.0000 atom: 54 charge: 0.5830 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 5362.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5886 -13.5132 -7.3049 -6.9852 -6.6039 -5.9288 -5.6114 -4.3024 -3.7788 -3.7660 -3.7654 -3.7571 -3.1086 -3.0118 -3.0110 -3.0028 -2.9228 -2.6843 -2.5124 -2.5062 -2.5003 -2.4998 -2.3245 -2.2957 -2.2942 -2.2407 -2.2406 -2.2332 -2.1915 -2.1911 -2.1043 -2.1023 -2.1005 -2.0292 -1.8509 -1.8399 -1.8326 -1.7971 -1.7968 -1.6163 -1.5674 -1.5666 -1.5661 -1.4980 -1.4486 -1.4481 -1.4438 -1.4280 -1.4273 -1.4150 -1.3087 -1.3052 -1.2992 -1.2948 -1.2791 -1.2733 -1.1036 -1.0102 -1.0075 -1.0067 -1.0045 -1.0026 -0.9978 -0.9969 -0.9941 -0.8665 -0.8628 -0.8623 -0.8557 -0.8551 -0.8530 -0.8426 -0.8421 -0.8383 -0.8328 -0.7799 -0.7755 -0.7751 -0.7743 -0.7560 -0.7528 -0.7496 -0.7202 -0.6575 -0.6574 -0.6560 -0.6535 -0.6127 -0.5739 -0.4841 -0.4803 -0.4790 -0.4560 -0.4241 -0.4216 -0.4195 -0.4184 -0.2905 -0.2878 -0.2865 -0.2824 -0.2601 -0.2305 -0.2239 -0.2151 -0.2015 -0.1446 -0.1307 -0.1278 -0.1249 -0.1239 -0.1220 -0.1179 -0.1172 -0.0575 -0.0524 -0.0516 -0.0398 -0.0199 -0.0064 -0.0044 0.0056 0.0086 0.0862 0.0983 0.1050 0.1060 0.1102 0.1152 0.1331 0.1515 0.2538 0.2544 0.2568 0.2794 0.2944 0.2959 0.4449 0.4463 0.4543 0.4693 0.4777 0.5381 0.5538 0.5544 0.5546 0.5547 0.5741 0.5780 0.6098 0.6193 0.6226 0.6260 0.6381 0.6470 0.6477 0.6579 0.6726 0.7274 0.7288 0.7462 0.7742 0.7752 0.7823 0.8091 0.8306 0.8318 0.8351 0.8422 0.8612 0.8667 0.8687 0.8688 0.8710 0.9033 0.9075 0.9344 0.9365 0.9498 0.9588 0.9619 0.9634 0.9743 0.9783 1.0237 1.0468 1.0470 1.0489 1.0736 1.0746 1.0756 1.0839 1.0972 1.1238 1.1285 1.1290 1.1361 1.1893 1.2273 1.2368 1.2446 1.2782 1.2823 1.2971 1.2993 1.3036 1.3047 1.3067 1.3087 1.3097 1.3185 1.4084 1.4603 1.4636 1.4641 1.4793 1.4975 1.4988 1.5038 1.5214 1.5620 1.5740 1.6119 1.6127 1.6390 1.6470 1.6484 1.6487 1.6615 1.6646 1.6672 1.7037 1.7040 1.7231 1.7333 1.7346 1.7936 1.7991 1.8016 1.8158 1.8173 1.8218 1.8236 1.8278 1.8301 1.8317 1.8512 1.9241 1.9246 1.9323 1.9356 1.9420 1.9433 1.9494 1.9498 1.9733 1.9737 2.0221 2.2092 2.2098 2.5464 2.5547 2.5587 2.5963 2.6045 2.6076 2.6205 2.7051 3.1718 3.1861 3.1898 3.2004 3.2886 3.3341 3.3428 3.3637 3.3677 3.6773 3.6856 3.6983 3.8862 4.3249 5.1014 5.2385 5.2479 5.2549 5.2866 5.3161 5.5564 6.0431 6.5009 6.5509 6.6912 6.7816 6.8098 6.8909 6.9352 6.9393 6.9395 7.0857 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5885 -13.5133 -7.3070 -6.9809 -6.2560 -5.9030 -5.2999 -5.2255 -4.3527 -3.9995 -3.5194 -3.5131 -3.1837 -2.9622 -2.8911 -2.8809 -2.8723 -2.7524 -2.6285 -2.6189 -2.5797 -2.5392 -2.3349 -2.3211 -2.2779 -2.1960 -2.1673 -2.1165 -2.1128 -2.0079 -1.9883 -1.9787 -1.9634 -1.9271 -1.7846 -1.7349 -1.7161 -1.6932 -1.6832 -1.6564 -1.6405 -1.6342 -1.6210 -1.5284 -1.5028 -1.4407 -1.4075 -1.4030 -1.3995 -1.3966 -1.3857 -1.3632 -1.3448 -1.3038 -1.2978 -1.2854 -1.2552 -1.2459 -1.2221 -1.2082 -1.2036 -1.1926 -1.1401 -1.1257 -1.1141 -1.0371 -0.9556 -0.9487 -0.8804 -0.8763 -0.8373 -0.8290 -0.8258 -0.8233 -0.8140 -0.8112 -0.8081 -0.7994 -0.7531 -0.6557 -0.6426 -0.6005 -0.5994 -0.5711 -0.5618 -0.5463 -0.5226 -0.5190 -0.4614 -0.4520 -0.4259 -0.4236 -0.4225 -0.4177 -0.3961 -0.3895 -0.3691 -0.3556 -0.3172 -0.2827 -0.2769 -0.2107 -0.1696 -0.1664 -0.1476 -0.1460 -0.1414 -0.1346 -0.1187 -0.1176 -0.1113 -0.1014 -0.0640 -0.0508 -0.0218 -0.0044 0.0037 0.0268 0.0293 0.0561 0.0682 0.0808 0.0860 0.0911 0.0952 0.0995 0.1317 0.1432 0.1943 0.2049 0.2172 0.2218 0.2276 0.2383 0.2501 0.2535 0.2768 0.2832 0.3001 0.3914 0.3986 0.4184 0.4261 0.4440 0.4472 0.4524 0.4620 0.4651 0.4683 0.4896 0.4973 0.5015 0.5321 0.5361 0.5974 0.6556 0.6619 0.6768 0.6856 0.6890 0.7053 0.7067 0.7156 0.7173 0.7209 0.7303 0.7419 0.7651 0.8448 0.8608 0.8652 0.8660 0.9041 0.9143 0.9188 0.9292 0.9844 0.9914 0.9934 1.0053 1.0213 1.0382 1.0639 1.0828 1.0880 1.1078 1.1128 1.1277 1.1731 1.1870 1.2069 1.2135 1.2207 1.2323 1.2460 1.2477 1.2598 1.2715 1.2773 1.2844 1.3005 1.3149 1.3385 1.3448 1.3479 1.3552 1.3607 1.3677 1.3821 1.4388 1.4441 1.4554 1.4604 1.4698 1.4741 1.4786 1.4840 1.5142 1.5324 1.5333 1.5620 1.5629 1.5682 1.5724 1.6082 1.6289 1.6346 1.6399 1.6424 1.6458 1.6615 1.6645 1.6699 1.6800 1.6876 1.6928 1.7040 1.7225 1.7283 1.7445 1.7479 1.7540 1.7571 1.7608 1.7682 1.7886 1.7906 1.8244 1.8282 1.8352 1.8359 1.8513 1.8699 1.9249 1.9460 1.9528 1.9775 1.9847 2.0471 2.2239 2.2304 2.2711 2.2767 2.4252 2.4309 2.4737 2.5061 2.5137 2.6939 2.9024 3.4554 3.5028 3.6623 3.6889 3.7192 3.8018 4.0031 4.1317 4.6793 4.7572 4.9622 5.0324 5.0380 5.0689 5.2533 5.3104 5.4117 5.6196 5.7577 6.1301 6.2214 6.3960 6.6059 6.7898 6.8588 6.9336 6.9985 7.0626 7.2624 7.3027 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5884 -13.5141 -7.3081 -6.9811 -5.9490 -5.8441 -4.9855 -4.9202 -4.9125 -4.1041 -4.0877 -4.0453 -3.7306 -3.4114 -3.0953 -3.0063 -2.7553 -2.6125 -2.4170 -2.3577 -2.3479 -2.1148 -2.0925 -2.0909 -2.0838 -2.0385 -2.0078 -1.9831 -1.9512 -1.9447 -1.9201 -1.9085 -1.8732 -1.8350 -1.6990 -1.6944 -1.6737 -1.6625 -1.6328 -1.6315 -1.6119 -1.5555 -1.5447 -1.5352 -1.5235 -1.5205 -1.4979 -1.4869 -1.4609 -1.4600 -1.4457 -1.4295 -1.3989 -1.3963 -1.3927 -1.3867 -1.3451 -1.3175 -1.3098 -1.2896 -1.2356 -1.2347 -1.1009 -1.0992 -1.0722 -1.0651 -1.0445 -0.9818 -0.9707 -0.9369 -0.9260 -0.9143 -0.8683 -0.8524 -0.8511 -0.8228 -0.7919 -0.7797 -0.6638 -0.6451 -0.6324 -0.6297 -0.6258 -0.6227 -0.6060 -0.5669 -0.5466 -0.5253 -0.5227 -0.5201 -0.4911 -0.4578 -0.4385 -0.4380 -0.3367 -0.3080 -0.3051 -0.2483 -0.2242 -0.2188 -0.2057 -0.1753 -0.1672 -0.1607 -0.1414 -0.1356 -0.1282 -0.1085 -0.0964 -0.0733 -0.0694 -0.0653 -0.0616 -0.0604 0.0246 0.0270 0.0329 0.0490 0.0687 0.0811 0.0856 0.0920 0.0957 0.1116 0.1138 0.1375 0.1414 0.1440 0.1598 0.1778 0.2010 0.2107 0.2123 0.2251 0.2402 0.2607 0.2658 0.2711 0.2828 0.2934 0.3530 0.3899 0.3982 0.4087 0.4224 0.4406 0.4431 0.4716 0.4857 0.5026 0.5110 0.5117 0.5134 0.5187 0.5230 0.5454 0.5508 0.6040 0.6526 0.6675 0.7036 0.7157 0.7166 0.7346 0.7452 0.7500 0.7573 0.7584 0.7657 0.7729 0.7769 0.8143 0.8420 0.8567 0.8705 0.8863 0.9195 0.9344 0.9352 0.9399 0.9508 1.0158 1.0254 1.0349 1.0374 1.0432 1.0762 1.1056 1.1134 1.1160 1.1576 1.1638 1.1664 1.1681 1.1800 1.1818 1.1864 1.1903 1.2170 1.2323 1.2349 1.2778 1.2853 1.3390 1.3409 1.3496 1.3548 1.3607 1.3632 1.3943 1.4056 1.4155 1.4179 1.4194 1.4358 1.4484 1.4575 1.4670 1.4804 1.4857 1.5226 1.5463 1.5729 1.5848 1.5998 1.6037 1.6488 1.6709 1.6712 1.6887 1.6976 1.7077 1.7101 1.7130 1.7299 1.7387 1.7405 1.7454 1.7519 1.7589 1.7735 1.7965 1.8099 1.8134 1.8205 1.8255 1.8294 1.8302 1.8392 1.8448 1.8473 1.8512 1.8598 1.8615 1.8646 1.8949 1.9299 1.9382 1.9426 1.9989 2.4253 2.4957 2.5363 2.5379 2.6564 2.9991 3.2026 3.2209 3.6429 3.6467 3.8543 3.9640 3.9821 3.9840 4.2325 4.2615 4.3375 4.3585 4.3655 4.5197 4.5219 4.5989 5.3357 5.4361 5.5740 5.5819 5.5943 5.6228 5.7045 6.0058 6.0101 6.0417 6.2136 6.4718 6.5154 6.5575 6.6147 6.7421 6.8807 6.8903 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5885 -13.5141 -7.3061 -6.9832 -6.2545 -5.8893 -5.3018 -5.2281 -4.3571 -4.0032 -3.5166 -3.5130 -3.1983 -2.9424 -2.8916 -2.8803 -2.8719 -2.7596 -2.6280 -2.6188 -2.5794 -2.5303 -2.3346 -2.3216 -2.2757 -2.1952 -2.1734 -2.1179 -2.1141 -2.0081 -1.9882 -1.9785 -1.9648 -1.9211 -1.7819 -1.7354 -1.7163 -1.6933 -1.6830 -1.6555 -1.6456 -1.6346 -1.6211 -1.5279 -1.5061 -1.4416 -1.4069 -1.4033 -1.4003 -1.3964 -1.3831 -1.3631 -1.3451 -1.3042 -1.2976 -1.2863 -1.2561 -1.2450 -1.2223 -1.2097 -1.2040 -1.1930 -1.1417 -1.1262 -1.1138 -1.0373 -0.9555 -0.9488 -0.8804 -0.8767 -0.8364 -0.8301 -0.8255 -0.8234 -0.8149 -0.8117 -0.8081 -0.7990 -0.7536 -0.6559 -0.6420 -0.6023 -0.5943 -0.5706 -0.5611 -0.5462 -0.5219 -0.5182 -0.4613 -0.4543 -0.4259 -0.4236 -0.4223 -0.4169 -0.3965 -0.3900 -0.3689 -0.3575 -0.3180 -0.2825 -0.2765 -0.2114 -0.1697 -0.1667 -0.1474 -0.1453 -0.1430 -0.1339 -0.1184 -0.1165 -0.1121 -0.1043 -0.0638 -0.0534 -0.0208 -0.0050 0.0032 0.0271 0.0296 0.0575 0.0674 0.0807 0.0879 0.0912 0.0941 0.0991 0.1324 0.1409 0.1927 0.2058 0.2179 0.2211 0.2280 0.2383 0.2506 0.2534 0.2768 0.2842 0.2996 0.3909 0.3988 0.4189 0.4260 0.4453 0.4467 0.4521 0.4638 0.4645 0.4668 0.4886 0.4989 0.5003 0.5336 0.5366 0.5972 0.6567 0.6655 0.6766 0.6848 0.6891 0.7046 0.7079 0.7147 0.7178 0.7214 0.7295 0.7425 0.7620 0.8441 0.8597 0.8655 0.8663 0.9041 0.9122 0.9190 0.9334 0.9830 0.9913 0.9931 1.0053 1.0215 1.0383 1.0652 1.0857 1.0871 1.1028 1.1155 1.1273 1.1731 1.1871 1.2058 1.2144 1.2215 1.2315 1.2469 1.2490 1.2600 1.2708 1.2774 1.2843 1.2950 1.3149 1.3380 1.3449 1.3475 1.3547 1.3606 1.3684 1.3821 1.4377 1.4447 1.4532 1.4606 1.4690 1.4747 1.4777 1.4843 1.5139 1.5333 1.5376 1.5623 1.5630 1.5681 1.5718 1.6081 1.6298 1.6340 1.6398 1.6422 1.6459 1.6601 1.6634 1.6703 1.6803 1.6879 1.6937 1.7045 1.7209 1.7290 1.7447 1.7472 1.7535 1.7564 1.7610 1.7682 1.7846 1.7906 1.8252 1.8301 1.8354 1.8362 1.8512 1.8701 1.9260 1.9455 1.9525 1.9795 1.9851 2.0471 2.2233 2.2315 2.2711 2.2763 2.4224 2.4338 2.4620 2.5094 2.5224 2.6872 2.9067 3.4650 3.4913 3.6655 3.6834 3.7179 3.7890 3.9899 4.1420 4.6916 4.7426 4.9725 5.0319 5.0360 5.0697 5.1871 5.3266 5.4212 5.5996 5.7579 6.1291 6.1886 6.3782 6.6017 6.8217 6.8715 6.9159 6.9978 7.1287 7.2704 7.3028 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5884 -13.5141 -7.3079 -6.9811 -5.9448 -5.8489 -4.9888 -4.9167 -4.9133 -4.0960 -4.0889 -4.0469 -3.7364 -3.4164 -3.0735 -3.0071 -2.7836 -2.6049 -2.4143 -2.3572 -2.3443 -2.1147 -2.0926 -2.0916 -2.0838 -2.0358 -2.0079 -1.9864 -1.9512 -1.9453 -1.9196 -1.9063 -1.8733 -1.8351 -1.6997 -1.6948 -1.6731 -1.6630 -1.6322 -1.6311 -1.6121 -1.5562 -1.5428 -1.5336 -1.5244 -1.5212 -1.5004 -1.4852 -1.4603 -1.4582 -1.4457 -1.4338 -1.3989 -1.3963 -1.3930 -1.3865 -1.3446 -1.3157 -1.3115 -1.2893 -1.2355 -1.2345 -1.1009 -1.0992 -1.0722 -1.0655 -1.0445 -0.9788 -0.9730 -0.9373 -0.9216 -0.9180 -0.8708 -0.8523 -0.8488 -0.8227 -0.7884 -0.7825 -0.6633 -0.6473 -0.6294 -0.6280 -0.6261 -0.6224 -0.6068 -0.5688 -0.5449 -0.5260 -0.5241 -0.5200 -0.4926 -0.4589 -0.4384 -0.4380 -0.3360 -0.3076 -0.3055 -0.2485 -0.2245 -0.2188 -0.2055 -0.1750 -0.1678 -0.1603 -0.1414 -0.1349 -0.1285 -0.1108 -0.0945 -0.0729 -0.0691 -0.0657 -0.0623 -0.0598 0.0236 0.0255 0.0338 0.0482 0.0681 0.0798 0.0859 0.0946 0.0960 0.1118 0.1141 0.1383 0.1410 0.1443 0.1620 0.1775 0.2027 0.2106 0.2121 0.2288 0.2370 0.2611 0.2656 0.2713 0.2828 0.2948 0.3534 0.3867 0.3984 0.4092 0.4215 0.4416 0.4427 0.4733 0.4932 0.4998 0.5113 0.5116 0.5136 0.5192 0.5256 0.5437 0.5465 0.6003 0.6495 0.6668 0.7053 0.7165 0.7180 0.7335 0.7453 0.7500 0.7565 0.7619 0.7653 0.7713 0.7792 0.8144 0.8433 0.8542 0.8683 0.8865 0.9233 0.9338 0.9358 0.9384 0.9494 1.0148 1.0259 1.0348 1.0356 1.0439 1.0746 1.1062 1.1142 1.1149 1.1541 1.1622 1.1662 1.1684 1.1771 1.1855 1.1869 1.1907 1.2143 1.2317 1.2350 1.2786 1.2853 1.3400 1.3417 1.3520 1.3582 1.3603 1.3648 1.3949 1.4100 1.4165 1.4183 1.4207 1.4288 1.4485 1.4569 1.4660 1.4737 1.4857 1.5227 1.5457 1.5739 1.5855 1.6022 1.6043 1.6493 1.6701 1.6717 1.6848 1.6979 1.7085 1.7101 1.7133 1.7311 1.7389 1.7401 1.7461 1.7509 1.7589 1.7720 1.7957 1.8098 1.8134 1.8212 1.8261 1.8293 1.8304 1.8391 1.8447 1.8472 1.8516 1.8590 1.8619 1.8651 1.8950 1.9300 1.9363 1.9426 1.9984 2.4233 2.4983 2.5343 2.5392 2.6600 2.9870 3.2053 3.2177 3.6437 3.6468 3.8582 3.9654 3.9822 4.0185 4.2355 4.2525 4.3332 4.3639 4.3774 4.5112 4.5232 4.5426 5.3450 5.4856 5.5739 5.5838 5.5981 5.6215 5.7594 5.9840 6.0099 6.0412 6.1729 6.4206 6.5146 6.5263 6.6463 6.7567 6.8863 6.8940 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5794 -13.5098 -7.3006 -6.9807 -6.6537 -5.9372 -5.6525 -4.3352 -3.7851 -3.7748 -3.7743 -3.7663 -3.0728 -2.9907 -2.9899 -2.9821 -2.8755 -2.5780 -2.1729 -2.1716 -2.1540 -2.1536 -2.0474 -1.9965 -1.9948 -1.9909 -1.9852 -1.9845 -1.9659 -1.9443 -1.9403 -1.9242 -1.9232 -1.8846 -1.4623 -1.4429 -1.3134 -1.2832 -1.2517 -1.2514 -1.2487 -1.2327 -1.2327 -1.1343 -1.1334 -1.1314 -1.0818 -0.9425 -0.9378 -0.9371 -0.9330 -0.9122 -0.8624 -0.8616 -0.8465 -0.7870 -0.6421 -0.6274 -0.6241 -0.6107 -0.5416 -0.5044 -0.4190 -0.4141 -0.4136 -0.4071 -0.3248 -0.3236 -0.3151 -0.3129 -0.3056 -0.3002 -0.2984 -0.2908 -0.2897 -0.2779 -0.2387 -0.2257 -0.2246 -0.1928 -0.1760 -0.1742 -0.1741 -0.1556 -0.1062 -0.1060 -0.1059 -0.1045 0.0222 0.0267 0.0292 0.0455 0.0571 0.0597 0.0600 0.0639 0.0659 0.2329 0.2341 0.2612 0.2615 0.3089 0.3348 0.3398 0.3453 0.3939 0.4027 0.4172 0.4177 0.4439 0.4486 0.4534 0.4609 0.4622 0.5441 0.5502 0.5518 0.5561 0.5694 0.5722 0.6481 0.6675 0.6682 0.6717 0.6752 0.6768 0.6796 0.7321 0.7335 0.7438 0.7614 0.8633 0.8669 0.8754 0.8926 0.8949 0.8964 0.9050 0.9165 1.0047 1.0058 1.0874 1.1338 1.2115 1.2292 1.2346 1.2425 1.2553 1.2640 1.2659 1.2688 1.2696 1.2697 1.2705 1.3073 1.3082 1.3170 1.3331 1.3335 1.3502 1.3518 1.3639 1.3963 1.4310 1.4319 1.4329 1.4374 1.4476 1.4489 1.4619 1.5040 1.5072 1.5252 1.5501 1.5519 1.5564 1.5715 1.5764 1.5772 1.5825 1.6125 1.6311 1.6313 1.6371 1.6730 1.6755 1.6773 1.6923 1.6938 1.7122 1.7175 1.7280 1.7297 1.7599 1.7763 1.7769 1.7779 1.7836 1.8355 1.8407 1.8880 1.8910 1.8932 1.9057 1.9210 1.9840 2.0061 2.0102 2.0326 2.0391 2.0423 2.0432 2.0479 2.0487 2.0554 2.0604 2.0801 2.1220 2.1244 2.1310 2.1794 2.2118 2.2482 2.3261 2.3694 2.3715 2.3942 2.4204 2.4229 2.4238 2.4362 2.4441 2.4462 2.4524 2.4541 2.4593 2.4654 2.4774 2.4778 2.5049 2.5051 2.5570 2.5770 2.5778 2.5805 2.5831 2.5858 2.5874 2.6768 2.7043 2.7048 2.7054 2.7248 2.7285 2.7355 2.7381 2.7389 2.7487 2.8754 2.9067 2.9159 2.9385 3.0219 3.0463 3.1178 3.1293 3.1325 3.1561 3.3645 3.5917 3.6017 3.6040 3.6676 3.8317 3.8327 3.8353 3.8499 4.1088 4.1160 4.1285 4.2425 4.3575 5.1151 5.2659 5.2726 5.4911 5.5302 5.5646 5.7772 6.0402 6.5127 6.6304 6.7820 6.8638 6.8970 6.9828 7.0532 7.1114 7.1368 7.1369 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5794 -13.5099 -7.3028 -6.9754 -6.3050 -5.9062 -5.3452 -5.2696 -4.3862 -4.0259 -3.5112 -3.5059 -3.1743 -2.8944 -2.8120 -2.8001 -2.7996 -2.6681 -2.5028 -2.4097 -2.4056 -2.3676 -2.0156 -2.0114 -1.9887 -1.9661 -1.9390 -1.8436 -1.7969 -1.7516 -1.7446 -1.7375 -1.5920 -1.5731 -1.4205 -1.3033 -1.2952 -1.2846 -1.2809 -1.2602 -1.1767 -1.1451 -1.1425 -1.1380 -1.1201 -1.1130 -1.0685 -0.9460 -0.9348 -0.8846 -0.8755 -0.8631 -0.8458 -0.8433 -0.8350 -0.8277 -0.8261 -0.7783 -0.7735 -0.7560 -0.7401 -0.7337 -0.6730 -0.5718 -0.5621 -0.5410 -0.4476 -0.4215 -0.4150 -0.4080 -0.3889 -0.3525 -0.3487 -0.3266 -0.3139 -0.3024 -0.2959 -0.2927 -0.2610 -0.1898 -0.0806 -0.0589 -0.0565 -0.0285 -0.0214 -0.0200 -0.0037 0.0133 0.0546 0.0641 0.0666 0.0842 0.1001 0.1026 0.1080 0.1115 0.1996 0.2041 0.2312 0.2578 0.3590 0.3713 0.3835 0.3902 0.3968 0.4015 0.4213 0.4232 0.4438 0.4477 0.4523 0.4553 0.4980 0.5226 0.5457 0.5670 0.5685 0.5714 0.6179 0.6245 0.6559 0.6588 0.6627 0.6679 0.7037 0.7208 0.7280 0.7374 0.7446 0.7644 0.8422 0.8605 0.8650 0.8856 0.8919 0.9025 0.9104 0.9386 1.0077 1.0109 1.0134 1.0525 1.0589 1.0644 1.0729 1.0763 1.0947 1.0997 1.1111 1.1181 1.1272 1.1549 1.1658 1.1742 1.1889 1.2577 1.2647 1.2760 1.2803 1.2869 1.3058 1.3308 1.3345 1.3376 1.3452 1.3566 1.4250 1.4311 1.4358 1.4570 1.4709 1.4775 1.4944 1.4986 1.5315 1.5435 1.5739 1.6150 1.6272 1.6326 1.6370 1.6545 1.6771 1.7144 1.7272 1.7295 1.7519 1.7544 1.7668 1.7909 1.7970 1.8246 1.8476 1.8748 1.8799 1.9130 1.9213 1.9222 1.9307 1.9575 1.9802 1.9837 1.9923 2.0222 2.0256 2.0482 2.0500 2.0656 2.0908 2.0967 2.1115 2.1152 2.1198 2.1282 2.1306 2.1341 2.1462 2.1707 2.2160 2.2219 2.2637 2.2660 2.2740 2.2778 2.2906 2.3080 2.3147 2.3205 2.3281 2.3378 2.3420 2.3484 2.3585 2.3649 2.3790 2.3971 2.4301 2.4343 2.4460 2.4683 2.4834 2.4934 2.4951 2.5035 2.5060 2.5176 2.5241 2.5490 2.5510 2.5861 2.5911 2.5924 2.6116 2.6570 2.7070 2.7343 2.7403 2.7814 2.8334 2.8399 2.8509 2.8630 2.8661 2.9652 2.9774 2.9804 3.0322 3.0754 3.1973 3.3669 3.7270 3.7849 3.8903 4.0448 4.0525 4.0789 4.2707 4.5077 4.8923 4.9855 5.0415 5.2796 5.3618 5.3730 5.4176 5.5086 5.5589 5.7861 5.9699 6.2365 6.2769 6.4009 6.7938 6.8696 6.8962 7.0173 7.0907 7.1810 7.3456 7.4028 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5793 -13.5107 -7.3039 -6.9756 -5.9808 -5.8608 -5.0266 -4.9584 -4.9512 -4.1209 -4.1054 -4.0558 -3.7428 -3.3608 -3.0437 -2.9565 -2.6328 -2.4532 -2.2899 -2.1880 -2.1776 -1.7902 -1.7758 -1.7699 -1.7632 -1.7485 -1.7071 -1.6918 -1.6882 -1.6605 -1.6504 -1.6063 -1.5714 -1.5418 -1.2873 -1.2824 -1.2765 -1.2655 -1.2475 -1.2448 -1.1654 -1.1529 -1.1185 -1.0987 -1.0872 -1.0786 -1.0644 -1.0490 -1.0298 -1.0238 -1.0149 -0.9854 -0.9163 -0.9147 -0.8882 -0.8667 -0.8503 -0.8321 -0.8242 -0.7580 -0.7105 -0.7073 -0.7008 -0.6633 -0.6604 -0.6330 -0.5815 -0.5712 -0.5242 -0.5071 -0.3967 -0.3925 -0.3721 -0.3511 -0.3469 -0.3069 -0.3026 -0.2985 -0.2471 -0.2229 -0.1948 -0.1541 -0.1509 -0.1372 -0.0881 -0.0780 -0.0027 0.0010 0.0595 0.0612 0.0897 0.0912 0.1380 0.1383 0.2193 0.2563 0.2848 0.2926 0.2956 0.3126 0.3252 0.3290 0.3490 0.3512 0.3725 0.4304 0.4390 0.4427 0.4458 0.4610 0.4690 0.4709 0.4734 0.4811 0.5234 0.5317 0.5764 0.6550 0.6704 0.6718 0.6953 0.7040 0.7207 0.7349 0.7454 0.7525 0.7552 0.7621 0.7827 0.7948 0.8410 0.8505 0.8689 0.8807 0.8919 0.8988 0.9079 0.9089 0.9128 0.9396 0.9460 1.0051 1.0321 1.0434 1.0486 1.0529 1.0656 1.0699 1.0773 1.0861 1.0897 1.1155 1.1185 1.1490 1.1702 1.1764 1.1801 1.2062 1.2885 1.3036 1.3351 1.3359 1.3532 1.3709 1.3785 1.3819 1.3878 1.3935 1.4182 1.4296 1.4317 1.4855 1.4891 1.5071 1.5112 1.5231 1.5458 1.5740 1.5816 1.5846 1.5857 1.6413 1.6477 1.6507 1.6542 1.6722 1.6777 1.7496 1.7871 1.7922 1.7945 1.7989 1.8142 1.8376 1.8396 1.8443 1.8566 1.8631 1.8671 1.8905 1.8918 1.9344 1.9599 1.9773 1.9801 2.0108 2.0172 2.0234 2.0542 2.0732 2.0760 2.0797 2.0881 2.0920 2.1129 2.1179 2.1265 2.1367 2.1586 2.1616 2.1834 2.2222 2.2243 2.2432 2.2966 2.3084 2.3259 2.3519 2.3742 2.3981 2.4032 2.4132 2.4238 2.4309 2.4393 2.4534 2.4568 2.4579 2.4598 2.4712 2.4941 2.5418 2.5434 2.5528 2.5613 2.5719 2.5800 2.5834 2.5908 2.5989 2.6003 2.6145 2.6214 2.6349 2.6374 2.6579 2.6660 2.7080 2.7173 2.7299 2.9443 2.9603 3.0746 3.0769 3.0854 3.3717 3.6443 3.6634 4.0953 4.1034 4.1474 4.2656 4.3601 4.3754 4.5271 4.5822 4.5953 4.6038 4.6120 4.7801 4.7860 4.8094 5.4187 5.5701 5.7508 5.8130 5.8332 5.8475 5.9041 6.1282 6.2723 6.2790 6.3145 6.5723 6.6432 6.7119 6.7491 6.7847 7.0615 7.0879 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5794 -13.5107 -7.3018 -6.9780 -6.3037 -5.8912 -5.3472 -5.2725 -4.3908 -4.0298 -3.5088 -3.5053 -3.1890 -2.8724 -2.8120 -2.8002 -2.7998 -2.6787 -2.4973 -2.4094 -2.4049 -2.3625 -2.0156 -2.0115 -1.9876 -1.9683 -1.9472 -1.8419 -1.7966 -1.7522 -1.7431 -1.7329 -1.5917 -1.5741 -1.4181 -1.3030 -1.2959 -1.2871 -1.2810 -1.2641 -1.1768 -1.1460 -1.1428 -1.1382 -1.1175 -1.1142 -1.0693 -0.9457 -0.9362 -0.8857 -0.8765 -0.8616 -0.8460 -0.8423 -0.8357 -0.8271 -0.8248 -0.7796 -0.7729 -0.7565 -0.7400 -0.7369 -0.6767 -0.5717 -0.5601 -0.5389 -0.4476 -0.4217 -0.4159 -0.4081 -0.3905 -0.3528 -0.3483 -0.3275 -0.3115 -0.3025 -0.2959 -0.2926 -0.2608 -0.1893 -0.0806 -0.0596 -0.0556 -0.0289 -0.0215 -0.0201 -0.0031 0.0134 0.0547 0.0629 0.0667 0.0842 0.1018 0.1022 0.1074 0.1110 0.2005 0.2024 0.2307 0.2582 0.3582 0.3712 0.3842 0.3894 0.3965 0.4019 0.4195 0.4245 0.4460 0.4488 0.4502 0.4535 0.4986 0.5208 0.5491 0.5658 0.5690 0.5713 0.6158 0.6257 0.6563 0.6582 0.6624 0.6683 0.7040 0.7209 0.7308 0.7342 0.7443 0.7635 0.8413 0.8608 0.8652 0.8856 0.8921 0.9036 0.9106 0.9386 1.0068 1.0113 1.0141 1.0462 1.0602 1.0654 1.0715 1.0757 1.0989 1.1002 1.1094 1.1187 1.1264 1.1580 1.1660 1.1773 1.1865 1.2598 1.2680 1.2768 1.2799 1.2848 1.3053 1.3303 1.3321 1.3347 1.3472 1.3571 1.4229 1.4322 1.4348 1.4566 1.4707 1.4775 1.4952 1.5010 1.5306 1.5437 1.5725 1.6148 1.6275 1.6336 1.6369 1.6527 1.6763 1.7086 1.7273 1.7315 1.7497 1.7560 1.7700 1.7905 1.7966 1.8254 1.8472 1.8744 1.8801 1.9078 1.9212 1.9224 1.9323 1.9570 1.9802 1.9847 1.9914 2.0213 2.0269 2.0464 2.0502 2.0640 2.0907 2.0960 2.1113 2.1145 2.1179 2.1266 2.1311 2.1354 2.1527 2.1712 2.2165 2.2215 2.2645 2.2663 2.2741 2.2777 2.2902 2.3075 2.3139 2.3181 2.3293 2.3343 2.3450 2.3523 2.3559 2.3649 2.3790 2.3978 2.4298 2.4341 2.4430 2.4695 2.4843 2.4920 2.4951 2.5028 2.5064 2.5174 2.5240 2.5490 2.5528 2.5866 2.5913 2.5937 2.6113 2.6573 2.7070 2.7338 2.7398 2.7815 2.8329 2.8403 2.8512 2.8619 2.8655 2.9606 2.9766 2.9811 3.0368 3.0792 3.1890 3.3713 3.7352 3.7740 3.8905 4.0259 4.0531 4.0862 4.2583 4.5134 4.9058 4.9701 5.0500 5.2794 5.3368 5.3684 5.3780 5.5195 5.5949 5.7372 5.9703 6.2334 6.2694 6.3808 6.7909 6.8762 6.9292 6.9941 7.1190 7.2413 7.3597 7.3861 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5793 -13.5107 -7.3038 -6.9755 -5.9773 -5.8649 -5.0301 -4.9547 -4.9521 -4.1130 -4.1065 -4.0574 -3.7487 -3.3662 -3.0208 -2.9577 -2.6645 -2.4445 -2.2836 -2.1873 -2.1741 -1.7906 -1.7755 -1.7715 -1.7633 -1.7519 -1.7071 -1.6916 -1.6873 -1.6599 -1.6492 -1.6047 -1.5713 -1.5417 -1.2879 -1.2817 -1.2772 -1.2655 -1.2470 -1.2441 -1.1644 -1.1525 -1.1205 -1.0975 -1.0877 -1.0789 -1.0664 -1.0491 -1.0298 -1.0245 -1.0132 -0.9861 -0.9160 -0.9151 -0.8881 -0.8669 -0.8500 -0.8305 -0.8257 -0.7581 -0.7112 -0.7069 -0.7016 -0.6651 -0.6604 -0.6324 -0.5783 -0.5679 -0.5219 -0.5111 -0.3993 -0.3925 -0.3722 -0.3505 -0.3483 -0.3061 -0.3035 -0.2943 -0.2474 -0.2218 -0.1933 -0.1528 -0.1501 -0.1408 -0.0895 -0.0815 -0.0022 -0.0002 0.0584 0.0618 0.0897 0.0916 0.1379 0.1384 0.2203 0.2562 0.2857 0.2913 0.2952 0.3133 0.3253 0.3290 0.3493 0.3508 0.3721 0.4295 0.4399 0.4430 0.4468 0.4608 0.4695 0.4708 0.4732 0.4812 0.5220 0.5327 0.5751 0.6542 0.6709 0.6718 0.6967 0.7016 0.7234 0.7339 0.7446 0.7533 0.7553 0.7619 0.7872 0.7951 0.8447 0.8497 0.8689 0.8829 0.8912 0.8995 0.9075 0.9094 0.9124 0.9356 0.9452 0.9956 1.0322 1.0438 1.0504 1.0530 1.0653 1.0731 1.0808 1.0859 1.0895 1.1225 1.1243 1.1420 1.1709 1.1759 1.1798 1.2067 1.2849 1.3049 1.3348 1.3366 1.3555 1.3738 1.3781 1.3814 1.3869 1.3916 1.4170 1.4296 1.4317 1.4780 1.4889 1.5066 1.5114 1.5238 1.5479 1.5758 1.5811 1.5824 1.5849 1.6388 1.6473 1.6511 1.6544 1.6723 1.6750 1.7418 1.7864 1.7929 1.7945 1.7995 1.8105 1.8373 1.8419 1.8446 1.8607 1.8624 1.8693 1.8906 1.8927 1.9369 1.9602 1.9770 1.9794 2.0158 2.0204 2.0286 2.0533 2.0704 2.0751 2.0803 2.0853 2.0912 2.1008 2.1261 2.1274 2.1369 2.1532 2.1633 2.1831 2.2228 2.2249 2.2435 2.2985 2.3100 2.3259 2.3501 2.3745 2.3993 2.4049 2.4128 2.4256 2.4303 2.4380 2.4531 2.4562 2.4581 2.4588 2.4714 2.4936 2.5411 2.5430 2.5530 2.5620 2.5718 2.5801 2.5838 2.5909 2.5985 2.6002 2.6152 2.6213 2.6336 2.6380 2.6548 2.6658 2.7080 2.7174 2.7288 2.9448 2.9641 3.0719 3.0773 3.0879 3.3620 3.6468 3.6602 4.0954 4.1036 4.1511 4.3014 4.3625 4.3752 4.5284 4.5793 4.5905 4.6064 4.6149 4.7395 4.7887 4.7950 5.4222 5.6219 5.7760 5.8226 5.8324 5.8466 5.9328 6.1135 6.2630 6.2778 6.2892 6.4761 6.6667 6.7191 6.7460 6.7783 7.0811 7.0845 the Fermi energy is 2.3878 ev ! total energy = -4875.93264307 Ry Harris-Foulkes estimate = -4875.93264307 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70639.20188236 Ry hartree contribution = 35857.76598786 Ry xc contribution = -2022.07070759 Ry ewald contribution = 31929.88595852 Ry Dispersion Correction = -2.25051380 Ry smearing contrib. (-TS) = -0.06148569 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell convergence has been achieved in 59 iterations negative rho (up, down): 6.207E-04 4.886E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00002479 0.00037988 0.00782164 atom 2 type 1 force = -0.00038313 -0.00002731 0.00782094 atom 3 type 1 force = -0.00007943 0.00005353 0.00600548 atom 4 type 1 force = -0.00000681 0.00002598 0.00736195 atom 5 type 1 force = 0.00061490 0.00063697 -0.01376250 atom 6 type 1 force = 0.00008008 0.00011730 -0.01395219 atom 7 type 1 force = 0.00028375 0.00054955 0.00030154 atom 8 type 1 force = 0.00010461 0.00037808 0.00069933 atom 9 type 1 force = -0.00021882 -0.00022471 0.00167381 atom 10 type 1 force = -0.00054563 -0.00011358 0.00075950 atom 11 type 1 force = -0.00149095 0.00109212 0.00000135 atom 12 type 1 force = -0.00063808 0.00101849 -0.00079707 atom 13 type 1 force = 0.00001186 -0.00034424 0.00784675 atom 14 type 1 force = 0.00026444 0.00000312 0.00783383 atom 15 type 1 force = -0.00006048 -0.00007906 0.00620887 atom 16 type 1 force = 0.00001822 0.00002761 0.00626007 atom 17 type 1 force = 0.00070357 -0.00044095 -0.01382983 atom 18 type 1 force = 0.00113615 0.00024447 -0.01308922 atom 19 type 1 force = -0.00059971 -0.00052849 -0.00012558 atom 20 type 1 force = -0.00073685 -0.00024809 0.00042744 atom 21 type 1 force = -0.00136656 -0.00129783 0.00039468 atom 22 type 1 force = -0.00038239 0.00177297 -0.00081735 atom 23 type 1 force = 0.00074591 0.00019045 -0.00130927 atom 24 type 1 force = 0.00021744 -0.00093715 0.00078853 atom 25 type 1 force = 0.00000527 -0.00025037 0.00784411 atom 26 type 1 force = 0.00038472 -0.00000930 0.00783067 atom 27 type 1 force = 0.00010565 0.00007179 0.00627356 atom 28 type 1 force = 0.00009815 0.00001966 0.00633106 atom 29 type 1 force = 0.00048618 -0.00021134 -0.01323044 atom 30 type 1 force = 0.00122714 -0.00002848 -0.01387627 atom 31 type 1 force = 0.00019402 0.00119745 -0.00006453 atom 32 type 1 force = -0.00017423 0.00041137 -0.00023020 atom 33 type 1 force = -0.00003553 -0.00055071 -0.00025905 atom 34 type 1 force = -0.00000145 0.00101915 -0.00122729 atom 35 type 1 force = 0.00032946 0.00021212 -0.00108686 atom 36 type 1 force = -0.00075302 -0.00045669 0.00018496 atom 37 type 1 force = 0.00001884 0.00027201 0.00781501 atom 38 type 1 force = -0.00024649 -0.00000594 0.00783802 atom 39 type 1 force = 0.00006232 -0.00006626 0.00628588 atom 40 type 1 force = 0.00004088 0.00001739 0.00632904 atom 41 type 1 force = 0.00083394 0.00028559 -0.01322403 atom 42 type 1 force = 0.00073988 -0.00019994 -0.01317355 atom 43 type 1 force = -0.00043731 -0.00004802 0.00034536 atom 44 type 1 force = -0.00099390 0.00008120 0.00065493 atom 45 type 1 force = 0.00003120 -0.00031139 -0.00104056 atom 46 type 1 force = -0.00094654 0.00086982 -0.00168493 atom 47 type 1 force = -0.00042354 -0.00022452 -0.00155655 atom 48 type 1 force = -0.00141822 0.00100215 0.00011798 atom 49 type 2 force = 0.00229137 -0.00066118 0.00060544 atom 50 type 2 force = -0.00235076 -0.00358681 0.00195884 atom 51 type 3 force = -0.00011516 0.00025514 -0.00115600 atom 52 type 3 force = 0.00047992 0.00041069 -0.00236629 atom 53 type 3 force = 0.00150073 -0.00037324 -0.00145625 atom 54 type 3 force = 0.00136961 -0.00139049 0.00069522 Total force = 0.009367 Total SCF correction = 0.000041 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.207E-04 4.886E-04 total stress (Ry/bohr**3) (kbar) P= -28.53 -0.00025347 0.00000008 -0.00000179 -37.29 0.01 -0.26 0.00000008 -0.00025380 -0.00000464 0.01 -37.34 -0.68 -0.00000179 -0.00000464 -0.00007458 -0.26 -0.68 -10.97 number of scf cycles = 61 number of bfgs steps = 60 energy old = -4875.9324311128 Ry energy new = -4875.9326430699 Ry CASE: energy _new < energy _old new trust radius = 0.0761958345 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.765758314 3.519249034 5.208717655 Ni 3.524876766 1.761472400 5.205276790 Ni 3.533774027 3.505008834 6.923226162 Ni 1.789410682 1.766289761 6.926996104 Ni 1.764772791 3.551915763 8.566014752 Ni 3.525280411 1.753562177 8.732908307 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.769320122 7.041373225 5.211261480 Ni 3.529337835 5.280623530 5.206190474 Ni 3.531503265 7.058595296 6.934462036 Ni 1.778939308 5.284583098 6.904233796 Ni 1.742938784 7.024756099 8.593673371 Ni 3.529299774 5.293671458 8.595428267 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.282355312 3.515129002 5.208245437 Ni 7.038905570 1.763422649 5.210459771 Ni 7.040637235 3.517737521 6.906725450 Ni 5.264797038 1.761389958 6.938082769 Ni 5.296657394 3.531715520 8.599959268 Ni 7.050638324 1.776679878 8.596530609 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.283361681 7.037347454 5.212236843 Ni 7.040630023 5.281995536 5.207379096 Ni 7.040337030 7.045958771 6.917045567 Ni 5.280203692 5.280346737 6.917534633 Ni 5.309859122 7.027236714 8.605847226 Ni 7.048742839 5.275081963 8.591445902 N 3.413146511 1.739370034 10.748016291 N 2.330413748 2.517366174 11.338198341 H 4.295536288 2.140509273 11.083601436 H 3.382203395 0.752591738 11.038376046 H 2.130231116 2.153164309 12.279481087 H 1.502459583 2.321388894 10.749840324 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001032 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001030 negative rho (up, down): 6.231E-04 4.955E-04 total cpu time spent up to now is 5394.6 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.382E-04 4.905E-04 total cpu time spent up to now is 5416.5 secs total energy = -4875.93253670 Ry Harris-Foulkes estimate = -4875.93284057 Ry estimated scf accuracy < 0.00155393 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 4.2 negative rho (up, down): 6.444E-04 4.999E-04 total cpu time spent up to now is 5429.1 secs total energy = -4875.92935457 Ry Harris-Foulkes estimate = -4875.93603737 Ry estimated scf accuracy < 0.59258799 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 4.1 negative rho (up, down): 6.589E-04 5.140E-04 total cpu time spent up to now is 5442.5 secs total energy = -4875.93196280 Ry Harris-Foulkes estimate = -4875.93350891 Ry estimated scf accuracy < 0.11903312 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 1.0 negative rho (up, down): 6.706E-04 5.257E-04 total cpu time spent up to now is 5449.7 secs total energy = -4875.93265959 Ry Harris-Foulkes estimate = -4875.93285307 Ry estimated scf accuracy < 0.00526347 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 1.0 negative rho (up, down): 6.399E-04 4.976E-04 total cpu time spent up to now is 5456.8 secs total energy = -4875.93273541 Ry Harris-Foulkes estimate = -4875.93280437 Ry estimated scf accuracy < 0.00129855 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 2.0 negative rho (up, down): 6.237E-04 4.882E-04 total cpu time spent up to now is 5464.7 secs total energy = -4875.93268688 Ry Harris-Foulkes estimate = -4875.93289593 Ry estimated scf accuracy < 0.00364824 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 2.0 negative rho (up, down): 6.229E-04 4.873E-04 total cpu time spent up to now is 5472.5 secs total energy = -4875.93279113 Ry Harris-Foulkes estimate = -4875.93282087 Ry estimated scf accuracy < 0.00046110 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.33E-08, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.876E-04 total cpu time spent up to now is 5479.8 secs total energy = -4875.93281063 Ry Harris-Foulkes estimate = -4875.93281428 Ry estimated scf accuracy < 0.00009586 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.880E-04 total cpu time spent up to now is 5486.9 secs total energy = -4875.93280812 Ry Harris-Foulkes estimate = -4875.93282350 Ry estimated scf accuracy < 0.00028385 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.871E-04 total cpu time spent up to now is 5494.0 secs total energy = -4875.93281387 Ry Harris-Foulkes estimate = -4875.93281968 Ry estimated scf accuracy < 0.00007636 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 negative rho (up, down): 6.203E-04 4.878E-04 total cpu time spent up to now is 5501.2 secs total energy = -4875.93281681 Ry Harris-Foulkes estimate = -4875.93281947 Ry estimated scf accuracy < 0.00005009 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.0 negative rho (up, down): 6.203E-04 4.873E-04 total cpu time spent up to now is 5509.0 secs total energy = -4875.93281167 Ry Harris-Foulkes estimate = -4875.93282358 Ry estimated scf accuracy < 0.00070805 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.199E-04 4.877E-04 total cpu time spent up to now is 5516.2 secs total energy = -4875.93281270 Ry Harris-Foulkes estimate = -4875.93282467 Ry estimated scf accuracy < 0.00118927 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.197E-04 4.878E-04 total cpu time spent up to now is 5523.3 secs total energy = -4875.93281808 Ry Harris-Foulkes estimate = -4875.93282050 Ry estimated scf accuracy < 0.00009374 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 negative rho (up, down): 6.196E-04 4.879E-04 total cpu time spent up to now is 5530.4 secs total energy = -4875.93281902 Ry Harris-Foulkes estimate = -4875.93282039 Ry estimated scf accuracy < 0.00002360 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 1.0 negative rho (up, down): 6.195E-04 4.879E-04 total cpu time spent up to now is 5537.6 secs total energy = -4875.93281959 Ry Harris-Foulkes estimate = -4875.93282007 Ry estimated scf accuracy < 0.00000804 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.0 negative rho (up, down): 6.194E-04 4.879E-04 total cpu time spent up to now is 5545.4 secs total energy = -4875.93281954 Ry Harris-Foulkes estimate = -4875.93282010 Ry estimated scf accuracy < 0.00001174 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.879E-04 total cpu time spent up to now is 5552.4 secs total energy = -4875.93281984 Ry Harris-Foulkes estimate = -4875.93281988 Ry estimated scf accuracy < 0.00000068 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.1 negative rho (up, down): 6.193E-04 4.879E-04 total cpu time spent up to now is 5560.5 secs total energy = -4875.93281979 Ry Harris-Foulkes estimate = -4875.93281996 Ry estimated scf accuracy < 0.00000301 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 1.0 negative rho (up, down): 6.193E-04 4.879E-04 total cpu time spent up to now is 5567.7 secs total energy = -4875.93281987 Ry Harris-Foulkes estimate = -4875.93281990 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 1.0 negative rho (up, down): 6.193E-04 4.879E-04 total cpu time spent up to now is 5574.9 secs total energy = -4875.93281987 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000078 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 1.3 negative rho (up, down): 6.193E-04 4.878E-04 total cpu time spent up to now is 5582.4 secs total energy = -4875.93281989 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.193E-04 4.878E-04 total cpu time spent up to now is 5589.5 secs total energy = -4875.93281989 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000113 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.193E-04 4.878E-04 total cpu time spent up to now is 5596.6 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000079 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.193E-04 4.877E-04 total cpu time spent up to now is 5603.7 secs total energy = -4875.93281989 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000050 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.193E-04 4.877E-04 total cpu time spent up to now is 5610.8 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000045 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.193E-04 4.877E-04 total cpu time spent up to now is 5618.0 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.877E-04 total cpu time spent up to now is 5625.1 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.877E-04 total cpu time spent up to now is 5632.2 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.877E-04 total cpu time spent up to now is 5639.3 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.70E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.877E-04 total cpu time spent up to now is 5646.4 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.877E-04 total cpu time spent up to now is 5653.5 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.877E-04 total cpu time spent up to now is 5660.6 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.877E-04 total cpu time spent up to now is 5667.8 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5674.9 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.877E-04 total cpu time spent up to now is 5682.4 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.59E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5689.6 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5696.8 secs total energy = -4875.93281990 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5704.0 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5711.2 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5718.3 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 4.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.57E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5725.5 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 7.9E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.57E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5732.7 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.57E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5739.9 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.57E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5747.2 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.57E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5754.3 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 7.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.57E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5761.5 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5768.7 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 6.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5775.8 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.35E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5783.0 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5790.1 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5797.2 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5804.3 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5811.4 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5818.6 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5825.7 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5832.8 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 5.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5840.1 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 8.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5847.1 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 4.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5854.3 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 4.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5861.4 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 7.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5868.5 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 3.0E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5875.7 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 5.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5882.8 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 9.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5889.9 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 5.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 total cpu time spent up to now is 5897.0 secs total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.876E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7298 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6651 constr: 0.0000 atom: 5 charge: 7.6872 magn: 0.6257 constr: 0.0000 atom: 6 charge: 7.6871 magn: 0.6306 constr: 0.0000 atom: 7 charge: 7.6932 magn: 0.6189 constr: 0.0000 atom: 8 charge: 7.6933 magn: 0.6317 constr: 0.0000 atom: 9 charge: 7.6875 magn: 0.6465 constr: 0.0000 atom: 10 charge: 7.6876 magn: 0.6489 constr: 0.0000 atom: 11 charge: 7.6755 magn: 0.7091 constr: 0.0000 atom: 12 charge: 7.6632 magn: 0.5922 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7312 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6616 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6552 constr: 0.0000 atom: 17 charge: 7.6872 magn: 0.6287 constr: 0.0000 atom: 18 charge: 7.6871 magn: 0.6182 constr: 0.0000 atom: 19 charge: 7.6926 magn: 0.6196 constr: 0.0000 atom: 20 charge: 7.6921 magn: 0.6310 constr: 0.0000 atom: 21 charge: 7.6877 magn: 0.6488 constr: 0.0000 atom: 22 charge: 7.6909 magn: 0.6450 constr: 0.0000 atom: 23 charge: 7.6798 magn: 0.7108 constr: 0.0000 atom: 24 charge: 7.6784 magn: 0.7072 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7330 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6615 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6560 constr: 0.0000 atom: 29 charge: 7.6872 magn: 0.6201 constr: 0.0000 atom: 30 charge: 7.6872 magn: 0.6323 constr: 0.0000 atom: 31 charge: 7.6933 magn: 0.6189 constr: 0.0000 atom: 32 charge: 7.6923 magn: 0.6332 constr: 0.0000 atom: 33 charge: 7.6903 magn: 0.6472 constr: 0.0000 atom: 34 charge: 7.6882 magn: 0.6434 constr: 0.0000 atom: 35 charge: 7.6842 magn: 0.7119 constr: 0.0000 atom: 36 charge: 7.6786 magn: 0.6909 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7327 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6608 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6541 constr: 0.0000 atom: 41 charge: 7.6870 magn: 0.6216 constr: 0.0000 atom: 42 charge: 7.6872 magn: 0.6199 constr: 0.0000 atom: 43 charge: 7.6931 magn: 0.6208 constr: 0.0000 atom: 44 charge: 7.6927 magn: 0.6331 constr: 0.0000 atom: 45 charge: 7.6904 magn: 0.6482 constr: 0.0000 atom: 46 charge: 7.6900 magn: 0.6488 constr: 0.0000 atom: 47 charge: 7.6812 magn: 0.7171 constr: 0.0000 atom: 48 charge: 7.6758 magn: 0.7189 constr: 0.0000 atom: 49 charge: 1.1208 magn: 0.0057 constr: 0.0000 atom: 50 charge: 1.0952 magn: -0.0011 constr: 0.0000 atom: 51 charge: 0.2258 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5385 magn: 0.0000 constr: 0.0000 atom: 53 charge: 0.2482 magn: 0.0000 constr: 0.0000 atom: 54 charge: 0.5912 magn: -0.0003 constr: 0.0000 total cpu time spent up to now is 5904.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5962 -13.5120 -7.3076 -6.9910 -6.6091 -5.9383 -5.6158 -4.3053 -3.7834 -3.7714 -3.7705 -3.7629 -3.1117 -3.0158 -3.0140 -3.0069 -2.9260 -2.6885 -2.5179 -2.5117 -2.5049 -2.5046 -2.3286 -2.3008 -2.2995 -2.2448 -2.2448 -2.2363 -2.1951 -2.1948 -2.1075 -2.1055 -2.1044 -2.0322 -1.8544 -1.8436 -1.8377 -1.8018 -1.8014 -1.6191 -1.5703 -1.5699 -1.5688 -1.5012 -1.4535 -1.4527 -1.4487 -1.4315 -1.4306 -1.4187 -1.3126 -1.3086 -1.3032 -1.2969 -1.2823 -1.2767 -1.1062 -1.0135 -1.0121 -1.0114 -1.0096 -1.0060 -1.0033 -1.0004 -0.9975 -0.8707 -0.8661 -0.8652 -0.8600 -0.8593 -0.8580 -0.8468 -0.8465 -0.8420 -0.8361 -0.7840 -0.7800 -0.7787 -0.7782 -0.7587 -0.7562 -0.7518 -0.7231 -0.6606 -0.6606 -0.6592 -0.6566 -0.6023 -0.5769 -0.4870 -0.4834 -0.4820 -0.4594 -0.4269 -0.4249 -0.4223 -0.4211 -0.2938 -0.2918 -0.2906 -0.2861 -0.2623 -0.2342 -0.2272 -0.2182 -0.2051 -0.1477 -0.1337 -0.1310 -0.1282 -0.1271 -0.1253 -0.1207 -0.1198 -0.0623 -0.0573 -0.0565 -0.0447 -0.0223 -0.0107 -0.0087 0.0016 0.0044 0.0831 0.0950 0.1015 0.1025 0.1071 0.1122 0.1302 0.1486 0.2505 0.2516 0.2538 0.2761 0.2912 0.2927 0.4416 0.4435 0.4510 0.4663 0.4764 0.5358 0.5507 0.5513 0.5515 0.5516 0.5705 0.5748 0.6077 0.6170 0.6185 0.6234 0.6361 0.6441 0.6446 0.6559 0.6698 0.7246 0.7260 0.7431 0.7709 0.7719 0.7791 0.8073 0.8275 0.8292 0.8320 0.8392 0.8585 0.8643 0.8657 0.8659 0.8682 0.8996 0.9041 0.9317 0.9334 0.9460 0.9571 0.9592 0.9606 0.9707 0.9750 1.0209 1.0430 1.0438 1.0451 1.0707 1.0712 1.0718 1.0810 1.0943 1.1211 1.1254 1.1257 1.1330 1.1858 1.2243 1.2338 1.2418 1.2753 1.2795 1.2939 1.2958 1.3001 1.3019 1.3037 1.3046 1.3064 1.3149 1.4054 1.4574 1.4607 1.4615 1.4762 1.4947 1.4957 1.5006 1.5183 1.5594 1.5711 1.6088 1.6097 1.6362 1.6439 1.6452 1.6457 1.6583 1.6613 1.6637 1.7008 1.7012 1.7205 1.7307 1.7322 1.7907 1.7961 1.7989 1.8130 1.8142 1.8184 1.8209 1.8250 1.8275 1.8291 1.8483 1.9215 1.9220 1.9291 1.9312 1.9392 1.9407 1.9469 1.9470 1.9701 1.9707 2.0203 2.2067 2.2069 2.5438 2.5520 2.5555 2.5932 2.6010 2.6052 2.6169 2.7030 3.1692 3.1831 3.1868 3.1968 3.2858 3.3309 3.3394 3.3605 3.3643 3.6748 3.6828 3.6955 3.8841 4.3260 5.1056 5.2350 5.2438 5.2515 5.2853 5.3141 5.5554 6.0456 6.4999 6.5517 6.6952 6.7781 6.8078 6.8889 6.9353 6.9363 6.9375 7.0857 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5962 -13.5121 -7.3097 -6.9866 -6.2613 -5.9132 -5.3037 -5.2306 -4.3562 -4.0025 -3.5246 -3.5184 -3.1868 -2.9662 -2.8964 -2.8862 -2.8761 -2.7559 -2.6325 -2.6230 -2.5840 -2.5442 -2.3390 -2.3253 -2.2830 -2.1996 -2.1713 -2.1209 -2.1174 -2.0110 -1.9925 -1.9824 -1.9668 -1.9309 -1.7881 -1.7392 -1.7213 -1.6980 -1.6882 -1.6602 -1.6443 -1.6381 -1.6247 -1.5316 -1.5054 -1.4438 -1.4115 -1.4076 -1.4034 -1.4001 -1.3890 -1.3682 -1.3484 -1.3072 -1.3015 -1.2891 -1.2599 -1.2504 -1.2252 -1.2111 -1.2067 -1.1953 -1.1431 -1.1291 -1.1173 -1.0399 -0.9589 -0.9522 -0.8832 -0.8793 -0.8406 -0.8338 -0.8296 -0.8270 -0.8175 -0.8149 -0.8123 -0.8025 -0.7563 -0.6554 -0.6470 -0.6029 -0.6016 -0.5722 -0.5593 -0.5499 -0.5266 -0.5218 -0.4641 -0.4546 -0.4291 -0.4277 -0.4266 -0.4205 -0.3994 -0.3924 -0.3722 -0.3593 -0.3200 -0.2869 -0.2809 -0.2138 -0.1737 -0.1715 -0.1513 -0.1499 -0.1450 -0.1378 -0.1221 -0.1209 -0.1148 -0.1045 -0.0684 -0.0542 -0.0244 -0.0084 -0.0002 0.0230 0.0255 0.0535 0.0638 0.0773 0.0829 0.0881 0.0915 0.0962 0.1284 0.1399 0.1915 0.2015 0.2137 0.2184 0.2245 0.2351 0.2472 0.2503 0.2736 0.2799 0.2971 0.3884 0.3953 0.4158 0.4230 0.4410 0.4442 0.4495 0.4594 0.4625 0.4654 0.4868 0.4944 0.4986 0.5292 0.5334 0.5944 0.6520 0.6585 0.6735 0.6829 0.6864 0.7016 0.7034 0.7125 0.7148 0.7180 0.7273 0.7396 0.7614 0.8417 0.8573 0.8621 0.8628 0.9010 0.9114 0.9163 0.9262 0.9812 0.9881 0.9911 1.0021 1.0179 1.0346 1.0615 1.0802 1.0852 1.1047 1.1104 1.1246 1.1701 1.1841 1.2039 1.2106 1.2173 1.2292 1.2429 1.2445 1.2564 1.2680 1.2740 1.2817 1.2972 1.3123 1.3359 1.3419 1.3447 1.3522 1.3575 1.3645 1.3793 1.4357 1.4412 1.4523 1.4572 1.4667 1.4712 1.4757 1.4813 1.5113 1.5290 1.5302 1.5587 1.5597 1.5649 1.5692 1.6051 1.6262 1.6317 1.6368 1.6394 1.6427 1.6587 1.6616 1.6670 1.6772 1.6847 1.6898 1.7010 1.7196 1.7250 1.7414 1.7448 1.7510 1.7543 1.7579 1.7647 1.7854 1.7874 1.8218 1.8252 1.8322 1.8332 1.8480 1.8663 1.9222 1.9432 1.9500 1.9749 1.9817 2.0444 2.2209 2.2273 2.2680 2.2737 2.4226 2.4280 2.4709 2.5039 2.5109 2.6918 2.8998 3.4528 3.5000 3.6600 3.6861 3.7152 3.7995 4.0015 4.1296 4.6768 4.7543 4.9645 5.0290 5.0347 5.0663 5.2523 5.3084 5.4123 5.6185 5.7573 6.1260 6.2250 6.3989 6.6037 6.7919 6.8594 6.9328 6.9977 7.0617 7.2606 7.3000 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5961 -13.5129 -7.3107 -6.9868 -5.9566 -5.8522 -4.9892 -4.9253 -4.9178 -4.1075 -4.0915 -4.0506 -3.7336 -3.4152 -3.0988 -3.0097 -2.7587 -2.6160 -2.4206 -2.3633 -2.3531 -2.1203 -2.0978 -2.0957 -2.0886 -2.0424 -2.0120 -1.9867 -1.9559 -1.9485 -1.9245 -1.9122 -1.8767 -1.8381 -1.7031 -1.6990 -1.6779 -1.6673 -1.6371 -1.6358 -1.6170 -1.5591 -1.5475 -1.5396 -1.5272 -1.5250 -1.5017 -1.4913 -1.4643 -1.4633 -1.4490 -1.4324 -1.4024 -1.3997 -1.3961 -1.3902 -1.3485 -1.3226 -1.3142 -1.2929 -1.2399 -1.2384 -1.1045 -1.1022 -1.0771 -1.0677 -1.0476 -0.9854 -0.9736 -0.9396 -0.9291 -0.9166 -0.8706 -0.8552 -0.8544 -0.8262 -0.7949 -0.7822 -0.6640 -0.6470 -0.6353 -0.6329 -0.6291 -0.6259 -0.6093 -0.5674 -0.5497 -0.5299 -0.5263 -0.5237 -0.4872 -0.4611 -0.4419 -0.4412 -0.3395 -0.3117 -0.3090 -0.2525 -0.2293 -0.2229 -0.2089 -0.1793 -0.1710 -0.1636 -0.1449 -0.1384 -0.1309 -0.1121 -0.1003 -0.0768 -0.0726 -0.0688 -0.0647 -0.0634 0.0211 0.0244 0.0293 0.0458 0.0638 0.0776 0.0808 0.0880 0.0918 0.1085 0.1101 0.1344 0.1378 0.1405 0.1565 0.1742 0.1981 0.2077 0.2094 0.2219 0.2370 0.2572 0.2626 0.2680 0.2797 0.2900 0.3499 0.3873 0.3952 0.4058 0.4194 0.4375 0.4402 0.4687 0.4834 0.4998 0.5079 0.5085 0.5097 0.5153 0.5194 0.5425 0.5478 0.6009 0.6505 0.6640 0.7010 0.7128 0.7134 0.7317 0.7420 0.7471 0.7535 0.7553 0.7628 0.7700 0.7739 0.8116 0.8388 0.8537 0.8680 0.8825 0.9163 0.9309 0.9323 0.9370 0.9480 1.0127 1.0216 1.0310 1.0347 1.0399 1.0732 1.1028 1.1103 1.1134 1.1543 1.1608 1.1634 1.1653 1.1771 1.1791 1.1834 1.1871 1.2143 1.2297 1.2318 1.2744 1.2823 1.3361 1.3379 1.3464 1.3523 1.3577 1.3606 1.3911 1.4029 1.4121 1.4149 1.4160 1.4324 1.4454 1.4541 1.4641 1.4768 1.4830 1.5196 1.5434 1.5700 1.5815 1.5969 1.6004 1.6458 1.6678 1.6682 1.6855 1.6946 1.7047 1.7069 1.7100 1.7271 1.7355 1.7375 1.7423 1.7488 1.7563 1.7703 1.7935 1.8067 1.8103 1.8175 1.8225 1.8262 1.8273 1.8362 1.8419 1.8448 1.8486 1.8567 1.8588 1.8619 1.8920 1.9271 1.9360 1.9396 1.9965 2.4224 2.4933 2.5330 2.5344 2.6536 2.9970 3.1996 3.2185 3.6398 3.6427 3.8516 3.9612 3.9792 3.9828 4.2299 4.2594 4.3349 4.3564 4.3625 4.5159 4.5179 4.5971 5.3383 5.4369 5.5718 5.5799 5.5917 5.6208 5.7043 6.0023 6.0061 6.0426 6.2128 6.4711 6.5126 6.5588 6.6163 6.7446 6.8786 6.8880 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5961 -13.5129 -7.3088 -6.9889 -6.2598 -5.8995 -5.3056 -5.2332 -4.3606 -4.0062 -3.5212 -3.5188 -3.2016 -2.9462 -2.8969 -2.8856 -2.8757 -2.7632 -2.6319 -2.6229 -2.5836 -2.5353 -2.3387 -2.3256 -2.2808 -2.1990 -2.1772 -2.1226 -2.1185 -2.0113 -1.9922 -1.9823 -1.9682 -1.9251 -1.7855 -1.7397 -1.7214 -1.6981 -1.6880 -1.6594 -1.6494 -1.6386 -1.6247 -1.5310 -1.5088 -1.4447 -1.4110 -1.4078 -1.4043 -1.4002 -1.3860 -1.3681 -1.3487 -1.3077 -1.3014 -1.2902 -1.2608 -1.2494 -1.2253 -1.2126 -1.2070 -1.1959 -1.1446 -1.1296 -1.1172 -1.0401 -0.9587 -0.9523 -0.8835 -0.8797 -0.8403 -0.8348 -0.8294 -0.8271 -0.8182 -0.8150 -0.8115 -0.8025 -0.7568 -0.6562 -0.6463 -0.6049 -0.5972 -0.5717 -0.5575 -0.5496 -0.5254 -0.5207 -0.4640 -0.4571 -0.4291 -0.4275 -0.4263 -0.4200 -0.3995 -0.3930 -0.3722 -0.3612 -0.3207 -0.2865 -0.2804 -0.2145 -0.1738 -0.1721 -0.1512 -0.1495 -0.1468 -0.1369 -0.1218 -0.1200 -0.1155 -0.1074 -0.0677 -0.0566 -0.0243 -0.0087 -0.0005 0.0230 0.0259 0.0546 0.0631 0.0775 0.0848 0.0878 0.0909 0.0956 0.1291 0.1375 0.1895 0.2026 0.2144 0.2176 0.2252 0.2353 0.2476 0.2503 0.2735 0.2811 0.2967 0.3877 0.3953 0.4163 0.4229 0.4422 0.4438 0.4494 0.4610 0.4617 0.4640 0.4858 0.4961 0.4976 0.5309 0.5339 0.5945 0.6531 0.6621 0.6733 0.6824 0.6863 0.7013 0.7047 0.7116 0.7151 0.7183 0.7264 0.7398 0.7584 0.8410 0.8563 0.8623 0.8631 0.9008 0.9096 0.9164 0.9306 0.9799 0.9882 0.9904 1.0021 1.0182 1.0347 1.0627 1.0830 1.0843 1.0995 1.1133 1.1244 1.1700 1.1841 1.2026 1.2118 1.2182 1.2283 1.2437 1.2458 1.2567 1.2674 1.2740 1.2816 1.2916 1.3124 1.3350 1.3423 1.3443 1.3514 1.3575 1.3654 1.3792 1.4347 1.4418 1.4502 1.4575 1.4657 1.4717 1.4749 1.4815 1.5104 1.5303 1.5345 1.5590 1.5599 1.5648 1.5685 1.6050 1.6270 1.6310 1.6368 1.6394 1.6429 1.6570 1.6605 1.6672 1.6775 1.6851 1.6907 1.7015 1.7180 1.7257 1.7415 1.7439 1.7505 1.7537 1.7580 1.7646 1.7814 1.7874 1.8225 1.8274 1.8325 1.8332 1.8481 1.8667 1.9233 1.9428 1.9499 1.9769 1.9821 2.0445 2.2204 2.2284 2.2680 2.2732 2.4198 2.4308 2.4597 2.5069 2.5197 2.6846 2.9042 3.4621 3.4886 3.6627 3.6807 3.7140 3.7870 3.9883 4.1395 4.6888 4.7398 4.9744 5.0287 5.0324 5.0671 5.1863 5.3255 5.4202 5.6000 5.7573 6.1250 6.1903 6.3802 6.5998 6.8237 6.8723 6.9163 6.9981 7.1268 7.2685 7.3002 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5960 -13.5128 -7.3106 -6.9867 -5.9523 -5.8571 -4.9925 -4.9215 -4.9188 -4.0999 -4.0922 -4.0522 -3.7395 -3.4203 -3.0766 -3.0106 -2.7875 -2.6084 -2.4180 -2.3626 -2.3494 -2.1201 -2.0979 -2.0965 -2.0886 -2.0397 -2.0117 -1.9904 -1.9559 -1.9491 -1.9237 -1.9102 -1.8767 -1.8382 -1.7038 -1.6993 -1.6774 -1.6678 -1.6365 -1.6354 -1.6173 -1.5600 -1.5460 -1.5378 -1.5283 -1.5252 -1.5039 -1.4896 -1.4636 -1.4616 -1.4491 -1.4372 -1.4023 -1.3996 -1.3965 -1.3900 -1.3480 -1.3207 -1.3162 -1.2925 -1.2393 -1.2387 -1.1042 -1.1026 -1.0771 -1.0678 -1.0477 -0.9817 -0.9767 -0.9401 -0.9243 -0.9208 -0.8732 -0.8556 -0.8512 -0.8262 -0.7912 -0.7856 -0.6626 -0.6505 -0.6328 -0.6309 -0.6292 -0.6254 -0.6102 -0.5692 -0.5480 -0.5300 -0.5282 -0.5236 -0.4881 -0.4627 -0.4418 -0.4412 -0.3390 -0.3113 -0.3094 -0.2528 -0.2292 -0.2232 -0.2089 -0.1787 -0.1718 -0.1633 -0.1445 -0.1382 -0.1311 -0.1144 -0.0985 -0.0763 -0.0720 -0.0690 -0.0654 -0.0632 0.0200 0.0231 0.0301 0.0449 0.0633 0.0759 0.0819 0.0894 0.0931 0.1089 0.1100 0.1355 0.1376 0.1406 0.1588 0.1737 0.1998 0.2074 0.2093 0.2261 0.2334 0.2574 0.2622 0.2682 0.2797 0.2915 0.3503 0.3841 0.3954 0.4062 0.4188 0.4391 0.4395 0.4706 0.4904 0.4968 0.5082 0.5085 0.5103 0.5157 0.5221 0.5405 0.5437 0.5971 0.6469 0.6638 0.7031 0.7132 0.7154 0.7306 0.7419 0.7472 0.7527 0.7586 0.7622 0.7685 0.7761 0.8117 0.8401 0.8514 0.8653 0.8830 0.9208 0.9310 0.9326 0.9351 0.9462 1.0116 1.0223 1.0314 1.0321 1.0408 1.0715 1.1036 1.1114 1.1121 1.1508 1.1592 1.1631 1.1658 1.1742 1.1825 1.1842 1.1873 1.2115 1.2290 1.2319 1.2754 1.2824 1.3370 1.3386 1.3493 1.3552 1.3576 1.3618 1.3917 1.4070 1.4132 1.4149 1.4177 1.4255 1.4455 1.4536 1.4630 1.4708 1.4827 1.5196 1.5427 1.5710 1.5823 1.5993 1.6011 1.6463 1.6670 1.6688 1.6817 1.6948 1.7053 1.7072 1.7103 1.7281 1.7359 1.7367 1.7431 1.7479 1.7561 1.7692 1.7927 1.8065 1.8103 1.8182 1.8230 1.8263 1.8274 1.8361 1.8420 1.8445 1.8489 1.8561 1.8594 1.8625 1.8921 1.9273 1.9336 1.9396 1.9960 2.4205 2.4959 2.5310 2.5357 2.6571 2.9849 3.2024 3.2151 3.6400 3.6434 3.8562 3.9623 3.9797 4.0161 4.2327 4.2503 4.3313 4.3611 4.3746 4.5081 4.5192 4.5413 5.3485 5.4842 5.5713 5.5812 5.5952 5.6195 5.7602 5.9824 6.0059 6.0401 6.1725 6.4228 6.5127 6.5236 6.6484 6.7604 6.8837 6.8920 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5871 -13.5087 -7.3033 -6.9866 -6.6588 -5.9464 -5.6573 -4.3381 -3.7897 -3.7802 -3.7795 -3.7722 -3.0758 -2.9947 -2.9930 -2.9861 -2.8785 -2.5822 -2.1790 -2.1777 -2.1588 -2.1584 -2.0513 -1.9998 -1.9982 -1.9945 -1.9895 -1.9889 -1.9695 -1.9491 -1.9460 -1.9278 -1.9268 -1.8879 -1.4660 -1.4467 -1.3165 -1.2882 -1.2566 -1.2563 -1.2509 -1.2360 -1.2359 -1.1386 -1.1379 -1.1361 -1.0854 -0.9467 -0.9416 -0.9404 -0.9374 -0.9159 -0.8658 -0.8652 -0.8485 -0.7902 -0.6420 -0.6306 -0.6270 -0.6140 -0.5329 -0.5068 -0.4239 -0.4194 -0.4193 -0.4127 -0.3285 -0.3277 -0.3190 -0.3162 -0.3107 -0.3040 -0.3024 -0.2963 -0.2959 -0.2851 -0.2415 -0.2290 -0.2257 -0.1959 -0.1792 -0.1779 -0.1773 -0.1585 -0.1094 -0.1091 -0.1091 -0.1077 0.0190 0.0234 0.0258 0.0411 0.0540 0.0567 0.0572 0.0604 0.0623 0.2285 0.2295 0.2575 0.2577 0.3064 0.3308 0.3363 0.3412 0.3906 0.3994 0.4147 0.4153 0.4407 0.4452 0.4500 0.4571 0.4587 0.5388 0.5451 0.5469 0.5506 0.5653 0.5682 0.6454 0.6630 0.6637 0.6677 0.6714 0.6729 0.6762 0.7288 0.7301 0.7408 0.7584 0.8598 0.8639 0.8720 0.8891 0.8914 0.8933 0.9017 0.9130 1.0012 1.0024 1.0855 1.1325 1.2082 1.2264 1.2316 1.2394 1.2511 1.2606 1.2620 1.2657 1.2664 1.2665 1.2674 1.3049 1.3061 1.3141 1.3300 1.3303 1.3475 1.3480 1.3606 1.3945 1.4273 1.4298 1.4302 1.4342 1.4444 1.4458 1.4594 1.5006 1.5038 1.5213 1.5467 1.5485 1.5529 1.5688 1.5733 1.5739 1.5793 1.6096 1.6280 1.6283 1.6332 1.6709 1.6725 1.6739 1.6875 1.6901 1.7087 1.7145 1.7256 1.7264 1.7571 1.7730 1.7738 1.7746 1.7805 1.8327 1.8375 1.8854 1.8878 1.8908 1.9024 1.9180 1.9809 2.0029 2.0071 2.0291 2.0357 2.0390 2.0394 2.0441 2.0455 2.0520 2.0563 2.0770 2.1190 2.1211 2.1276 2.1764 2.2088 2.2448 2.3228 2.3660 2.3684 2.3913 2.4169 2.4197 2.4206 2.4332 2.4410 2.4428 2.4493 2.4511 2.4557 2.4618 2.4746 2.4752 2.5018 2.5021 2.5539 2.5741 2.5750 2.5775 2.5801 2.5827 2.5845 2.6732 2.6998 2.7019 2.7025 2.7219 2.7254 2.7324 2.7354 2.7359 2.7454 2.8727 2.9034 2.9127 2.9351 3.0195 3.0431 3.1148 3.1264 3.1297 3.1533 3.3617 3.5885 3.5983 3.6007 3.6645 3.8283 3.8295 3.8318 3.8461 4.1062 4.1131 4.1256 4.2410 4.3578 5.1198 5.2616 5.2686 5.4886 5.5284 5.5627 5.7762 6.0425 6.5132 6.6302 6.7861 6.8602 6.8953 6.9811 7.0544 7.1121 7.1337 7.1338 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5871 -13.5088 -7.3055 -6.9813 -6.3102 -5.9164 -5.3490 -5.2747 -4.3897 -4.0288 -3.5164 -3.5113 -3.1773 -2.8983 -2.8162 -2.8051 -2.8046 -2.6713 -2.5068 -2.4137 -2.4104 -2.3720 -2.0197 -2.0157 -1.9922 -1.9711 -1.9430 -1.8474 -1.8012 -1.7564 -1.7485 -1.7409 -1.5961 -1.5772 -1.4241 -1.3081 -1.2995 -1.2890 -1.2848 -1.2640 -1.1821 -1.1485 -1.1469 -1.1426 -1.1233 -1.1164 -1.0713 -0.9499 -0.9386 -0.8892 -0.8805 -0.8680 -0.8493 -0.8468 -0.8401 -0.8326 -0.8299 -0.7805 -0.7769 -0.7591 -0.7433 -0.7369 -0.6756 -0.5708 -0.5566 -0.5439 -0.4507 -0.4248 -0.4184 -0.4113 -0.3923 -0.3564 -0.3524 -0.3299 -0.3172 -0.3056 -0.3009 -0.2975 -0.2641 -0.1931 -0.0839 -0.0623 -0.0599 -0.0324 -0.0262 -0.0244 -0.0066 0.0098 0.0511 0.0603 0.0629 0.0805 0.0968 0.0993 0.1053 0.1085 0.1959 0.2001 0.2278 0.2533 0.3555 0.3672 0.3803 0.3861 0.3920 0.3975 0.4171 0.4192 0.4404 0.4444 0.4485 0.4520 0.4932 0.5189 0.5428 0.5632 0.5641 0.5666 0.6141 0.6215 0.6522 0.6551 0.6594 0.6645 0.6998 0.7170 0.7248 0.7329 0.7408 0.7618 0.8386 0.8574 0.8617 0.8820 0.8874 0.8993 0.9081 0.9355 1.0042 1.0082 1.0101 1.0496 1.0563 1.0612 1.0703 1.0733 1.0917 1.0965 1.1080 1.1149 1.1242 1.1516 1.1629 1.1711 1.1860 1.2544 1.2611 1.2727 1.2766 1.2831 1.3022 1.3276 1.3313 1.3338 1.3424 1.3536 1.4216 1.4284 1.4321 1.4542 1.4675 1.4742 1.4917 1.4959 1.5285 1.5402 1.5704 1.6115 1.6237 1.6300 1.6337 1.6511 1.6744 1.7108 1.7241 1.7268 1.7484 1.7521 1.7639 1.7879 1.7936 1.8212 1.8442 1.8719 1.8765 1.9095 1.9179 1.9189 1.9280 1.9544 1.9772 1.9802 1.9888 2.0188 2.0231 2.0448 2.0469 2.0623 2.0875 2.0934 2.1084 2.1124 2.1167 2.1248 2.1274 2.1309 2.1428 2.1673 2.2122 2.2189 2.2604 2.2623 2.2707 2.2744 2.2873 2.3051 2.3116 2.3173 2.3246 2.3345 2.3393 2.3454 2.3554 2.3619 2.3759 2.3940 2.4270 2.4308 2.4429 2.4650 2.4799 2.4903 2.4917 2.5003 2.5031 2.5138 2.5208 2.5458 2.5480 2.5826 2.5879 2.5897 2.6082 2.6537 2.7043 2.7314 2.7374 2.7783 2.8304 2.8366 2.8480 2.8598 2.8632 2.9621 2.9749 2.9769 3.0293 3.0723 3.1949 3.3642 3.7245 3.7821 3.8863 4.0428 4.0503 4.0758 4.2689 4.5053 4.8899 4.9827 5.0441 5.2770 5.3586 5.3695 5.4173 5.5072 5.5595 5.7848 5.9680 6.2343 6.2781 6.4039 6.7922 6.8699 6.8982 7.0177 7.0888 7.1805 7.3469 7.4039 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5870 -13.5096 -7.3066 -6.9813 -5.9874 -5.8700 -5.0303 -4.9635 -4.9564 -4.1243 -4.1092 -4.0610 -3.7458 -3.3645 -3.0472 -2.9598 -2.6360 -2.4567 -2.2935 -2.1937 -2.1828 -1.7944 -1.7804 -1.7751 -1.7688 -1.7530 -1.7118 -1.6967 -1.6920 -1.6648 -1.6542 -1.6105 -1.5747 -1.5450 -1.2921 -1.2877 -1.2804 -1.2694 -1.2519 -1.2488 -1.1694 -1.1572 -1.1220 -1.1022 -1.0922 -1.0821 -1.0678 -1.0522 -1.0349 -1.0283 -1.0194 -0.9890 -0.9199 -0.9181 -0.8920 -0.8705 -0.8537 -0.8375 -0.8289 -0.7612 -0.7145 -0.7119 -0.7058 -0.6666 -0.6636 -0.6325 -0.5821 -0.5656 -0.5277 -0.5099 -0.4002 -0.3948 -0.3752 -0.3545 -0.3502 -0.3101 -0.3056 -0.3009 -0.2505 -0.2263 -0.1982 -0.1574 -0.1542 -0.1406 -0.0907 -0.0804 -0.0060 -0.0022 0.0545 0.0571 0.0856 0.0874 0.1346 0.1349 0.2159 0.2523 0.2804 0.2869 0.2918 0.3090 0.3217 0.3248 0.3446 0.3472 0.3691 0.4266 0.4356 0.4387 0.4420 0.4582 0.4653 0.4679 0.4699 0.4782 0.5195 0.5278 0.5744 0.6521 0.6667 0.6682 0.6903 0.6987 0.7168 0.7318 0.7408 0.7492 0.7520 0.7571 0.7794 0.7915 0.8378 0.8476 0.8662 0.8772 0.8882 0.8949 0.9047 0.9054 0.9095 0.9358 0.9431 1.0026 1.0292 1.0401 1.0448 1.0495 1.0620 1.0663 1.0742 1.0823 1.0865 1.1124 1.1148 1.1460 1.1671 1.1734 1.1770 1.2026 1.2860 1.2998 1.3322 1.3326 1.3502 1.3673 1.3748 1.3787 1.3851 1.3905 1.4151 1.4265 1.4285 1.4823 1.4865 1.5038 1.5077 1.5196 1.5424 1.5709 1.5780 1.5815 1.5826 1.6379 1.6450 1.6469 1.6507 1.6685 1.6745 1.7465 1.7841 1.7892 1.7912 1.7960 1.8107 1.8346 1.8371 1.8411 1.8536 1.8601 1.8639 1.8876 1.8882 1.9313 1.9567 1.9746 1.9768 2.0076 2.0140 2.0207 2.0506 2.0699 2.0728 2.0766 2.0848 2.0886 2.1097 2.1150 2.1230 2.1336 2.1554 2.1585 2.1803 2.2189 2.2211 2.2399 2.2933 2.3049 2.3227 2.3488 2.3709 2.3950 2.4002 2.4098 2.4205 2.4278 2.4358 2.4501 2.4536 2.4548 2.4568 2.4681 2.4909 2.5380 2.5406 2.5494 2.5583 2.5687 2.5768 2.5800 2.5878 2.5959 2.5971 2.6117 2.6183 2.6318 2.6344 2.6553 2.6631 2.7050 2.7142 2.7271 2.9415 2.9575 3.0709 3.0733 3.0827 3.3693 3.6412 3.6608 4.0922 4.0995 4.1445 4.2644 4.3569 4.3726 4.5253 4.5799 4.5922 4.6015 4.6089 4.7769 4.7821 4.8071 5.4221 5.5710 5.7508 5.8100 5.8304 5.8447 5.9033 6.1285 6.2689 6.2751 6.3137 6.5748 6.6448 6.7100 6.7492 6.7844 7.0594 7.0854 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5870 -13.5096 -7.3045 -6.9837 -6.3090 -5.9015 -5.3509 -5.2776 -4.3943 -4.0328 -3.5133 -3.5114 -3.1922 -2.8762 -2.8166 -2.8056 -2.8041 -2.6821 -2.5011 -2.4133 -2.4099 -2.3669 -2.0198 -2.0155 -1.9913 -1.9730 -1.9515 -1.8457 -1.8009 -1.7570 -1.7467 -1.7366 -1.5958 -1.5782 -1.4217 -1.3080 -1.3004 -1.2909 -1.2848 -1.2679 -1.1821 -1.1491 -1.1476 -1.1428 -1.1206 -1.1177 -1.0722 -0.9496 -0.9401 -0.8903 -0.8814 -0.8666 -0.8497 -0.8461 -0.8407 -0.8322 -0.8283 -0.7819 -0.7760 -0.7596 -0.7429 -0.7402 -0.6790 -0.5716 -0.5560 -0.5401 -0.4503 -0.4252 -0.4195 -0.4116 -0.3940 -0.3564 -0.3522 -0.3313 -0.3139 -0.3058 -0.3006 -0.2975 -0.2640 -0.1927 -0.0836 -0.0629 -0.0592 -0.0328 -0.0261 -0.0245 -0.0062 0.0101 0.0512 0.0590 0.0630 0.0805 0.0980 0.0986 0.1049 0.1087 0.1965 0.1987 0.2274 0.2540 0.3548 0.3671 0.3809 0.3850 0.3918 0.3979 0.4152 0.4204 0.4423 0.4452 0.4469 0.4502 0.4945 0.5173 0.5452 0.5617 0.5649 0.5670 0.6123 0.6220 0.6526 0.6544 0.6592 0.6647 0.7002 0.7170 0.7271 0.7304 0.7406 0.7606 0.8377 0.8577 0.8619 0.8817 0.8892 0.9002 0.9076 0.9355 1.0037 1.0080 1.0109 1.0436 1.0573 1.0624 1.0684 1.0724 1.0959 1.0972 1.1067 1.1154 1.1232 1.1552 1.1632 1.1741 1.1837 1.2562 1.2648 1.2731 1.2765 1.2814 1.3013 1.3270 1.3285 1.3314 1.3446 1.3542 1.4197 1.4286 1.4317 1.4539 1.4675 1.4740 1.4925 1.4983 1.5277 1.5405 1.5691 1.6114 1.6239 1.6308 1.6339 1.6494 1.6733 1.7050 1.7241 1.7287 1.7465 1.7535 1.7669 1.7874 1.7932 1.8217 1.8439 1.8716 1.8768 1.9046 1.9179 1.9191 1.9294 1.9540 1.9773 1.9815 1.9875 2.0177 2.0243 2.0432 2.0471 2.0609 2.0874 2.0929 2.1082 2.1113 2.1148 2.1234 2.1277 2.1324 2.1494 2.1679 2.2125 2.2183 2.2611 2.2630 2.2709 2.2743 2.2871 2.3044 2.3107 2.3149 2.3260 2.3312 2.3421 2.3491 2.3531 2.3618 2.3758 2.3947 2.4268 2.4307 2.4396 2.4661 2.4810 2.4889 2.4920 2.4998 2.5033 2.5136 2.5207 2.5458 2.5497 2.5833 2.5880 2.5908 2.6079 2.6545 2.7041 2.7309 2.7371 2.7784 2.8299 2.8371 2.8483 2.8590 2.8623 2.9577 2.9742 2.9779 3.0337 3.0761 3.1861 3.3687 3.7323 3.7712 3.8867 4.0237 4.0503 4.0836 4.2563 4.5108 4.9031 4.9673 5.0526 5.2769 5.3364 5.3654 5.3744 5.5195 5.5935 5.7370 5.9683 6.2316 6.2689 6.3826 6.7892 6.8770 6.9316 6.9948 7.1197 7.2410 7.3597 7.3867 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5869 -13.5096 -7.3064 -6.9813 -5.9837 -5.8743 -5.0337 -4.9596 -4.9576 -4.1168 -4.1099 -4.0627 -3.7518 -3.3700 -3.0238 -2.9611 -2.6682 -2.4480 -2.2871 -2.1928 -2.1793 -1.7942 -1.7793 -1.7777 -1.7689 -1.7569 -1.7118 -1.6967 -1.6912 -1.6638 -1.6530 -1.6089 -1.5747 -1.5450 -1.2926 -1.2872 -1.2813 -1.2694 -1.2511 -1.2483 -1.1681 -1.1571 -1.1242 -1.1005 -1.0930 -1.0823 -1.0698 -1.0523 -1.0347 -1.0289 -1.0176 -0.9898 -0.9195 -0.9186 -0.8920 -0.8706 -0.8534 -0.8357 -0.8307 -0.7613 -0.7151 -0.7113 -0.7064 -0.6678 -0.6641 -0.6323 -0.5809 -0.5601 -0.5248 -0.5150 -0.4023 -0.3953 -0.3752 -0.3540 -0.3515 -0.3095 -0.3067 -0.2964 -0.2508 -0.2251 -0.1968 -0.1560 -0.1538 -0.1438 -0.0925 -0.0835 -0.0055 -0.0034 0.0538 0.0574 0.0862 0.0871 0.1346 0.1350 0.2168 0.2522 0.2812 0.2857 0.2916 0.3094 0.3216 0.3250 0.3454 0.3464 0.3688 0.4257 0.4363 0.4391 0.4430 0.4579 0.4662 0.4676 0.4701 0.4781 0.5180 0.5288 0.5731 0.6513 0.6670 0.6683 0.6917 0.6962 0.7197 0.7309 0.7399 0.7501 0.7522 0.7568 0.7841 0.7913 0.8419 0.8465 0.8663 0.8795 0.8874 0.8957 0.9043 0.9060 0.9091 0.9323 0.9415 0.9934 1.0293 1.0403 1.0466 1.0499 1.0614 1.0696 1.0780 1.0819 1.0864 1.1190 1.1209 1.1392 1.1679 1.1729 1.1768 1.2030 1.2818 1.3018 1.3320 1.3332 1.3531 1.3705 1.3745 1.3779 1.3841 1.3886 1.4133 1.4264 1.4285 1.4752 1.4861 1.5032 1.5076 1.5203 1.5448 1.5729 1.5777 1.5790 1.5817 1.6354 1.6443 1.6475 1.6510 1.6686 1.6717 1.7387 1.7837 1.7899 1.7916 1.7963 1.8070 1.8344 1.8391 1.8415 1.8574 1.8592 1.8661 1.8872 1.8897 1.9338 1.9569 1.9737 1.9765 2.0124 2.0175 2.0256 2.0497 2.0673 2.0718 2.0769 2.0824 2.0882 2.0979 2.1226 2.1241 2.1337 2.1499 2.1601 2.1799 2.2194 2.2217 2.2402 2.2951 2.3066 2.3227 2.3468 2.3713 2.3960 2.4019 2.4094 2.4225 2.4271 2.4348 2.4499 2.4527 2.4552 2.4558 2.4682 2.4905 2.5374 2.5399 2.5495 2.5590 2.5688 2.5770 2.5806 2.5878 2.5953 2.5973 2.6124 2.6183 2.6305 2.6350 2.6519 2.6628 2.7050 2.7142 2.7263 2.9420 2.9612 3.0687 3.0737 3.0847 3.3595 3.6439 3.6575 4.0919 4.0999 4.1490 4.2989 4.3595 4.3725 4.5263 4.5775 4.5875 4.6039 4.6118 4.7385 4.7848 4.7916 5.4260 5.6206 5.7757 5.8200 5.8289 5.8444 5.9325 6.1141 6.2608 6.2739 6.2874 6.4784 6.6683 6.7170 6.7449 6.7807 7.0784 7.0823 the Fermi energy is 2.3846 ev ! total energy = -4875.93281991 Ry Harris-Foulkes estimate = -4875.93281991 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70657.29410267 Ry hartree contribution = 35866.75550472 Ry xc contribution = -2022.07936178 Ry ewald contribution = 31938.99785244 Ry Dispersion Correction = -2.25124895 Ry smearing contrib. (-TS) = -0.06146366 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 67 iterations negative rho (up, down): 6.194E-04 4.876E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00003026 0.00037375 0.00781580 atom 2 type 1 force = -0.00037929 -0.00002244 0.00782216 atom 3 type 1 force = -0.00008873 0.00005880 0.00601152 atom 4 type 1 force = -0.00000428 0.00003445 0.00737190 atom 5 type 1 force = 0.00030752 0.00061800 -0.01395053 atom 6 type 1 force = -0.00003493 0.00024995 -0.01397935 atom 7 type 1 force = 0.00092324 0.00037642 -0.00052574 atom 8 type 1 force = 0.00034100 0.00006585 0.00072109 atom 9 type 1 force = -0.00012268 0.00018610 0.00205077 atom 10 type 1 force = -0.00113210 -0.00068382 0.00106857 atom 11 type 1 force = -0.00154201 0.00142037 -0.00034615 atom 12 type 1 force = -0.00111867 0.00141128 -0.00100269 atom 13 type 1 force = 0.00001508 -0.00034513 0.00783843 atom 14 type 1 force = 0.00026915 0.00000519 0.00784120 atom 15 type 1 force = -0.00007651 -0.00007783 0.00621324 atom 16 type 1 force = 0.00001723 0.00002279 0.00625180 atom 17 type 1 force = 0.00067891 -0.00032722 -0.01385992 atom 18 type 1 force = 0.00087380 0.00031339 -0.01320257 atom 19 type 1 force = -0.00047488 -0.00028196 -0.00042157 atom 20 type 1 force = -0.00088165 -0.00033552 0.00056140 atom 21 type 1 force = -0.00112899 -0.00054601 0.00023581 atom 22 type 1 force = -0.00050103 0.00134888 -0.00040412 atom 23 type 1 force = 0.00096662 0.00032391 -0.00144634 atom 24 type 1 force = 0.00052740 -0.00106074 0.00072210 atom 25 type 1 force = -0.00000003 -0.00024825 0.00785851 atom 26 type 1 force = 0.00037475 -0.00000598 0.00782882 atom 27 type 1 force = 0.00011158 0.00007403 0.00623576 atom 28 type 1 force = 0.00009515 0.00002202 0.00631981 atom 29 type 1 force = 0.00061751 0.00010694 -0.01359754 atom 30 type 1 force = 0.00118866 -0.00029003 -0.01397598 atom 31 type 1 force = -0.00027416 0.00131613 0.00054644 atom 32 type 1 force = 0.00003205 -0.00095603 -0.00071247 atom 33 type 1 force = -0.00046473 -0.00003044 0.00136019 atom 34 type 1 force = -0.00046542 0.00086861 -0.00058436 atom 35 type 1 force = 0.00060695 0.00080616 -0.00187522 atom 36 type 1 force = -0.00077343 -0.00082515 -0.00005147 atom 37 type 1 force = 0.00001739 0.00028087 0.00782840 atom 38 type 1 force = -0.00025791 -0.00001139 0.00784139 atom 39 type 1 force = 0.00006881 -0.00006059 0.00629600 atom 40 type 1 force = 0.00003514 0.00001482 0.00630975 atom 41 type 1 force = 0.00073231 0.00055907 -0.01321745 atom 42 type 1 force = 0.00074807 -0.00000853 -0.01352253 atom 43 type 1 force = -0.00088212 0.00077773 -0.00051525 atom 44 type 1 force = -0.00069681 -0.00030569 0.00019279 atom 45 type 1 force = 0.00060188 -0.00027568 -0.00117323 atom 46 type 1 force = -0.00017133 -0.00018316 -0.00040861 atom 47 type 1 force = -0.00071093 0.00015188 -0.00133534 atom 48 type 1 force = -0.00158932 0.00021496 0.00038467 atom 49 type 2 force = 0.00204323 0.00004003 0.00016013 atom 50 type 2 force = -0.00209455 -0.00175666 0.00121969 atom 51 type 3 force = 0.00045552 0.00089161 -0.00081768 atom 52 type 3 force = 0.00060883 -0.00164379 -0.00217982 atom 53 type 3 force = 0.00104014 -0.00086690 -0.00086886 atom 54 type 3 force = 0.00153830 -0.00178506 0.00106667 Total force = 0.009079 Total SCF correction = 0.000043 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.194E-04 4.876E-04 total stress (Ry/bohr**3) (kbar) P= -28.37 -0.00025280 0.00000012 -0.00000128 -37.19 0.02 -0.19 0.00000012 -0.00025262 -0.00000450 0.02 -37.16 -0.66 -0.00000128 -0.00000450 -0.00007321 -0.19 -0.66 -10.77 number of scf cycles = 62 number of bfgs steps = 61 energy old = -4875.9326430699 Ry energy new = -4875.9328199059 Ry CASE: energy _new < energy _old new trust radius = 0.1250552058 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.765946718 3.520210014 5.208666907 Ni 3.524802288 1.761143308 5.204611495 Ni 3.534376476 3.502378044 6.922764368 Ni 1.791180460 1.766211379 6.926183374 Ni 1.764024457 3.551250926 8.564608102 Ni 3.530193791 1.749890723 8.730800183 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.768539571 7.040986766 5.210593147 Ni 3.528612618 5.279868976 5.204389721 Ni 3.530070471 7.054814939 6.933890178 Ni 1.779546757 5.285631459 6.901012722 Ni 1.741629349 7.024098393 8.590175708 Ni 3.527953095 5.290540194 8.594618393 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.282692087 3.515524927 5.205724857 Ni 7.039213834 1.765606249 5.209244999 Ni 7.041235637 3.516688253 6.901511208 Ni 5.264931003 1.761184568 6.934340477 Ni 5.296860739 3.530549164 8.598230717 Ni 7.049348687 1.777824110 8.592759786 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.283462898 7.036514424 5.212399506 Ni 7.039317245 5.283382649 5.207445973 Ni 7.039723613 7.047095601 6.914115874 Ni 5.277027566 5.280796321 6.912306363 Ni 5.311348919 7.023137973 8.602290805 Ni 7.048231411 5.275395640 8.584805753 N 3.399142961 1.710494181 10.743493411 N 2.309052659 2.477896801 11.333441780 H 4.278443061 2.104832075 11.095409350 H 3.361282634 0.719361911 11.019031995 H 2.097229408 2.097726880 12.264753867 H 1.489794615 2.295067724 10.731150630 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001030 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001029 negative rho (up, down): 6.291E-04 4.993E-04 total cpu time spent up to now is 5936.3 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.726E-04 5.233E-04 total cpu time spent up to now is 5962.7 secs total energy = -4875.93237766 Ry Harris-Foulkes estimate = -4875.93304674 Ry estimated scf accuracy < 0.00359139 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.27E-07, avg # of iterations = 5.7 negative rho (up, down): 6.802E-04 5.408E-04 total cpu time spent up to now is 5976.3 secs total energy = -4875.92551835 Ry Harris-Foulkes estimate = -4875.94001125 Ry estimated scf accuracy < 1.25573023 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.27E-07, avg # of iterations = 6.3 negative rho (up, down): 7.082E-04 5.700E-04 total cpu time spent up to now is 5990.3 secs total energy = -4875.93105935 Ry Harris-Foulkes estimate = -4875.93457392 Ry estimated scf accuracy < 0.27315038 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.27E-07, avg # of iterations = 1.1 negative rho (up, down): 7.315E-04 5.930E-04 total cpu time spent up to now is 5997.5 secs total energy = -4875.93264354 Ry Harris-Foulkes estimate = -4875.93307637 Ry estimated scf accuracy < 0.01178341 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.27E-07, avg # of iterations = 1.0 negative rho (up, down): 6.596E-04 5.201E-04 total cpu time spent up to now is 6004.5 secs total energy = -4875.93281841 Ry Harris-Foulkes estimate = -4875.93297738 Ry estimated scf accuracy < 0.00324181 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 2.0 negative rho (up, down): 6.297E-04 4.958E-04 total cpu time spent up to now is 6012.4 secs total energy = -4875.93271802 Ry Harris-Foulkes estimate = -4875.93319143 Ry estimated scf accuracy < 0.00808353 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 2.0 negative rho (up, down): 6.269E-04 4.921E-04 total cpu time spent up to now is 6020.3 secs total energy = -4875.93295773 Ry Harris-Foulkes estimate = -4875.93302157 Ry estimated scf accuracy < 0.00097997 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.910E-04 total cpu time spent up to now is 6027.4 secs total energy = -4875.93299872 Ry Harris-Foulkes estimate = -4875.93300906 Ry estimated scf accuracy < 0.00023886 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.84E-08, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.911E-04 total cpu time spent up to now is 6034.6 secs total energy = -4875.93299529 Ry Harris-Foulkes estimate = -4875.93302880 Ry estimated scf accuracy < 0.00060025 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.84E-08, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.883E-04 total cpu time spent up to now is 6041.8 secs total energy = -4875.93300539 Ry Harris-Foulkes estimate = -4875.93302311 Ry estimated scf accuracy < 0.00024642 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.84E-08, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.885E-04 total cpu time spent up to now is 6049.0 secs total energy = -4875.93301468 Ry Harris-Foulkes estimate = -4875.93301994 Ry estimated scf accuracy < 0.00009640 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.0 negative rho (up, down): 6.203E-04 4.875E-04 total cpu time spent up to now is 6056.9 secs total energy = -4875.93300043 Ry Harris-Foulkes estimate = -4875.93303160 Ry estimated scf accuracy < 0.00183550 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 1.0 negative rho (up, down): 6.199E-04 4.881E-04 total cpu time spent up to now is 6064.0 secs total energy = -4875.93300330 Ry Harris-Foulkes estimate = -4875.93303427 Ry estimated scf accuracy < 0.00306186 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 1.0 negative rho (up, down): 6.195E-04 4.877E-04 total cpu time spent up to now is 6071.2 secs total energy = -4875.93301680 Ry Harris-Foulkes estimate = -4875.93302341 Ry estimated scf accuracy < 0.00025143 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 1.0 negative rho (up, down): 6.193E-04 4.879E-04 total cpu time spent up to now is 6078.4 secs total energy = -4875.93301924 Ry Harris-Foulkes estimate = -4875.93302300 Ry estimated scf accuracy < 0.00006922 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 1.0 negative rho (up, down): 6.191E-04 4.878E-04 total cpu time spent up to now is 6085.5 secs total energy = -4875.93302099 Ry Harris-Foulkes estimate = -4875.93302194 Ry estimated scf accuracy < 0.00001580 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.0 negative rho (up, down): 6.189E-04 4.877E-04 total cpu time spent up to now is 6093.3 secs total energy = -4875.93302081 Ry Harris-Foulkes estimate = -4875.93302196 Ry estimated scf accuracy < 0.00002379 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 1.0 negative rho (up, down): 6.188E-04 4.875E-04 total cpu time spent up to now is 6100.4 secs total energy = -4875.93302137 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000231 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 2.0 negative rho (up, down): 6.187E-04 4.876E-04 total cpu time spent up to now is 6108.2 secs total energy = -4875.93302126 Ry Harris-Foulkes estimate = -4875.93302173 Ry estimated scf accuracy < 0.00000838 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 2.0 negative rho (up, down): 6.187E-04 4.874E-04 total cpu time spent up to now is 6116.1 secs total energy = -4875.93302147 Ry Harris-Foulkes estimate = -4875.93302154 Ry estimated scf accuracy < 0.00000092 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.874E-04 total cpu time spent up to now is 6123.2 secs total energy = -4875.93302147 Ry Harris-Foulkes estimate = -4875.93302158 Ry estimated scf accuracy < 0.00000220 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.873E-04 total cpu time spent up to now is 6130.3 secs total energy = -4875.93302151 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000100 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.872E-04 total cpu time spent up to now is 6137.4 secs total energy = -4875.93302153 Ry Harris-Foulkes estimate = -4875.93302155 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.872E-04 total cpu time spent up to now is 6144.5 secs total energy = -4875.93302151 Ry Harris-Foulkes estimate = -4875.93302158 Ry estimated scf accuracy < 0.00000702 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.872E-04 total cpu time spent up to now is 6151.6 secs total energy = -4875.93302154 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000070 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.871E-04 total cpu time spent up to now is 6158.7 secs total energy = -4875.93302153 Ry Harris-Foulkes estimate = -4875.93302157 Ry estimated scf accuracy < 0.00000163 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.871E-04 total cpu time spent up to now is 6165.8 secs total energy = -4875.93302154 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.80E-11, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.871E-04 total cpu time spent up to now is 6173.0 secs total energy = -4875.93302154 Ry Harris-Foulkes estimate = -4875.93302155 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.15E-11, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.871E-04 total cpu time spent up to now is 6180.0 secs total energy = -4875.93302155 Ry Harris-Foulkes estimate = -4875.93302155 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.871E-04 total cpu time spent up to now is 6187.2 secs total energy = -4875.93302155 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.59E-11, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6194.4 secs total energy = -4875.93302155 Ry Harris-Foulkes estimate = -4875.93302155 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6201.6 secs total energy = -4875.93302155 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6208.8 secs total energy = -4875.93302155 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6215.9 secs total energy = -4875.93302154 Ry Harris-Foulkes estimate = -4875.93302157 Ry estimated scf accuracy < 0.00000191 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6223.0 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6230.1 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6237.3 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6244.6 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6251.7 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.73E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6258.7 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6265.8 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6272.9 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6280.1 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6287.3 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6294.4 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6301.6 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 9.9E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6308.7 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 9.3E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6315.9 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 8.3E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6323.0 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.92E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6330.2 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.90E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6337.4 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 4.1E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.90E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6344.5 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6351.5 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 9.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6358.6 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6365.7 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6372.8 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6380.1 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6387.2 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 8.9E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6394.3 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6401.5 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 7.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6408.6 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6415.7 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 3.8E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6422.8 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 3.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6429.9 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6437.1 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 8.6E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6444.2 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 6.2E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 total cpu time spent up to now is 6451.3 secs total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 2.4E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.186E-04 4.870E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7298 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6620 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6649 constr: 0.0000 atom: 5 charge: 7.6874 magn: 0.6256 constr: 0.0000 atom: 6 charge: 7.6872 magn: 0.6303 constr: 0.0000 atom: 7 charge: 7.6936 magn: 0.6188 constr: 0.0000 atom: 8 charge: 7.6934 magn: 0.6316 constr: 0.0000 atom: 9 charge: 7.6872 magn: 0.6459 constr: 0.0000 atom: 10 charge: 7.6875 magn: 0.6493 constr: 0.0000 atom: 11 charge: 7.6749 magn: 0.7089 constr: 0.0000 atom: 12 charge: 7.6612 magn: 0.5915 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7304 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7313 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6615 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6550 constr: 0.0000 atom: 17 charge: 7.6872 magn: 0.6284 constr: 0.0000 atom: 18 charge: 7.6872 magn: 0.6180 constr: 0.0000 atom: 19 charge: 7.6929 magn: 0.6192 constr: 0.0000 atom: 20 charge: 7.6926 magn: 0.6310 constr: 0.0000 atom: 21 charge: 7.6878 magn: 0.6494 constr: 0.0000 atom: 22 charge: 7.6909 magn: 0.6448 constr: 0.0000 atom: 23 charge: 7.6788 magn: 0.7096 constr: 0.0000 atom: 24 charge: 7.6783 magn: 0.7065 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7329 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6614 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6559 constr: 0.0000 atom: 29 charge: 7.6874 magn: 0.6197 constr: 0.0000 atom: 30 charge: 7.6873 magn: 0.6321 constr: 0.0000 atom: 31 charge: 7.6938 magn: 0.6189 constr: 0.0000 atom: 32 charge: 7.6928 magn: 0.6327 constr: 0.0000 atom: 33 charge: 7.6900 magn: 0.6461 constr: 0.0000 atom: 34 charge: 7.6885 magn: 0.6421 constr: 0.0000 atom: 35 charge: 7.6836 magn: 0.7122 constr: 0.0000 atom: 36 charge: 7.6776 magn: 0.6897 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7328 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6607 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6540 constr: 0.0000 atom: 41 charge: 7.6871 magn: 0.6212 constr: 0.0000 atom: 42 charge: 7.6874 magn: 0.6197 constr: 0.0000 atom: 43 charge: 7.6934 magn: 0.6205 constr: 0.0000 atom: 44 charge: 7.6931 magn: 0.6332 constr: 0.0000 atom: 45 charge: 7.6909 magn: 0.6475 constr: 0.0000 atom: 46 charge: 7.6905 magn: 0.6478 constr: 0.0000 atom: 47 charge: 7.6798 magn: 0.7167 constr: 0.0000 atom: 48 charge: 7.6745 magn: 0.7185 constr: 0.0000 atom: 49 charge: 1.0780 magn: 0.0053 constr: 0.0000 atom: 50 charge: 1.0357 magn: -0.0010 constr: 0.0000 atom: 51 charge: 0.1994 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5377 magn: 0.0001 constr: 0.0000 atom: 53 charge: 0.2146 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6020 magn: -0.0004 constr: 0.0000 total cpu time spent up to now is 6458.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5966 -13.5093 -7.3036 -6.9951 -6.6170 -5.9454 -5.6221 -4.3106 -3.7907 -3.7797 -3.7790 -3.7718 -3.1171 -3.0219 -3.0204 -3.0136 -2.9311 -2.6950 -2.5263 -2.5201 -2.5126 -2.5124 -2.3356 -2.3089 -2.3075 -2.2520 -2.2519 -2.2416 -2.2011 -2.2007 -2.1132 -2.1119 -2.1105 -2.0378 -1.8607 -1.8497 -1.8458 -1.8093 -1.8089 -1.6254 -1.5759 -1.5753 -1.5743 -1.5070 -1.4608 -1.4602 -1.4564 -1.4375 -1.4366 -1.4249 -1.3186 -1.3154 -1.3100 -1.3020 -1.2879 -1.2823 -1.1115 -1.0208 -1.0199 -1.0185 -1.0163 -1.0122 -1.0114 -1.0061 -1.0032 -0.8778 -0.8722 -0.8709 -0.8675 -0.8665 -0.8653 -0.8537 -0.8530 -0.8481 -0.8416 -0.7905 -0.7878 -0.7849 -0.7844 -0.7639 -0.7625 -0.7578 -0.7294 -0.6658 -0.6658 -0.6644 -0.6618 -0.5968 -0.5814 -0.4920 -0.4893 -0.4876 -0.4649 -0.4325 -0.4310 -0.4280 -0.4256 -0.2991 -0.2976 -0.2965 -0.2918 -0.2672 -0.2404 -0.2335 -0.2232 -0.2113 -0.1533 -0.1389 -0.1371 -0.1344 -0.1324 -0.1312 -0.1254 -0.1248 -0.0701 -0.0650 -0.0642 -0.0523 -0.0269 -0.0177 -0.0155 -0.0050 -0.0021 0.0777 0.0890 0.0956 0.0969 0.1021 0.1069 0.1255 0.1438 0.2447 0.2462 0.2483 0.2705 0.2856 0.2870 0.4362 0.4383 0.4456 0.4606 0.4729 0.5306 0.5455 0.5461 0.5463 0.5464 0.5652 0.5693 0.6028 0.6112 0.6130 0.6185 0.6316 0.6389 0.6391 0.6519 0.6643 0.7192 0.7204 0.7382 0.7654 0.7670 0.7736 0.8035 0.8221 0.8249 0.8267 0.8341 0.8538 0.8599 0.8609 0.8613 0.8633 0.8939 0.8986 0.9268 0.9286 0.9401 0.9533 0.9543 0.9560 0.9653 0.9696 1.0163 1.0374 1.0385 1.0392 1.0640 1.0659 1.0667 1.0762 1.0894 1.1167 1.1203 1.1205 1.1279 1.1806 1.2190 1.2288 1.2371 1.2706 1.2745 1.2885 1.2902 1.2946 1.2966 1.2985 1.2989 1.3016 1.3098 1.4000 1.4521 1.4555 1.4566 1.4710 1.4899 1.4907 1.4954 1.5136 1.5550 1.5664 1.6038 1.6048 1.6316 1.6390 1.6402 1.6409 1.6530 1.6563 1.6584 1.6958 1.6964 1.7164 1.7262 1.7281 1.7859 1.7910 1.7943 1.8083 1.8092 1.8129 1.8164 1.8204 1.8234 1.8249 1.8436 1.9172 1.9173 1.9236 1.9245 1.9347 1.9361 1.9424 1.9427 1.9647 1.9657 2.0174 2.2015 2.2024 2.5393 2.5474 2.5506 2.5880 2.5960 2.6002 2.6114 2.6999 3.1650 3.1782 3.1819 3.1911 3.2815 3.3255 3.3338 3.3552 3.3589 3.6711 3.6784 3.6911 3.8808 4.3271 5.1124 5.2287 5.2372 5.2471 5.2834 5.3105 5.5541 6.0494 6.4981 6.5529 6.6986 6.7704 6.8033 6.8846 6.9311 6.9314 6.9381 7.0853 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5965 -13.5094 -7.3057 -6.9905 -6.2693 -5.9207 -5.3100 -5.2386 -4.3623 -4.0078 -3.5328 -3.5268 -3.1921 -2.9729 -2.9049 -2.8945 -2.8823 -2.7615 -2.6391 -2.6297 -2.5908 -2.5521 -2.3457 -2.3323 -2.2910 -2.2058 -2.1779 -2.1285 -2.1248 -2.0164 -1.9990 -1.9888 -1.9729 -1.9373 -1.7943 -1.7461 -1.7294 -1.7054 -1.6960 -1.6665 -1.6508 -1.6446 -1.6311 -1.5376 -1.5107 -1.4491 -1.4184 -1.4147 -1.4102 -1.4063 -1.3945 -1.3760 -1.3545 -1.3130 -1.3079 -1.2956 -1.2677 -1.2575 -1.2308 -1.2166 -1.2125 -1.2007 -1.1486 -1.1351 -1.1231 -1.0455 -0.9649 -0.9586 -0.8889 -0.8851 -0.8469 -0.8411 -0.8362 -0.8330 -0.8236 -0.8212 -0.8191 -0.8083 -0.7622 -0.6589 -0.6542 -0.6084 -0.6063 -0.5771 -0.5583 -0.5554 -0.5328 -0.5260 -0.4693 -0.4594 -0.4351 -0.4340 -0.4328 -0.4256 -0.4054 -0.3976 -0.3778 -0.3655 -0.3253 -0.2936 -0.2875 -0.2194 -0.1806 -0.1795 -0.1577 -0.1564 -0.1512 -0.1432 -0.1277 -0.1269 -0.1207 -0.1100 -0.0756 -0.0606 -0.0296 -0.0148 -0.0065 0.0167 0.0195 0.0486 0.0572 0.0716 0.0779 0.0829 0.0855 0.0909 0.1229 0.1344 0.1863 0.1960 0.2078 0.2126 0.2191 0.2299 0.2422 0.2451 0.2689 0.2750 0.2919 0.3830 0.3898 0.4111 0.4180 0.4357 0.4389 0.4446 0.4546 0.4579 0.4601 0.4819 0.4895 0.4936 0.5241 0.5286 0.5895 0.6463 0.6532 0.6679 0.6779 0.6817 0.6957 0.6976 0.7071 0.7098 0.7126 0.7219 0.7348 0.7557 0.8366 0.8519 0.8567 0.8574 0.8959 0.9064 0.9116 0.9208 0.9760 0.9826 0.9864 0.9970 1.0126 1.0290 1.0569 1.0752 1.0801 1.0998 1.1056 1.1192 1.1654 1.1792 1.1987 1.2058 1.2121 1.2241 1.2379 1.2392 1.2509 1.2625 1.2687 1.2771 1.2918 1.3076 1.3311 1.3370 1.3396 1.3473 1.3523 1.3594 1.3743 1.4305 1.4365 1.4473 1.4520 1.4614 1.4663 1.4707 1.4765 1.5060 1.5236 1.5252 1.5536 1.5545 1.5596 1.5639 1.6001 1.6215 1.6268 1.6319 1.6345 1.6376 1.6539 1.6567 1.6621 1.6724 1.6799 1.6849 1.6963 1.7148 1.7197 1.7363 1.7398 1.7461 1.7496 1.7531 1.7589 1.7803 1.7822 1.8175 1.8202 1.8273 1.8287 1.8426 1.8609 1.9177 1.9387 1.9456 1.9707 1.9767 2.0398 2.2159 2.2223 2.2629 2.2687 2.4181 2.4233 2.4662 2.5001 2.5066 2.6880 2.8955 3.4487 3.4959 3.6565 3.6820 3.7085 3.7958 3.9988 4.1261 4.6725 4.7495 4.9670 5.0233 5.0293 5.0617 5.2509 5.3052 5.4127 5.6174 5.7580 6.1194 6.2302 6.4031 6.5994 6.7938 6.8586 6.9307 6.9964 7.0601 7.2571 7.2953 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5964 -13.5102 -7.3067 -6.9905 -5.9643 -5.8601 -4.9954 -4.9335 -4.9259 -4.1137 -4.0978 -4.0588 -3.7391 -3.4217 -3.1047 -3.0157 -2.7645 -2.6218 -2.4266 -2.3718 -2.3613 -2.1286 -2.1060 -2.1037 -2.0963 -2.0491 -2.0186 -1.9932 -1.9638 -1.9552 -1.9314 -1.9186 -1.8823 -1.8434 -1.7101 -1.7062 -1.6852 -1.6751 -1.6440 -1.6427 -1.6251 -1.5658 -1.5535 -1.5469 -1.5338 -1.5322 -1.5089 -1.4984 -1.4700 -1.4689 -1.4545 -1.4383 -1.4084 -1.4051 -1.4020 -1.3959 -1.3545 -1.3305 -1.3216 -1.2987 -1.2467 -1.2448 -1.1105 -1.1078 -1.0847 -1.0733 -1.0530 -0.9912 -0.9795 -0.9450 -0.9344 -0.9221 -0.8765 -0.8607 -0.8602 -0.8319 -0.8001 -0.7877 -0.6686 -0.6515 -0.6407 -0.6385 -0.6352 -0.6315 -0.6151 -0.5707 -0.5552 -0.5373 -0.5330 -0.5296 -0.4860 -0.4663 -0.4474 -0.4466 -0.3449 -0.3178 -0.3153 -0.2594 -0.2371 -0.2299 -0.2144 -0.1858 -0.1773 -0.1689 -0.1507 -0.1436 -0.1357 -0.1185 -0.1066 -0.0826 -0.0780 -0.0748 -0.0700 -0.0687 0.0151 0.0196 0.0238 0.0404 0.0560 0.0716 0.0735 0.0806 0.0865 0.1026 0.1046 0.1293 0.1318 0.1349 0.1509 0.1683 0.1932 0.2025 0.2046 0.2166 0.2314 0.2512 0.2572 0.2629 0.2746 0.2852 0.3444 0.3830 0.3902 0.4003 0.4147 0.4322 0.4350 0.4639 0.4789 0.4946 0.5024 0.5033 0.5039 0.5095 0.5136 0.5376 0.5428 0.5957 0.6459 0.6584 0.6964 0.7078 0.7084 0.7263 0.7365 0.7423 0.7479 0.7500 0.7577 0.7649 0.7685 0.8063 0.8330 0.8488 0.8634 0.8770 0.9113 0.9252 0.9274 0.9318 0.9426 1.0075 1.0161 1.0246 1.0296 1.0348 1.0682 1.0977 1.1051 1.1086 1.1490 1.1558 1.1583 1.1608 1.1720 1.1743 1.1785 1.1818 1.2093 1.2249 1.2266 1.2692 1.2772 1.3313 1.3329 1.3413 1.3478 1.3526 1.3559 1.3860 1.3982 1.4067 1.4099 1.4108 1.4271 1.4402 1.4487 1.4592 1.4715 1.4781 1.5146 1.5387 1.5650 1.5764 1.5919 1.5952 1.6409 1.6627 1.6634 1.6804 1.6897 1.6998 1.7018 1.7048 1.7224 1.7304 1.7324 1.7373 1.7438 1.7517 1.7654 1.7886 1.8014 1.8053 1.8125 1.8175 1.8210 1.8225 1.8311 1.8373 1.8403 1.8443 1.8517 1.8544 1.8577 1.8873 1.9227 1.9320 1.9346 1.9924 2.4179 2.4892 2.5274 2.5288 2.6493 2.9935 3.1947 3.2142 3.6343 3.6368 3.8477 3.9562 3.9743 3.9802 4.2255 4.2555 4.3307 4.3528 4.3578 4.5095 4.5114 4.5944 5.3409 5.4372 5.5674 5.5767 5.5874 5.6179 5.7034 5.9963 5.9998 6.0454 6.2113 6.4690 6.5079 6.5602 6.6194 6.7482 6.8748 6.8839 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5965 -13.5102 -7.3048 -6.9927 -6.2678 -5.9070 -5.3118 -5.2414 -4.3668 -4.0116 -3.5295 -3.5271 -3.2074 -2.9527 -2.9053 -2.8936 -2.8822 -2.7689 -2.6384 -2.6297 -2.5906 -2.5429 -2.3456 -2.3323 -2.2887 -2.2056 -2.1836 -2.1303 -2.1258 -2.0166 -1.9988 -1.9887 -1.9742 -1.9315 -1.7917 -1.7466 -1.7295 -1.7057 -1.6958 -1.6659 -1.6559 -1.6452 -1.6311 -1.5370 -1.5143 -1.4502 -1.4181 -1.4149 -1.4107 -1.4065 -1.3914 -1.3760 -1.3549 -1.3136 -1.3078 -1.2968 -1.2683 -1.2566 -1.2310 -1.2181 -1.2126 -1.2015 -1.1501 -1.1357 -1.1231 -1.0456 -0.9649 -0.9585 -0.8894 -0.8855 -0.8472 -0.8418 -0.8360 -0.8331 -0.8242 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1.4524 1.4605 1.4666 1.4702 1.4765 1.5048 1.5253 1.5295 1.5538 1.5547 1.5597 1.5633 1.6001 1.6222 1.6261 1.6317 1.6346 1.6380 1.6520 1.6557 1.6622 1.6728 1.6803 1.6857 1.6966 1.7131 1.7206 1.7363 1.7388 1.7456 1.7492 1.7531 1.7589 1.7764 1.7822 1.8178 1.8227 1.8275 1.8285 1.8429 1.8617 1.9184 1.9386 1.9457 1.9727 1.9771 2.0399 2.2155 2.2234 2.2629 2.2681 2.4154 2.4261 2.4556 2.5025 2.5155 2.6804 2.8999 3.4573 3.4846 3.6583 3.6766 3.7077 3.7839 3.9855 4.1351 4.6842 4.7354 4.9765 5.0232 5.0269 5.0625 5.1845 5.3236 5.4182 5.6013 5.7572 6.1181 6.1921 6.3833 6.5963 6.8252 6.8734 6.9172 6.9977 7.1243 7.2652 7.2960 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5964 -13.5101 -7.3066 -6.9904 -5.9599 -5.8651 -4.9988 -4.9293 -4.9273 -4.1063 -4.0983 -4.0605 -3.7450 -3.4268 -3.0820 -3.0169 -2.7937 -2.6141 -2.4240 -2.3713 -2.3573 -2.1286 -2.1061 -2.1044 -2.0962 -2.0462 -2.0181 -1.9970 -1.9637 -1.9555 -1.9308 -1.9167 -1.8824 -1.8435 -1.7107 -1.7064 -1.6846 -1.6758 -1.6433 -1.6423 -1.6254 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0.8471 0.8607 0.8773 0.9162 0.9259 0.9273 0.9297 0.9407 1.0067 1.0165 1.0250 1.0271 1.0357 1.0664 1.0985 1.1062 1.1074 1.1453 1.1540 1.1579 1.1614 1.1694 1.1775 1.1795 1.1819 1.2070 1.2238 1.2268 1.2701 1.2774 1.3321 1.3335 1.3447 1.3501 1.3526 1.3571 1.3865 1.4023 1.4080 1.4094 1.4125 1.4203 1.4403 1.4483 1.4580 1.4661 1.4776 1.5146 1.5378 1.5662 1.5772 1.5942 1.5960 1.6414 1.6618 1.6640 1.6767 1.6898 1.7002 1.7022 1.7053 1.7233 1.7309 1.7316 1.7380 1.7429 1.7514 1.7645 1.7878 1.8012 1.8053 1.8133 1.8179 1.8213 1.8223 1.8311 1.8375 1.8399 1.8444 1.8514 1.8550 1.8581 1.8873 1.9228 1.9292 1.9346 1.9919 2.4159 2.4919 2.5256 2.5300 2.6527 2.9814 3.1974 3.2108 3.6340 3.6379 3.8529 3.9570 3.9752 4.0125 4.2279 4.2467 4.3282 4.3562 4.3701 4.5026 4.5127 4.5388 5.3530 5.4814 5.5672 5.5768 5.5906 5.6163 5.7611 5.9792 5.9993 6.0389 6.1722 6.4247 6.5093 6.5190 6.6517 6.7661 6.8791 6.8888 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5875 -13.5061 -7.2995 -6.9908 -6.6665 -5.9535 -5.6637 -4.3433 -3.7971 -3.7885 -3.7879 -3.7810 -3.0813 -3.0007 -2.9993 -2.9927 -2.8833 -2.5886 -2.1880 -2.1868 -2.1667 -2.1664 -2.0581 -2.0062 -2.0047 -2.0009 -1.9964 -1.9962 -1.9753 -1.9568 -1.9546 -1.9336 -1.9326 -1.8938 -1.4726 -1.4528 -1.3231 -1.2965 -1.2644 -1.2640 -1.2566 -1.2413 -1.2413 -1.1455 -1.1451 -1.1432 -1.0914 -0.9531 -0.9489 -0.9467 -0.9444 -0.9222 -0.8720 -0.8713 -0.8541 -0.7956 -0.6455 -0.6359 -0.6327 -0.6196 -0.5268 -0.5113 -0.4322 -0.4280 -0.4275 -0.4211 -0.3348 -0.3339 -0.3256 -0.3220 -0.3188 -0.3111 -0.3103 -0.3046 -0.3041 -0.2949 -0.2470 -0.2362 -0.2318 -0.2017 -0.1848 -0.1839 -0.1831 -0.1649 -0.1146 -0.1143 -0.1143 -0.1130 0.0134 0.0172 0.0197 0.0341 0.0482 0.0508 0.0518 0.0546 0.0564 0.2221 0.2228 0.2517 0.2520 0.3013 0.3242 0.3297 0.3341 0.3851 0.3938 0.4102 0.4105 0.4356 0.4390 0.4438 0.4505 0.4523 0.5305 0.5373 0.5389 0.5422 0.5585 0.5616 0.6407 0.6557 0.6565 0.6613 0.6649 0.6669 0.6702 0.7235 0.7248 0.7361 0.7535 0.8545 0.8585 0.8665 0.8831 0.8851 0.8877 0.8959 0.9070 0.9952 0.9964 1.0815 1.1286 1.2029 1.2206 1.2253 1.2348 1.2446 1.2541 1.2557 1.2605 1.2612 1.2613 1.2622 1.3000 1.3018 1.3081 1.3246 1.3248 1.3423 1.3426 1.3552 1.3902 1.4215 1.4252 1.4253 1.4287 1.4388 1.4402 1.4551 1.4952 1.4984 1.5152 1.5411 1.5427 1.5474 1.5639 1.5681 1.5688 1.5741 1.6047 1.6230 1.6232 1.6271 1.6666 1.6672 1.6685 1.6800 1.6842 1.7030 1.7094 1.7206 1.7210 1.7525 1.7677 1.7686 1.7692 1.7761 1.8278 1.8324 1.8802 1.8821 1.8867 1.8969 1.9128 1.9753 1.9979 2.0021 2.0233 2.0301 2.0333 2.0339 2.0384 2.0397 2.0469 2.0505 2.0715 2.1139 2.1160 2.1221 2.1715 2.2038 2.2396 2.3174 2.3606 2.3633 2.3865 2.4116 2.4144 2.4156 2.4280 2.4360 2.4372 2.4443 2.4459 2.4503 2.4563 2.4699 2.4706 2.4966 2.4970 2.5488 2.5695 2.5705 2.5726 2.5752 2.5775 2.5800 2.6669 2.6926 2.6973 2.6977 2.7173 2.7204 2.7273 2.7309 2.7311 2.7398 2.8678 2.8983 2.9076 2.9303 3.0144 3.0379 3.1100 3.1219 3.1249 3.1493 3.3572 3.5832 3.5927 3.5955 3.6594 3.8223 3.8243 3.8263 3.8403 4.1022 4.1087 4.1211 4.2389 4.3574 5.1278 5.2545 5.2624 5.4850 5.5254 5.5592 5.7743 6.0460 6.5136 6.6301 6.7896 6.8523 6.8910 6.9769 7.0565 7.1124 7.1287 7.1288 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5875 -13.5062 -7.3017 -6.9853 -6.3182 -5.9239 -5.3553 -5.2826 -4.3958 -4.0341 -3.5246 -3.5197 -3.1827 -2.9049 -2.8238 -2.8135 -2.8117 -2.6764 -2.5134 -2.4205 -2.4182 -2.3790 -2.0266 -2.0228 -1.9983 -1.9792 -1.9495 -1.8539 -1.8084 -1.7643 -1.7548 -1.7466 -1.6028 -1.5840 -1.4304 -1.3159 -1.3066 -1.2960 -1.2913 -1.2706 -1.1905 -1.1552 -1.1532 -1.1500 -1.1294 -1.1226 -1.0768 -0.9565 -0.9453 -0.8965 -0.8887 -0.8756 -0.8558 -0.8530 -0.8481 -0.8405 -0.8361 -0.7859 -0.7830 -0.7647 -0.7492 -0.7428 -0.6808 -0.5760 -0.5547 -0.5459 -0.4565 -0.4309 -0.4248 -0.4172 -0.3983 -0.3630 -0.3588 -0.3361 -0.3232 -0.3119 -0.3083 -0.3046 -0.2702 -0.1993 -0.0899 -0.0685 -0.0659 -0.0392 -0.0335 -0.0311 -0.0119 0.0038 0.0452 0.0541 0.0568 0.0745 0.0909 0.0937 0.1002 0.1029 0.1895 0.1933 0.2217 0.2459 0.3495 0.3608 0.3745 0.3793 0.3845 0.3908 0.4101 0.4124 0.4344 0.4385 0.4426 0.4464 0.4856 0.5119 0.5372 0.5565 0.5574 0.5596 0.6079 0.6164 0.6463 0.6490 0.6537 0.6588 0.6938 0.7106 0.7189 0.7267 0.7342 0.7567 0.8324 0.8523 0.8564 0.8763 0.8802 0.8941 0.9040 0.9303 0.9984 1.0029 1.0043 1.0443 1.0513 1.0560 1.0653 1.0679 1.0868 1.0913 1.1025 1.1094 1.1189 1.1463 1.1580 1.1660 1.1810 1.2491 1.2552 1.2670 1.2707 1.2769 1.2961 1.3221 1.3256 1.3279 1.3374 1.3483 1.4162 1.4232 1.4263 1.4490 1.4620 1.4686 1.4864 1.4907 1.5231 1.5350 1.5649 1.6056 1.6181 1.6250 1.6282 1.6455 1.6690 1.7055 1.7189 1.7219 1.7423 1.7471 1.7589 1.7829 1.7881 1.8156 1.8388 1.8667 1.8710 1.9039 1.9126 1.9136 1.9233 1.9491 1.9720 1.9745 1.9833 2.0131 2.0183 2.0394 2.0417 2.0572 2.0820 2.0883 2.1031 2.1074 2.1115 2.1193 2.1220 2.1257 2.1373 2.1618 2.2061 2.2137 2.2552 2.2567 2.2654 2.2690 2.2820 2.3003 2.3065 2.3121 2.3192 2.3291 2.3347 2.3402 2.3502 2.3569 2.3706 2.3890 2.4218 2.4252 2.4379 2.4597 2.4747 2.4853 2.4862 2.4951 2.4981 2.5077 2.5155 2.5404 2.5430 2.5769 2.5827 2.5850 2.6029 2.6486 2.6998 2.7266 2.7327 2.7731 2.8254 2.8313 2.8430 2.8547 2.8585 2.9571 2.9706 2.9716 3.0246 3.0676 3.1906 3.3598 3.7204 3.7778 3.8798 4.0398 4.0467 4.0710 4.2660 4.5013 4.8859 4.9779 5.0475 5.2723 5.3531 5.3640 5.4168 5.5049 5.5605 5.7834 5.9656 6.2298 6.2808 6.4085 6.7886 6.8700 6.9000 7.0169 7.0846 7.1793 7.3481 7.4050 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5874 -13.5070 -7.3028 -6.9851 -5.9952 -5.8779 -5.0366 -4.9717 -4.9645 -4.1306 -4.1154 -4.0693 -3.7513 -3.3710 -3.0530 -2.9656 -2.6414 -2.4627 -2.2994 -2.2023 -2.1911 -1.8008 -1.7884 -1.7832 -1.7774 -1.7603 -1.7196 -1.7049 -1.6987 -1.6715 -1.6607 -1.6176 -1.5802 -1.5504 -1.3001 -1.2960 -1.2872 -1.2757 -1.2589 -1.2556 -1.1766 -1.1644 -1.1290 -1.1086 -1.1003 -1.0877 -1.0737 -1.0575 -1.0428 -1.0356 -1.0265 -0.9955 -0.9257 -0.9239 -0.8987 -0.8770 -0.8594 -0.8460 -0.8368 -0.7671 -0.7212 -0.7191 -0.7137 -0.6726 -0.6693 -0.6362 -0.5867 -0.5610 -0.5333 -0.5155 -0.4062 -0.4002 -0.3812 -0.3606 -0.3561 -0.3158 -0.3112 -0.3064 -0.2562 -0.2321 -0.2046 -0.1633 -0.1601 -0.1468 -0.0966 -0.0859 -0.0116 -0.0078 0.0465 0.0501 0.0792 0.0811 0.1291 0.1294 0.2092 0.2455 0.2728 0.2784 0.2857 0.3029 0.3157 0.3183 0.3377 0.3404 0.3634 0.4198 0.4298 0.4320 0.4362 0.4533 0.4592 0.4623 0.4640 0.4729 0.5132 0.5219 0.5700 0.6469 0.6604 0.6621 0.6822 0.6903 0.7106 0.7266 0.7339 0.7441 0.7465 0.7494 0.7734 0.7855 0.8325 0.8426 0.8615 0.8715 0.8822 0.8890 0.8994 0.9000 0.9042 0.9292 0.9387 0.9982 1.0242 1.0341 1.0388 1.0438 1.0559 1.0606 1.0691 1.0761 1.0813 1.1070 1.1094 1.1407 1.1620 1.1682 1.1717 1.1963 1.2811 1.2939 1.3272 1.3274 1.3452 1.3615 1.3690 1.3735 1.3799 1.3851 1.4088 1.4213 1.4232 1.4774 1.4815 1.4980 1.5018 1.5141 1.5369 1.5657 1.5721 1.5757 1.5772 1.6322 1.6399 1.6412 1.6453 1.6623 1.6692 1.7412 1.7793 1.7838 1.7857 1.7908 1.8049 1.8293 1.8318 1.8359 1.8484 1.8551 1.8587 1.8821 1.8827 1.9258 1.9514 1.9697 1.9716 2.0023 2.0085 2.0160 2.0448 2.0646 2.0675 2.0714 2.0796 2.0832 2.1044 2.1100 2.1175 2.1283 2.1502 2.1531 2.1750 2.2134 2.2155 2.2346 2.2879 2.2995 2.3175 2.3437 2.3654 2.3898 2.3953 2.4043 2.4151 2.4227 2.4304 2.4447 2.4482 2.4496 2.4519 2.4632 2.4859 2.5321 2.5358 2.5441 2.5531 2.5636 2.5715 2.5748 2.5828 2.5908 2.5921 2.6070 2.6133 2.6267 2.6295 2.6510 2.6583 2.7001 2.7090 2.7226 2.9369 2.9528 3.0651 3.0677 3.0785 3.3653 3.6362 3.6564 4.0865 4.0936 4.1404 4.2613 4.3516 4.3679 4.5221 4.5761 4.5872 4.5972 4.6040 4.7714 4.7758 4.8038 5.4267 5.5710 5.7506 5.8051 5.8255 5.8403 5.9016 6.1303 6.2632 6.2688 6.3120 6.5783 6.6471 6.7066 6.7491 6.7844 7.0553 7.0811 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5875 -13.5070 -7.3007 -6.9876 -6.3170 -5.9091 -5.3572 -5.2857 -4.4004 -4.0382 -3.5214 -3.5198 -3.1979 -2.8825 -2.8241 -2.8139 -2.8112 -2.6874 -2.5075 -2.4201 -2.4178 -2.3737 -2.0268 -2.0223 -1.9978 -1.9807 -1.9583 -1.8524 -1.8077 -1.7649 -1.7526 -1.7428 -1.6026 -1.5849 -1.4281 -1.3160 -1.3077 -1.2976 -1.2913 -1.2743 -1.1907 -1.1553 -1.1546 -1.1502 -1.1269 -1.1238 -1.0777 -0.9562 -0.9468 -0.8976 -0.8891 -0.8745 -0.8563 -0.8525 -0.8485 -0.8401 -0.8344 -0.7873 -0.7819 -0.7652 -0.7487 -0.7461 -0.6840 -0.5766 -0.5565 -0.5402 -0.4561 -0.4314 -0.4258 -0.4178 -0.4002 -0.3627 -0.3588 -0.3377 -0.3193 -0.3121 -0.3084 -0.3039 -0.2703 -0.1991 -0.0894 -0.0692 -0.0652 -0.0394 -0.0336 -0.0312 -0.0118 0.0043 0.0452 0.0529 0.0569 0.0745 0.0918 0.0927 0.0997 0.1039 0.1899 0.1922 0.2212 0.2467 0.3489 0.3606 0.3750 0.3777 0.3844 0.3916 0.4080 0.4135 0.4361 0.4395 0.4410 0.4447 0.4875 0.5109 0.5386 0.5550 0.5583 0.5603 0.6067 0.6159 0.6465 0.6483 0.6536 0.6588 0.6940 0.7107 0.7212 0.7242 0.7341 0.7552 0.8319 0.8525 0.8566 0.8759 0.8844 0.8948 0.9020 0.9303 0.9983 1.0020 1.0050 1.0384 1.0518 1.0574 1.0628 1.0672 1.0910 1.0919 1.1019 1.1096 1.1182 1.1497 1.1583 1.1689 1.1788 1.2505 1.2593 1.2673 1.2708 1.2758 1.2949 1.3213 1.3226 1.3260 1.3396 1.3490 1.4146 1.4227 1.4262 1.4487 1.4621 1.4683 1.4870 1.4933 1.5224 1.5352 1.5635 1.6057 1.6183 1.6259 1.6284 1.6437 1.6679 1.6992 1.7189 1.7236 1.7410 1.7485 1.7616 1.7823 1.7875 1.8161 1.8387 1.8667 1.8714 1.8993 1.9125 1.9138 1.9244 1.9489 1.9721 1.9760 1.9815 2.0119 2.0194 2.0379 2.0420 2.0557 2.0819 2.0876 2.1029 2.1061 2.1094 2.1179 2.1223 2.1271 2.1441 2.1627 2.2061 2.2131 2.2558 2.2576 2.2657 2.2690 2.2820 2.2993 2.3054 2.3098 2.3207 2.3258 2.3372 2.3439 2.3483 2.3568 2.3703 2.3897 2.4215 2.4253 2.4343 2.4606 2.4757 2.4837 2.4869 2.4948 2.4981 2.5075 2.5155 2.5404 2.5446 2.5778 2.5829 2.5859 2.6028 2.6499 2.6989 2.7262 2.7327 2.7732 2.8248 2.8318 2.8434 2.8541 2.8572 2.9529 2.9699 2.9727 3.0286 3.0714 3.1815 3.3642 3.7275 3.7670 3.8805 4.0202 4.0457 4.0798 4.2529 4.5063 4.8986 4.9630 5.0558 5.2725 5.3349 5.3604 5.3687 5.5193 5.5911 5.7380 5.9651 6.2275 6.2688 6.3853 6.7861 6.8778 6.9337 6.9962 7.1198 7.2405 7.3582 7.3877 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5874 -13.5070 -7.3026 -6.9851 -5.9915 -5.8822 -5.0400 -4.9677 -4.9657 -4.1233 -4.1158 -4.0709 -3.7572 -3.3765 -3.0291 -2.9672 -2.6740 -2.4538 -2.2929 -2.2016 -2.1872 -1.8005 -1.7875 -1.7855 -1.7774 -1.7646 -1.7196 -1.7048 -1.6976 -1.6707 -1.6594 -1.6160 -1.5802 -1.5503 -1.3001 -1.2960 -1.2881 -1.2758 -1.2581 -1.2550 -1.1750 -1.1653 -1.1312 -1.1064 -1.1015 -1.0879 -1.0755 -1.0575 -1.0425 -1.0361 -1.0253 -0.9962 -0.9253 -0.9244 -0.8988 -0.8770 -0.8592 -0.8442 -0.8384 -0.7672 -0.7216 -0.7186 -0.7142 -0.6733 -0.6702 -0.6360 -0.5861 -0.5545 -0.5307 -0.5211 -0.4077 -0.4016 -0.3810 -0.3601 -0.3573 -0.3155 -0.3124 -0.3019 -0.2565 -0.2309 -0.2034 -0.1618 -0.1603 -0.1494 -0.0988 -0.0882 -0.0112 -0.0088 0.0468 0.0495 0.0801 0.0805 0.1291 0.1294 0.2101 0.2453 0.2738 0.2769 0.2856 0.3032 0.3155 0.3185 0.3388 0.3394 0.3631 0.4190 0.4304 0.4329 0.4368 0.4529 0.4600 0.4620 0.4644 0.4729 0.5118 0.5227 0.5688 0.6460 0.6605 0.6625 0.6834 0.6882 0.7136 0.7259 0.7325 0.7450 0.7468 0.7489 0.7782 0.7850 0.8367 0.8412 0.8616 0.8739 0.8812 0.8901 0.8991 0.9005 0.9039 0.9267 0.9356 0.9893 1.0243 1.0343 1.0406 1.0442 1.0549 1.0641 1.0729 1.0755 1.0812 1.1131 1.1155 1.1342 1.1628 1.1677 1.1716 1.1966 1.2766 1.2961 1.3270 1.3278 1.3480 1.3646 1.3689 1.3729 1.3788 1.3834 1.4069 1.4213 1.4232 1.4712 1.4807 1.4978 1.5014 1.5145 1.5395 1.5676 1.5719 1.5734 1.5762 1.6301 1.6393 1.6416 1.6455 1.6623 1.6662 1.7333 1.7794 1.7846 1.7865 1.7906 1.8013 1.8295 1.8337 1.8363 1.8520 1.8538 1.8608 1.8817 1.8844 1.9285 1.9517 1.9684 1.9716 2.0068 2.0125 2.0202 2.0442 2.0621 2.0665 2.0714 2.0773 2.0829 2.0933 2.1170 2.1185 2.1285 2.1445 2.1549 2.1747 2.2136 2.2165 2.2348 2.2898 2.3013 2.3175 2.3416 2.3658 2.3906 2.3969 2.4040 2.4174 2.4218 2.4296 2.4446 2.4473 2.4500 2.4508 2.4632 2.4855 2.5318 2.5351 2.5439 2.5539 2.5637 2.5718 2.5753 2.5828 2.5903 2.5925 2.6075 2.6134 2.6254 2.6301 2.6471 2.6579 2.7001 2.7091 2.7217 2.9373 2.9566 3.0634 3.0679 3.0800 3.3555 3.6387 3.6531 4.0861 4.0942 4.1455 4.2949 4.3545 4.3678 4.5229 4.5746 4.5824 4.5994 4.6065 4.7359 4.7785 4.7860 5.4316 5.6180 5.7753 5.8151 5.8234 5.8407 5.9319 6.1148 6.2567 6.2676 6.2849 6.4809 6.6706 6.7129 6.7430 6.7852 7.0738 7.0787 the Fermi energy is 2.3795 ev ! total energy = -4875.93302156 Ry Harris-Foulkes estimate = -4875.93302156 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70688.81290708 Ry hartree contribution = 35882.42046895 Ry xc contribution = -2022.09170885 Ry ewald contribution = 31954.86503308 Ry Dispersion Correction = -2.25248633 Ry smearing contrib. (-TS) = -0.06142133 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell convergence has been achieved in 68 iterations negative rho (up, down): 6.186E-04 4.870E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00003708 0.00036460 0.00782234 atom 2 type 1 force = -0.00037651 -0.00002044 0.00782525 atom 3 type 1 force = -0.00009751 0.00006569 0.00601244 atom 4 type 1 force = -0.00000123 0.00003872 0.00739012 atom 5 type 1 force = 0.00018034 0.00048748 -0.01425433 atom 6 type 1 force = 0.00003133 0.00030547 -0.01410800 atom 7 type 1 force = 0.00115545 0.00004605 -0.00099303 atom 8 type 1 force = 0.00028248 -0.00017758 0.00063808 atom 9 type 1 force = -0.00027864 0.00071684 0.00189046 atom 10 type 1 force = -0.00158829 -0.00084574 0.00103183 atom 11 type 1 force = -0.00142747 0.00150807 -0.00053795 atom 12 type 1 force = -0.00153844 0.00183090 -0.00113174 atom 13 type 1 force = 0.00001636 -0.00034788 0.00783954 atom 14 type 1 force = 0.00027004 0.00000807 0.00785092 atom 15 type 1 force = -0.00009055 -0.00008407 0.00621514 atom 16 type 1 force = 0.00002085 0.00001751 0.00624151 atom 17 type 1 force = 0.00069439 -0.00028099 -0.01399059 atom 18 type 1 force = 0.00064064 0.00031520 -0.01345220 atom 19 type 1 force = -0.00024707 0.00014075 -0.00073780 atom 20 type 1 force = -0.00087128 -0.00033690 0.00050730 atom 21 type 1 force = -0.00059076 0.00041948 -0.00016488 atom 22 type 1 force = -0.00070429 0.00045704 0.00029807 atom 23 type 1 force = 0.00082232 0.00028414 -0.00122878 atom 24 type 1 force = 0.00072324 -0.00077021 0.00059965 atom 25 type 1 force = 0.00000060 -0.00024938 0.00787354 atom 26 type 1 force = 0.00036830 -0.00000226 0.00783232 atom 27 type 1 force = 0.00012029 0.00007521 0.00619742 atom 28 type 1 force = 0.00009288 0.00002243 0.00629499 atom 29 type 1 force = 0.00080106 0.00036191 -0.01396833 atom 30 type 1 force = 0.00117167 -0.00050008 -0.01417283 atom 31 type 1 force = -0.00072565 0.00112350 0.00094543 atom 32 type 1 force = 0.00020097 -0.00192370 -0.00097121 atom 33 type 1 force = -0.00083048 0.00059023 0.00270494 atom 34 type 1 force = -0.00079988 0.00049970 0.00004144 atom 35 type 1 force = 0.00079980 0.00122944 -0.00215230 atom 36 type 1 force = -0.00086359 -0.00125000 -0.00026761 atom 37 type 1 force = 0.00001731 0.00028704 0.00784260 atom 38 type 1 force = -0.00026852 -0.00001135 0.00785286 atom 39 type 1 force = 0.00007968 -0.00006314 0.00629682 atom 40 type 1 force = 0.00003286 0.00001186 0.00627798 atom 41 type 1 force = 0.00065264 0.00067961 -0.01338794 atom 42 type 1 force = 0.00075726 0.00013329 -0.01394487 atom 43 type 1 force = -0.00123606 0.00139942 -0.00128788 atom 44 type 1 force = -0.00022122 -0.00072260 -0.00040005 atom 45 type 1 force = 0.00082845 -0.00022077 -0.00107092 atom 46 type 1 force = 0.00052165 -0.00120388 0.00096162 atom 47 type 1 force = -0.00099031 0.00073771 -0.00116494 atom 48 type 1 force = -0.00156656 -0.00036110 0.00081017 atom 49 type 2 force = 0.00151074 -0.00081949 0.00076051 atom 50 type 2 force = 0.00032556 0.00028340 0.00147670 atom 51 type 3 force = -0.00007373 0.00083203 -0.00073901 atom 52 type 3 force = 0.00149557 -0.00133266 -0.00257425 atom 53 type 3 force = 0.00067519 -0.00138914 0.00017711 atom 54 type 3 force = 0.00006102 -0.00235942 0.00019237 Total force = 0.009893 Total SCF correction = 0.000045 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.186E-04 4.870E-04 total stress (Ry/bohr**3) (kbar) P= -28.11 -0.00025149 0.00000007 -0.00000092 -37.00 0.01 -0.14 0.00000007 -0.00025130 -0.00000372 0.01 -36.97 -0.55 -0.00000092 -0.00000372 -0.00007051 -0.14 -0.55 -10.37 number of scf cycles = 63 number of bfgs steps = 62 energy old = -4875.9328199059 Ry energy new = -4875.9330215580 Ry CASE: energy _new < energy _old new trust radius = 0.1276205243 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767559394 3.521131041 5.208230396 Ni 3.525268889 1.760736873 5.205332718 Ni 3.534830791 3.500290759 6.924938794 Ni 1.791984783 1.765365401 6.926863354 Ni 1.762343051 3.552544736 8.564019822 Ni 3.533408948 1.746348830 8.728130774 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.767755693 7.040616082 5.209292175 Ni 3.527537876 5.278735574 5.203360383 Ni 3.528410547 7.050939150 6.933971731 Ni 1.779798288 5.287255623 6.898571305 Ni 1.741168485 7.023073993 8.586682265 Ni 3.528084828 5.286635217 8.595501918 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.282776984 3.517030806 5.204609118 Ni 7.039653701 1.766467978 5.207325562 Ni 7.042294748 3.516007319 6.898590288 Ni 5.264885688 1.761059042 6.931449862 Ni 5.298622131 3.530622756 8.594572872 Ni 7.047865038 1.778269402 8.589608642 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.282612762 7.036965332 5.211777404 Ni 7.037902780 5.284231150 5.207304883 Ni 7.039996372 7.048230337 6.910978758 Ni 5.274648997 5.280809705 6.908390684 Ni 5.312452877 7.019796414 8.599109305 Ni 7.046686072 5.275469746 8.579736121 N 3.386381771 1.679872106 10.737931455 N 2.289095029 2.437452434 11.327261004 H 4.261921928 2.068338499 11.103494092 H 3.344883453 0.686037291 10.998074563 H 2.065918307 2.040479971 12.247340322 H 1.478696135 2.266395358 10.710653244 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001029 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001030 negative rho (up, down): 6.327E-04 4.971E-04 total cpu time spent up to now is 6490.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 7.036E-04 5.515E-04 total cpu time spent up to now is 6517.2 secs total energy = -4875.93284155 Ry Harris-Foulkes estimate = -4875.93324229 Ry estimated scf accuracy < 0.00286606 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 4.0 negative rho (up, down): 7.044E-04 5.564E-04 total cpu time spent up to now is 6529.2 secs total energy = -4875.92923131 Ry Harris-Foulkes estimate = -4875.93671458 Ry estimated scf accuracy < 0.64786631 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 4.6 negative rho (up, down): 7.286E-04 5.821E-04 total cpu time spent up to now is 6542.3 secs total energy = -4875.93205906 Ry Harris-Foulkes estimate = -4875.93399677 Ry estimated scf accuracy < 0.14562304 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 1.0 negative rho (up, down): 7.451E-04 5.994E-04 total cpu time spent up to now is 6549.5 secs total energy = -4875.93287667 Ry Harris-Foulkes estimate = -4875.93325123 Ry estimated scf accuracy < 0.01105664 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 1.0 negative rho (up, down): 6.607E-04 5.174E-04 total cpu time spent up to now is 6556.8 secs total energy = -4875.93299479 Ry Harris-Foulkes estimate = -4875.93320569 Ry estimated scf accuracy < 0.00441471 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 2.0 negative rho (up, down): 6.368E-04 5.006E-04 total cpu time spent up to now is 6564.6 secs total energy = -4875.93291605 Ry Harris-Foulkes estimate = -4875.93339932 Ry estimated scf accuracy < 0.00828275 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 2.0 negative rho (up, down): 6.322E-04 4.959E-04 total cpu time spent up to now is 6572.5 secs total energy = -4875.93315949 Ry Harris-Foulkes estimate = -4875.93321944 Ry estimated scf accuracy < 0.00088477 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 1.0 negative rho (up, down): 6.288E-04 4.939E-04 total cpu time spent up to now is 6579.7 secs total energy = -4875.93319795 Ry Harris-Foulkes estimate = -4875.93321151 Ry estimated scf accuracy < 0.00028364 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-08, avg # of iterations = 1.0 negative rho (up, down): 6.265E-04 4.928E-04 total cpu time spent up to now is 6586.9 secs total energy = -4875.93319642 Ry Harris-Foulkes estimate = -4875.93322807 Ry estimated scf accuracy < 0.00057273 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.74E-08, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.903E-04 total cpu time spent up to now is 6594.1 secs total energy = -4875.93320825 Ry Harris-Foulkes estimate = -4875.93322096 Ry estimated scf accuracy < 0.00017776 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 1.0 negative rho (up, down): 6.235E-04 4.910E-04 total cpu time spent up to now is 6601.2 secs total energy = -4875.93321499 Ry Harris-Foulkes estimate = -4875.93322055 Ry estimated scf accuracy < 0.00011168 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 2.0 negative rho (up, down): 6.226E-04 4.907E-04 total cpu time spent up to now is 6609.0 secs total energy = -4875.93321482 Ry Harris-Foulkes estimate = -4875.93322400 Ry estimated scf accuracy < 0.00014058 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.899E-04 total cpu time spent up to now is 6616.1 secs total energy = -4875.93321406 Ry Harris-Foulkes estimate = -4875.93322523 Ry estimated scf accuracy < 0.00104335 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.890E-04 total cpu time spent up to now is 6623.2 secs total energy = -4875.93321687 Ry Harris-Foulkes estimate = -4875.93322315 Ry estimated scf accuracy < 0.00022935 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.890E-04 total cpu time spent up to now is 6630.3 secs total energy = -4875.93321401 Ry Harris-Foulkes estimate = -4875.93322823 Ry estimated scf accuracy < 0.00082606 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.884E-04 total cpu time spent up to now is 6637.5 secs total energy = -4875.93321932 Ry Harris-Foulkes estimate = -4875.93322276 Ry estimated scf accuracy < 0.00005339 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.202E-04 4.887E-04 total cpu time spent up to now is 6644.8 secs total energy = -4875.93321880 Ry Harris-Foulkes estimate = -4875.93322391 Ry estimated scf accuracy < 0.00014117 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.201E-04 4.884E-04 total cpu time spent up to now is 6651.9 secs total energy = -4875.93322123 Ry Harris-Foulkes estimate = -4875.93322165 Ry estimated scf accuracy < 0.00000435 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-10, avg # of iterations = 1.0 negative rho (up, down): 6.200E-04 4.883E-04 total cpu time spent up to now is 6659.0 secs total energy = -4875.93322120 Ry Harris-Foulkes estimate = -4875.93322179 Ry estimated scf accuracy < 0.00000933 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-10, avg # of iterations = 1.0 negative rho (up, down): 6.199E-04 4.884E-04 total cpu time spent up to now is 6666.2 secs total energy = -4875.93322119 Ry Harris-Foulkes estimate = -4875.93322194 Ry estimated scf accuracy < 0.00001386 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-10, avg # of iterations = 1.0 negative rho (up, down): 6.199E-04 4.882E-04 total cpu time spent up to now is 6673.2 secs total energy = -4875.93322147 Ry Harris-Foulkes estimate = -4875.93322171 Ry estimated scf accuracy < 0.00000293 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.199E-04 4.882E-04 total cpu time spent up to now is 6680.4 secs total energy = -4875.93322151 Ry Harris-Foulkes estimate = -4875.93322168 Ry estimated scf accuracy < 0.00000237 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6687.6 secs total energy = -4875.93322144 Ry Harris-Foulkes estimate = -4875.93322174 Ry estimated scf accuracy < 0.00001555 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6694.6 secs total energy = -4875.93322141 Ry Harris-Foulkes estimate = -4875.93322185 Ry estimated scf accuracy < 0.00003444 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6701.7 secs total energy = -4875.93322137 Ry Harris-Foulkes estimate = -4875.93322189 Ry estimated scf accuracy < 0.00003111 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6708.8 secs total energy = -4875.93322159 Ry Harris-Foulkes estimate = -4875.93322170 Ry estimated scf accuracy < 0.00000226 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6715.9 secs total energy = -4875.93322159 Ry Harris-Foulkes estimate = -4875.93322169 Ry estimated scf accuracy < 0.00000183 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6722.9 secs total energy = -4875.93322163 Ry Harris-Foulkes estimate = -4875.93322166 Ry estimated scf accuracy < 0.00000078 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6730.1 secs total energy = -4875.93322164 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000070 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6737.2 secs total energy = -4875.93322164 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000055 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6744.4 secs total energy = -4875.93322165 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6751.5 secs total energy = -4875.93322166 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6758.6 secs total energy = -4875.93322164 Ry Harris-Foulkes estimate = -4875.93322168 Ry estimated scf accuracy < 0.00000123 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6765.7 secs total energy = -4875.93322163 Ry Harris-Foulkes estimate = -4875.93322170 Ry estimated scf accuracy < 0.00000573 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6772.9 secs total energy = -4875.93322165 Ry Harris-Foulkes estimate = -4875.93322168 Ry estimated scf accuracy < 0.00000197 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.40E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6780.1 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6787.2 secs total energy = -4875.93322166 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6794.3 secs total energy = -4875.93322166 Ry Harris-Foulkes estimate = -4875.93322168 Ry estimated scf accuracy < 0.00000061 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6801.4 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6808.6 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6815.7 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6822.8 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6830.0 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6837.1 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322168 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6844.3 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6851.4 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6858.4 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.13E-12, avg # of iterations = 1.2 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6865.8 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6872.9 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6880.1 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6887.5 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6894.7 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6901.8 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6908.9 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6916.1 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6923.2 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6930.4 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6937.5 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 6.7E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6944.6 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6951.8 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6958.9 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6966.1 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6973.3 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 4.7E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6980.5 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6987.6 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 6994.7 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7001.8 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7009.0 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7016.2 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7023.2 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.56E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7030.4 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7037.5 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 9.1E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7044.6 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7052.0 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7059.2 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7066.3 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7073.5 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7080.6 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 5.4E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7087.7 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 7.2E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7095.0 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 7.6E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7102.0 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 4.4E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7109.1 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 3.8E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7116.2 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322168 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 84 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7123.3 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 85 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7130.4 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 6.9E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 86 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7137.5 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 9.4E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 87 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7144.6 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 2.8E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 88 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7151.8 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 89 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7159.0 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 4.3E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 90 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7166.1 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 5.4E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 91 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 total cpu time spent up to now is 7173.2 secs total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 2.4E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 92 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.881E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7298 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6619 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6648 constr: 0.0000 atom: 5 charge: 7.6875 magn: 0.6257 constr: 0.0000 atom: 6 charge: 7.6872 magn: 0.6300 constr: 0.0000 atom: 7 charge: 7.6936 magn: 0.6186 constr: 0.0000 atom: 8 charge: 7.6934 magn: 0.6317 constr: 0.0000 atom: 9 charge: 7.6872 magn: 0.6458 constr: 0.0000 atom: 10 charge: 7.6876 magn: 0.6499 constr: 0.0000 atom: 11 charge: 7.6750 magn: 0.7088 constr: 0.0000 atom: 12 charge: 7.6594 magn: 0.5914 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7304 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7314 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6614 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6549 constr: 0.0000 atom: 17 charge: 7.6873 magn: 0.6282 constr: 0.0000 atom: 18 charge: 7.6873 magn: 0.6179 constr: 0.0000 atom: 19 charge: 7.6931 magn: 0.6188 constr: 0.0000 atom: 20 charge: 7.6930 magn: 0.6312 constr: 0.0000 atom: 21 charge: 7.6877 magn: 0.6502 constr: 0.0000 atom: 22 charge: 7.6909 magn: 0.6447 constr: 0.0000 atom: 23 charge: 7.6780 magn: 0.7085 constr: 0.0000 atom: 24 charge: 7.6787 magn: 0.7059 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7328 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6614 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6559 constr: 0.0000 atom: 29 charge: 7.6875 magn: 0.6195 constr: 0.0000 atom: 30 charge: 7.6874 magn: 0.6319 constr: 0.0000 atom: 31 charge: 7.6940 magn: 0.6190 constr: 0.0000 atom: 32 charge: 7.6930 magn: 0.6324 constr: 0.0000 atom: 33 charge: 7.6900 magn: 0.6452 constr: 0.0000 atom: 34 charge: 7.6888 magn: 0.6410 constr: 0.0000 atom: 35 charge: 7.6832 magn: 0.7127 constr: 0.0000 atom: 36 charge: 7.6768 magn: 0.6883 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7328 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6607 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6540 constr: 0.0000 atom: 41 charge: 7.6873 magn: 0.6209 constr: 0.0000 atom: 42 charge: 7.6876 magn: 0.6196 constr: 0.0000 atom: 43 charge: 7.6937 magn: 0.6202 constr: 0.0000 atom: 44 charge: 7.6934 magn: 0.6332 constr: 0.0000 atom: 45 charge: 7.6913 magn: 0.6468 constr: 0.0000 atom: 46 charge: 7.6909 magn: 0.6470 constr: 0.0000 atom: 47 charge: 7.6786 magn: 0.7162 constr: 0.0000 atom: 48 charge: 7.6736 magn: 0.7183 constr: 0.0000 atom: 49 charge: 1.0325 magn: 0.0049 constr: 0.0000 atom: 50 charge: 0.9740 magn: -0.0009 constr: 0.0000 atom: 51 charge: 0.1744 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5385 magn: 0.0002 constr: 0.0000 atom: 53 charge: 0.1842 magn: -0.0000 constr: 0.0000 atom: 54 charge: 0.6078 magn: -0.0005 constr: 0.0000 total cpu time spent up to now is 7180.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5995 -13.5143 -7.3095 -6.9989 -6.6245 -5.9508 -5.6286 -4.3167 -3.7980 -3.7881 -3.7867 -3.7804 -3.1231 -3.0283 -3.0279 -3.0207 -2.9366 -2.7009 -2.5343 -2.5278 -2.5204 -2.5202 -2.3433 -2.3167 -2.3154 -2.2598 -2.2595 -2.2476 -2.2074 -2.2071 -2.1203 -2.1191 -2.1173 -2.0441 -1.8678 -1.8562 -1.8537 -1.8168 -1.8163 -1.6333 -1.5828 -1.5813 -1.5809 -1.5139 -1.4680 -1.4677 -1.4641 -1.4441 -1.4434 -1.4312 -1.3247 -1.3234 -1.3175 -1.3090 -1.2943 -1.2884 -1.1183 -1.0288 -1.0273 -1.0251 -1.0228 -1.0197 -1.0194 -1.0124 -1.0096 -0.8847 -0.8792 -0.8779 -0.8755 -0.8741 -0.8727 -0.8604 -0.8600 -0.8548 -0.8477 -0.7972 -0.7956 -0.7927 -0.7908 -0.7702 -0.7697 -0.7663 -0.7378 -0.6717 -0.6717 -0.6703 -0.6677 -0.5982 -0.5865 -0.4976 -0.4966 -0.4938 -0.4710 -0.4393 -0.4378 -0.4347 -0.4313 -0.3046 -0.3034 -0.3024 -0.2977 -0.2731 -0.2471 -0.2408 -0.2289 -0.2183 -0.1597 -0.1450 -0.1440 -0.1412 -0.1384 -0.1381 -0.1310 -0.1308 -0.0778 -0.0726 -0.0717 -0.0597 -0.0324 -0.0250 -0.0223 -0.0121 -0.0088 0.0717 0.0819 0.0890 0.0907 0.0964 0.1010 0.1199 0.1382 0.2378 0.2397 0.2416 0.2643 0.2793 0.2803 0.4302 0.4324 0.4393 0.4543 0.4673 0.5230 0.5397 0.5404 0.5405 0.5405 0.5603 0.5629 0.5964 0.6043 0.6064 0.6126 0.6254 0.6324 0.6329 0.6466 0.6576 0.7125 0.7136 0.7327 0.7597 0.7612 0.7677 0.7983 0.8161 0.8195 0.8203 0.8283 0.8483 0.8549 0.8550 0.8564 0.8573 0.8878 0.8927 0.9213 0.9233 0.9335 0.9474 0.9486 0.9508 0.9593 0.9632 1.0110 1.0315 1.0326 1.0329 1.0565 1.0602 1.0604 1.0705 1.0836 1.1114 1.1144 1.1147 1.1221 1.1752 1.2127 1.2233 1.2313 1.2654 1.2686 1.2826 1.2840 1.2888 1.2905 1.2924 1.2933 1.2965 1.3042 1.3935 1.4456 1.4494 1.4507 1.4650 1.4843 1.4850 1.4895 1.5084 1.5495 1.5608 1.5982 1.5991 1.6262 1.6335 1.6347 1.6353 1.6470 1.6509 1.6527 1.6900 1.6907 1.7113 1.7208 1.7232 1.7803 1.7852 1.7889 1.8026 1.8036 1.8067 1.8110 1.8150 1.8184 1.8200 1.8380 1.9115 1.9120 1.9174 1.9178 1.9294 1.9308 1.9368 1.9376 1.9586 1.9600 2.0136 2.1957 2.1965 2.5338 2.5419 2.5452 2.5823 2.5904 2.5941 2.6051 2.6964 3.1603 3.1727 3.1761 3.1848 3.2767 3.3193 3.3275 3.3494 3.3531 3.6663 3.6734 3.6860 3.8771 4.3274 5.1198 5.2219 5.2305 5.2428 5.2811 5.3056 5.5524 6.0542 6.4967 6.5544 6.7027 6.7627 6.7974 6.8817 6.9257 6.9258 6.9383 7.0847 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5995 -13.5144 -7.3116 -6.9941 -6.2770 -5.9260 -5.3169 -5.2462 -4.3691 -4.0140 -3.5408 -3.5350 -3.1982 -2.9799 -2.9134 -2.9025 -2.8891 -2.7669 -2.6461 -2.6369 -2.5977 -2.5597 -2.3528 -2.3395 -2.2988 -2.2127 -2.1849 -2.1363 -2.1324 -2.0225 -2.0058 -1.9957 -1.9800 -1.9440 -1.8011 -1.7533 -1.7375 -1.7129 -1.7037 -1.6732 -1.6580 -1.6516 -1.6381 -1.5448 -1.5173 -1.4553 -1.4256 -1.4218 -1.4176 -1.4133 -1.4009 -1.3836 -1.3613 -1.3195 -1.3150 -1.3028 -1.2757 -1.2645 -1.2375 -1.2233 -1.2194 -1.2073 -1.1552 -1.1420 -1.1298 -1.0524 -0.9721 -0.9658 -0.8960 -0.8921 -0.8540 -0.8483 -0.8434 -0.8397 -0.8303 -0.8281 -0.8260 -0.8149 -0.7693 -0.6649 -0.6617 -0.6154 -0.6123 -0.5831 -0.5626 -0.5598 -0.5392 -0.5306 -0.4756 -0.4654 -0.4417 -0.4406 -0.4394 -0.4314 -0.4123 -0.4038 -0.3843 -0.3723 -0.3316 -0.3008 -0.2943 -0.2261 -0.1879 -0.1870 -0.1646 -0.1635 -0.1581 -0.1492 -0.1339 -0.1335 -0.1275 -0.1165 -0.0830 -0.0683 -0.0359 -0.0216 -0.0132 0.0099 0.0132 0.0429 0.0503 0.0653 0.0723 0.0770 0.0789 0.0851 0.1168 0.1283 0.1797 0.1897 0.2014 0.2060 0.2127 0.2240 0.2365 0.2391 0.2638 0.2696 0.2856 0.3767 0.3839 0.4055 0.4123 0.4294 0.4326 0.4391 0.4487 0.4521 0.4536 0.4761 0.4838 0.4877 0.5181 0.5227 0.5839 0.6404 0.6474 0.6618 0.6718 0.6759 0.6892 0.6910 0.7009 0.7035 0.7062 0.7155 0.7288 0.7497 0.8310 0.8460 0.8505 0.8515 0.8902 0.9003 0.9055 0.9146 0.9700 0.9763 0.9803 0.9912 1.0069 1.0232 1.0510 1.0691 1.0741 1.0942 1.0995 1.1127 1.1600 1.1734 1.1927 1.2002 1.2062 1.2186 1.2321 1.2334 1.2448 1.2566 1.2628 1.2715 1.2859 1.3018 1.3251 1.3309 1.3338 1.3419 1.3464 1.3535 1.3684 1.4245 1.4309 1.4418 1.4461 1.4554 1.4606 1.4651 1.4709 1.5000 1.5177 1.5195 1.5479 1.5487 1.5539 1.5579 1.5946 1.6160 1.6210 1.6262 1.6289 1.6318 1.6484 1.6513 1.6566 1.6668 1.6743 1.6792 1.6910 1.7092 1.7140 1.7307 1.7342 1.7404 1.7438 1.7477 1.7525 1.7746 1.7762 1.8122 1.8144 1.8215 1.8233 1.8364 1.8553 1.9123 1.9332 1.9401 1.9660 1.9710 2.0343 2.2102 2.2165 2.2570 2.2632 2.4127 2.4179 2.4605 2.4954 2.5014 2.6833 2.8902 3.4438 3.4913 3.6521 3.6774 3.7014 3.7912 3.9956 4.1219 4.6675 4.7441 4.9699 5.0172 5.0235 5.0563 5.2486 5.3013 5.4124 5.6161 5.7594 6.1125 6.2367 6.4081 6.5941 6.7970 6.8580 6.9290 6.9950 7.0580 7.2528 7.2902 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5994 -13.5152 -7.3125 -6.9939 -5.9710 -5.8666 -5.0024 -4.9414 -4.9337 -4.1209 -4.1045 -4.0668 -3.7454 -3.4288 -3.1110 -3.0223 -2.7705 -2.6277 -2.4332 -2.3798 -2.3692 -2.1365 -2.1137 -2.1117 -2.1040 -2.0563 -2.0252 -2.0004 -1.9719 -1.9626 -1.9383 -1.9254 -1.8886 -1.8496 -1.7175 -1.7136 -1.6929 -1.6828 -1.6510 -1.6497 -1.6331 -1.5733 -1.5609 -1.5543 -1.5411 -1.5396 -1.5170 -1.5055 -1.4764 -1.4751 -1.4604 -1.4452 -1.4151 -1.4112 -1.4083 -1.4023 -1.3612 -1.3381 -1.3292 -1.3053 -1.2537 -1.2518 -1.1170 -1.1146 -1.0922 -1.0806 -1.0591 -0.9973 -0.9866 -0.9518 -0.9405 -0.9295 -0.8846 -0.8674 -0.8669 -0.8382 -0.8061 -0.7947 -0.6753 -0.6580 -0.6473 -0.6449 -0.6423 -0.6381 -0.6217 -0.5759 -0.5614 -0.5445 -0.5407 -0.5361 -0.4886 -0.4719 -0.4534 -0.4527 -0.3513 -0.3244 -0.3219 -0.2666 -0.2444 -0.2375 -0.2207 -0.1925 -0.1840 -0.1752 -0.1571 -0.1498 -0.1415 -0.1256 -0.1133 -0.0891 -0.0843 -0.0812 -0.0762 -0.0749 0.0086 0.0134 0.0177 0.0344 0.0484 0.0650 0.0663 0.0730 0.0811 0.0959 0.0985 0.1232 0.1252 0.1289 0.1445 0.1616 0.1875 0.1964 0.1988 0.2107 0.2247 0.2446 0.2512 0.2571 0.2688 0.2803 0.3380 0.3780 0.3844 0.3937 0.4091 0.4261 0.4290 0.4585 0.4731 0.4878 0.4961 0.4973 0.4978 0.5028 0.5071 0.5317 0.5371 0.5898 0.6399 0.6523 0.6915 0.7018 0.7028 0.7197 0.7298 0.7367 0.7421 0.7438 0.7518 0.7588 0.7619 0.8000 0.8264 0.8433 0.8580 0.8713 0.9056 0.9191 0.9218 0.9255 0.9357 1.0017 1.0102 1.0177 1.0238 1.0291 1.0623 1.0915 1.0991 1.1028 1.1428 1.1499 1.1524 1.1555 1.1660 1.1684 1.1729 1.1758 1.2032 1.2192 1.2209 1.2634 1.2712 1.3256 1.3272 1.3359 1.3422 1.3468 1.3500 1.3803 1.3925 1.4008 1.4041 1.4052 1.4214 1.4343 1.4426 1.4535 1.4658 1.4722 1.5088 1.5334 1.5593 1.5708 1.5861 1.5894 1.6354 1.6570 1.6578 1.6745 1.6841 1.6942 1.6960 1.6988 1.7170 1.7247 1.7266 1.7317 1.7382 1.7462 1.7597 1.7830 1.7955 1.7995 1.8068 1.8118 1.8154 1.8169 1.8253 1.8318 1.8348 1.8391 1.8459 1.8493 1.8527 1.8817 1.9173 1.9268 1.9288 1.9875 2.4125 2.4843 2.5213 2.5227 2.6446 2.9891 3.1890 3.2089 3.6283 3.6303 3.8432 3.9504 3.9685 3.9766 4.2200 4.2506 4.3257 4.3481 4.3527 4.5027 4.5046 4.5913 5.3451 5.4372 5.5619 5.5726 5.5827 5.6147 5.7019 5.9898 5.9932 6.0485 6.2102 6.4666 6.5025 6.5616 6.6236 6.7528 6.8700 6.8787 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5994 -13.5152 -7.3106 -6.9962 -6.2756 -5.9122 -5.3186 -5.2493 -4.3737 -4.0180 -3.5376 -3.5350 -3.2139 -2.9595 -2.9133 -2.9013 -2.8893 -2.7746 -2.6453 -2.6369 -2.5977 -2.5501 -2.3528 -2.3393 -2.2965 -2.2128 -2.1905 -2.1380 -2.1334 -2.0227 -2.0059 -1.9957 -1.9807 -1.9382 -1.7986 -1.7537 -1.7373 -1.7133 -1.7036 -1.6729 -1.6629 -1.6521 -1.6383 -1.5440 -1.5211 -1.4565 -1.4256 -1.4219 -1.4176 -1.4134 -1.3978 -1.3839 -1.3616 -1.3202 -1.3148 -1.3041 -1.2757 -1.2640 -1.2377 -1.2248 -1.2191 -1.2084 -1.1567 -1.1424 -1.1299 -1.0524 -0.9722 -0.9655 -0.8966 -0.8925 -0.8544 -0.8487 -0.8429 -0.8399 -0.8310 -0.8279 -0.8245 -0.8159 -0.7700 -0.6664 -0.6612 -0.6165 -0.6096 -0.5829 -0.5625 -0.5570 -0.5379 -0.5279 -0.4755 -0.4684 -0.4417 -0.4407 -0.4382 -0.4315 -0.4110 -0.4051 -0.3853 -0.3737 -0.3318 -0.3000 -0.2937 -0.2264 -0.1898 -0.1869 -0.1644 -0.1631 -0.1602 -0.1483 -0.1338 -0.1322 -0.1282 -0.1190 -0.0818 -0.0693 -0.0371 -0.0215 -0.0129 0.0095 0.0134 0.0445 0.0490 0.0656 0.0730 0.0757 0.0793 0.0839 0.1175 0.1260 0.1773 0.1910 0.2020 0.2056 0.2149 0.2245 0.2363 0.2391 0.2637 0.2707 0.2853 0.3753 0.3832 0.4057 0.4124 0.4305 0.4326 0.4384 0.4490 0.4514 0.4538 0.4746 0.4855 0.4869 0.5203 0.5233 0.5834 0.6415 0.6513 0.6620 0.6716 0.6748 0.6892 0.6928 0.7004 0.7035 0.7059 0.7148 0.7285 0.7469 0.8305 0.8445 0.8509 0.8521 0.8894 0.8980 0.9054 0.9199 0.9685 0.9766 0.9788 0.9912 1.0079 1.0231 1.0520 1.0717 1.0731 1.0886 1.1028 1.1133 1.1595 1.1733 1.1917 1.2016 1.2068 1.2177 1.2327 1.2349 1.2453 1.2563 1.2626 1.2710 1.2804 1.3020 1.3236 1.3315 1.3335 1.3407 1.3465 1.3548 1.3683 1.4238 1.4310 1.4397 1.4468 1.4546 1.4608 1.4648 1.4706 1.4984 1.5195 1.5239 1.5480 1.5488 1.5541 1.5575 1.5946 1.6165 1.6204 1.6259 1.6290 1.6323 1.6462 1.6501 1.6565 1.6673 1.6748 1.6801 1.6910 1.7074 1.7149 1.7304 1.7332 1.7400 1.7437 1.7474 1.7525 1.7708 1.7763 1.8123 1.8172 1.8216 1.8230 1.8369 1.8565 1.9125 1.9336 1.9407 1.9679 1.9716 2.0345 2.2098 2.2177 2.2572 2.2623 2.4099 2.4206 2.4506 2.4970 2.5104 2.6756 2.8946 3.4517 3.4801 3.6532 3.6717 3.7010 3.7801 3.9822 4.1299 4.6788 4.7303 4.9786 5.0171 5.0210 5.0571 5.1826 5.3209 5.4155 5.6027 5.7579 6.1111 6.1955 6.3875 6.5917 6.8262 6.8750 6.9185 6.9964 7.1215 7.2612 7.2913 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5994 -13.5152 -7.3124 -6.9938 -5.9665 -5.8716 -5.0057 -4.9376 -4.9348 -4.1133 -4.1052 -4.0685 -3.7515 -3.4339 -3.0876 -3.0242 -2.8000 -2.6197 -2.4304 -2.3800 -2.3646 -2.1366 -2.1140 -2.1123 -2.1038 -2.0533 -2.0252 -2.0040 -1.9717 -1.9626 -1.9386 -1.9231 -1.8886 -1.8496 -1.7179 -1.7137 -1.6917 -1.6841 -1.6502 -1.6495 -1.6334 -1.5743 -1.5589 -1.5547 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0.9198 0.9213 0.9236 0.9343 1.0014 1.0100 1.0181 1.0213 1.0299 1.0605 1.0922 1.0999 1.1019 1.1391 1.1480 1.1521 1.1562 1.1638 1.1716 1.1739 1.1757 1.2014 1.2176 1.2209 1.2644 1.2715 1.3266 1.3277 1.3392 1.3440 1.3467 1.3517 1.3806 1.3971 1.4022 1.4034 1.4065 1.4146 1.4345 1.4424 1.4522 1.4608 1.4717 1.5089 1.5323 1.5606 1.5714 1.5884 1.5903 1.6357 1.6561 1.6585 1.6709 1.6839 1.6943 1.6965 1.6994 1.7180 1.7252 1.7259 1.7323 1.7372 1.7457 1.7589 1.7823 1.7955 1.7996 1.8079 1.8120 1.8157 1.8167 1.8253 1.8319 1.8345 1.8392 1.8460 1.8499 1.8530 1.8817 1.9174 1.9238 1.9289 1.9868 2.4104 2.4870 2.5197 2.5237 2.6479 2.9772 3.1912 3.2058 3.6276 3.6318 3.8488 3.9511 3.9697 4.0078 4.2220 4.2422 4.3241 4.3506 4.3649 4.4966 4.5057 4.5365 5.3590 5.4789 5.5622 5.5715 5.5854 5.6124 5.7611 5.9751 5.9923 6.0385 6.1722 6.4278 6.5050 6.5142 6.6563 6.7723 6.8733 6.8850 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5906 -13.5113 -7.3055 -6.9949 -6.6740 -5.9590 -5.6701 -4.3494 -3.8043 -3.7971 -3.7955 -3.7896 -3.0873 -3.0072 -3.0068 -2.9999 -2.8885 -2.5940 -2.1962 -2.1949 -2.1748 -2.1745 -2.0657 -2.0133 -2.0119 -2.0080 -2.0045 -2.0033 -1.9815 -1.9645 -1.9626 -1.9398 -1.9388 -1.9004 -1.4799 -1.4593 -1.3307 -1.3052 -1.2720 -1.2717 -1.2642 -1.2472 -1.2472 -1.1527 -1.1519 -1.1504 -1.0976 -0.9595 -0.9573 -0.9541 -0.9517 -0.9288 -0.8788 -0.8782 -0.8620 -0.8016 -0.6513 -0.6418 -0.6399 -0.6259 -0.5270 -0.5159 -0.4399 -0.4362 -0.4345 -0.4297 -0.3417 -0.3404 -0.3327 -0.3286 -0.3260 -0.3194 -0.3181 -0.3119 -0.3118 -0.3038 -0.2534 -0.2451 -0.2413 -0.2087 -0.1911 -0.1906 -0.1900 -0.1731 -0.1204 -0.1202 -0.1202 -0.1188 0.0076 0.0098 0.0128 0.0266 0.0414 0.0438 0.0454 0.0482 0.0498 0.2161 0.2167 0.2457 0.2460 0.2953 0.3173 0.3221 0.3261 0.3790 0.3876 0.4042 0.4047 0.4298 0.4323 0.4366 0.4433 0.4451 0.5224 0.5300 0.5310 0.5343 0.5511 0.5547 0.6353 0.6484 0.6492 0.6547 0.6576 0.6605 0.6632 0.7177 0.7190 0.7305 0.7478 0.8489 0.8527 0.8602 0.8764 0.8780 0.8813 0.8892 0.9006 0.9884 0.9896 1.0758 1.1224 1.1961 1.2140 1.2172 1.2302 1.2374 1.2466 1.2490 1.2547 1.2554 1.2555 1.2564 1.2942 1.2957 1.3011 1.3183 1.3185 1.3364 1.3368 1.3492 1.3844 1.4153 1.4190 1.4200 1.4222 1.4324 1.4335 1.4503 1.4895 1.4927 1.5085 1.5348 1.5366 1.5414 1.5583 1.5622 1.5633 1.5679 1.5993 1.6172 1.6179 1.6206 1.6597 1.6621 1.6627 1.6725 1.6773 1.6967 1.7035 1.7140 1.7149 1.7471 1.7618 1.7628 1.7632 1.7712 1.8220 1.8266 1.8735 1.8755 1.8819 1.8904 1.9067 1.9687 1.9925 1.9967 2.0171 2.0243 2.0270 2.0278 2.0324 2.0331 2.0418 2.0445 2.0649 2.1081 2.1103 2.1158 2.1659 2.1981 2.2337 2.3113 2.3548 2.3575 2.3811 2.4059 2.4086 2.4100 2.4218 2.4303 2.4310 2.4387 2.4400 2.4447 2.4505 2.4643 2.4650 2.4907 2.4911 2.5430 2.5641 2.5652 2.5669 2.5697 2.5717 2.5753 2.6601 2.6858 2.6916 2.6922 2.7121 2.7149 2.7216 2.7252 2.7258 2.7336 2.8619 2.8929 2.9015 2.9257 3.0079 3.0321 3.1044 3.1170 3.1192 3.1451 3.3522 3.5774 3.5864 3.5895 3.6538 3.8158 3.8184 3.8202 3.8343 4.0972 4.1035 4.1159 4.2361 4.3567 5.1371 5.2472 5.2565 5.4809 5.5218 5.5543 5.7721 6.0505 6.5147 6.6297 6.7944 6.8444 6.8853 6.9743 7.0582 7.1122 7.1230 7.1231 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5905 -13.5113 -7.3077 -6.9890 -6.3259 -5.9294 -5.3622 -5.2902 -4.4026 -4.0402 -3.5326 -3.5279 -3.1887 -2.9117 -2.8320 -2.8215 -2.8187 -2.6812 -2.5201 -2.4277 -2.4260 -2.3858 -2.0339 -2.0304 -2.0052 -1.9871 -1.9562 -1.8610 -1.8159 -1.7721 -1.7616 -1.7528 -1.6099 -1.5912 -1.4374 -1.3238 -1.3140 -1.3032 -1.2980 -1.2777 -1.1986 -1.1627 -1.1596 -1.1574 -1.1366 -1.1300 -1.0833 -0.9635 -0.9524 -0.9039 -0.8969 -0.8830 -0.8630 -0.8599 -0.8560 -0.8480 -0.8428 -0.7928 -0.7903 -0.7710 -0.7560 -0.7496 -0.6872 -0.5827 -0.5601 -0.5465 -0.4635 -0.4379 -0.4321 -0.4241 -0.4049 -0.3702 -0.3655 -0.3432 -0.3301 -0.3193 -0.3154 -0.3114 -0.2773 -0.2067 -0.0968 -0.0757 -0.0726 -0.0468 -0.0406 -0.0376 -0.0181 -0.0027 0.0386 0.0475 0.0503 0.0682 0.0844 0.0874 0.0938 0.0961 0.1826 0.1860 0.2147 0.2382 0.3429 0.3541 0.3678 0.3722 0.3771 0.3837 0.4026 0.4053 0.4276 0.4322 0.4361 0.4399 0.4779 0.5038 0.5307 0.5493 0.5507 0.5526 0.6012 0.6107 0.6398 0.6426 0.6473 0.6526 0.6875 0.7038 0.7126 0.7204 0.7272 0.7504 0.8257 0.8466 0.8506 0.8699 0.8729 0.8885 0.8991 0.9245 0.9918 0.9965 0.9979 1.0381 1.0448 1.0502 1.0588 1.0619 1.0812 1.0851 1.0963 1.1033 1.1128 1.1402 1.1522 1.1602 1.1752 1.2435 1.2489 1.2606 1.2644 1.2702 1.2895 1.3157 1.3190 1.3219 1.3312 1.3423 1.4104 1.4169 1.4195 1.4429 1.4558 1.4624 1.4798 1.4843 1.5169 1.5291 1.5587 1.5992 1.6120 1.6187 1.6219 1.6390 1.6625 1.7001 1.7131 1.7158 1.7352 1.7407 1.7532 1.7770 1.7822 1.8096 1.8332 1.8604 1.8651 1.8979 1.9066 1.9077 1.9175 1.9430 1.9660 1.9683 1.9775 2.0069 2.0121 2.0335 2.0356 2.0517 2.0759 2.0825 2.0971 2.1015 2.1054 2.1132 2.1158 2.1196 2.1313 2.1557 2.1994 2.2080 2.2495 2.2510 2.2595 2.2630 2.2760 2.2948 2.3008 2.3062 2.3133 2.3230 2.3294 2.3339 2.3443 2.3512 2.3646 2.3833 2.4159 2.4190 2.4323 2.4540 2.4690 2.4795 2.4802 2.4892 2.4925 2.5012 2.5097 2.5344 2.5372 2.5707 2.5769 2.5797 2.5973 2.6431 2.6945 2.7209 2.7270 2.7673 2.8195 2.8254 2.8373 2.8490 2.8532 2.9513 2.9651 2.9662 3.0190 3.0622 3.1856 3.3545 3.7155 3.7733 3.8729 4.0362 4.0422 4.0656 4.2627 4.4965 4.8812 4.9727 5.0517 5.2665 5.3469 5.3581 5.4157 5.5020 5.5611 5.7822 5.9631 6.2245 6.2852 6.4139 6.7840 6.8704 6.9033 7.0157 7.0809 7.1777 7.3498 7.4064 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5904 -13.5122 -7.3087 -6.9886 -6.0024 -5.8838 -5.0435 -4.9796 -4.9722 -4.1378 -4.1221 -4.0772 -3.7576 -3.3780 -3.0593 -2.9722 -2.6463 -2.4690 -2.3058 -2.2103 -2.1990 -1.8073 -1.7961 -1.7915 -1.7854 -1.7677 -1.7276 -1.7130 -1.7060 -1.6783 -1.6679 -1.6250 -1.5863 -1.5565 -1.3081 -1.3041 -1.2946 -1.2825 -1.2660 -1.2629 -1.1846 -1.1721 -1.1367 -1.1159 -1.1084 -1.0940 -1.0803 -1.0633 -1.0505 -1.0432 -1.0338 -1.0027 -0.9320 -0.9303 -0.9059 -0.8841 -0.8658 -0.8539 -0.8448 -0.7738 -0.7283 -0.7263 -0.7216 -0.6791 -0.6759 -0.6429 -0.5926 -0.5615 -0.5393 -0.5224 -0.4129 -0.4075 -0.3884 -0.3674 -0.3628 -0.3225 -0.3179 -0.3137 -0.2625 -0.2387 -0.2119 -0.1702 -0.1667 -0.1539 -0.1041 -0.0931 -0.0178 -0.0142 0.0391 0.0421 0.0728 0.0742 0.1230 0.1233 0.2015 0.2383 0.2651 0.2704 0.2790 0.2961 0.3093 0.3116 0.3307 0.3331 0.3571 0.4126 0.4234 0.4254 0.4298 0.4475 0.4524 0.4556 0.4575 0.4665 0.5066 0.5156 0.5642 0.6405 0.6537 0.6555 0.6745 0.6822 0.7041 0.7208 0.7269 0.7384 0.7402 0.7422 0.7664 0.7784 0.8265 0.8365 0.8559 0.8652 0.8755 0.8829 0.8935 0.8941 0.8983 0.9221 0.9332 0.9926 1.0183 1.0273 1.0323 1.0375 1.0492 1.0546 1.0637 1.0693 1.0755 1.1006 1.1039 1.1342 1.1562 1.1621 1.1655 1.1892 1.2750 1.2878 1.3212 1.3216 1.3398 1.3550 1.3628 1.3677 1.3735 1.3788 1.4007 1.4155 1.4173 1.4720 1.4757 1.4914 1.4955 1.5081 1.5308 1.5596 1.5659 1.5687 1.5710 1.6260 1.6343 1.6353 1.6393 1.6554 1.6630 1.7351 1.7736 1.7775 1.7795 1.7846 1.7984 1.8233 1.8252 1.8299 1.8422 1.8493 1.8531 1.8758 1.8764 1.9195 1.9456 1.9638 1.9657 1.9963 2.0022 2.0105 2.0384 2.0588 2.0617 2.0657 2.0737 2.0773 2.0983 2.1042 2.1116 2.1224 2.1444 2.1472 2.1692 2.2072 2.2091 2.2289 2.2819 2.2939 2.3117 2.3380 2.3593 2.3839 2.3899 2.3981 2.4091 2.4168 2.4246 2.4388 2.4422 2.4438 2.4463 2.4576 2.4802 2.5259 2.5300 2.5386 2.5470 2.5580 2.5655 2.5691 2.5770 2.5850 2.5865 2.6016 2.6077 2.6207 2.6241 2.6457 2.6526 2.6945 2.7032 2.7172 2.9315 2.9473 3.0588 3.0615 3.0738 3.3606 3.6305 3.6510 4.0801 4.0874 4.1357 4.2575 4.3457 4.3623 4.5185 4.5714 4.5816 4.5918 4.5984 4.7650 4.7691 4.8007 5.4330 5.5713 5.7497 5.7994 5.8197 5.8353 5.8992 6.1323 6.2572 6.2623 6.3107 6.5822 6.6500 6.7024 6.7486 6.7856 7.0504 7.0758 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5905 -13.5122 -7.3066 -6.9912 -6.3247 -5.9144 -5.3639 -5.2935 -4.4073 -4.0444 -3.5295 -3.5277 -3.2043 -2.8890 -2.8319 -2.8216 -2.8186 -2.6925 -2.5143 -2.4273 -2.4255 -2.3804 -2.0341 -2.0295 -2.0050 -1.9883 -1.9653 -1.8598 -1.8148 -1.7726 -1.7591 -1.7495 -1.6098 -1.5920 -1.4351 -1.3241 -1.3152 -1.3048 -1.2982 -1.2812 -1.1988 -1.1629 -1.1609 -1.1576 -1.1342 -1.1312 -1.0842 -0.9631 -0.9540 -0.9048 -0.8968 -0.8823 -0.8636 -0.8594 -0.8562 -0.8478 -0.8413 -0.7939 -0.7892 -0.7716 -0.7555 -0.7530 -0.6903 -0.5831 -0.5619 -0.5412 -0.4630 -0.4388 -0.4329 -0.4249 -0.4068 -0.3695 -0.3659 -0.3449 -0.3259 -0.3194 -0.3156 -0.3104 -0.2777 -0.2066 -0.0962 -0.0764 -0.0720 -0.0463 -0.0409 -0.0378 -0.0185 -0.0022 0.0384 0.0467 0.0504 0.0682 0.0851 0.0863 0.0931 0.0978 0.1829 0.1851 0.2142 0.2391 0.3425 0.3540 0.3681 0.3705 0.3771 0.3849 0.4006 0.4061 0.4292 0.4331 0.4346 0.4384 0.4803 0.5035 0.5312 0.5481 0.5515 0.5534 0.6008 0.6091 0.6401 0.6418 0.6473 0.6524 0.6874 0.7038 0.7145 0.7182 0.7271 0.7487 0.8255 0.8467 0.8506 0.8698 0.8795 0.8890 0.8950 0.9245 0.9919 0.9952 0.9983 1.0320 1.0451 1.0517 1.0564 1.0615 1.0854 1.0859 1.0961 1.1030 1.1128 1.1426 1.1525 1.1632 1.1730 1.2443 1.2532 1.2611 1.2647 1.2694 1.2882 1.3150 1.3161 1.3198 1.3335 1.3428 1.4090 1.4162 1.4197 1.4425 1.4560 1.4621 1.4801 1.4871 1.5161 1.5291 1.5573 1.5993 1.6122 1.6202 1.6216 1.6374 1.6613 1.6931 1.7131 1.7175 1.7348 1.7421 1.7554 1.7765 1.7814 1.8100 1.8331 1.8611 1.8655 1.8932 1.9065 1.9079 1.9185 1.9430 1.9660 1.9699 1.9753 2.0056 2.0133 2.0321 2.0359 2.0498 2.0757 2.0817 2.0968 2.1001 2.1032 2.1117 2.1164 2.1209 2.1384 2.1568 2.1993 2.2075 2.2500 2.2515 2.2600 2.2631 2.2762 2.2935 2.2994 2.3042 2.3149 2.3198 2.3312 2.3380 2.3426 2.3510 2.3643 2.3840 2.4153 2.4196 2.4286 2.4546 2.4699 2.4779 2.4811 2.4892 2.4922 2.5010 2.5097 2.5344 2.5387 2.5717 2.5774 2.5803 2.5975 2.6449 2.6929 2.7210 2.7274 2.7673 2.8189 2.8260 2.8378 2.8486 2.8517 2.9474 2.9647 2.9672 3.0226 3.0660 3.1762 3.3589 3.7218 3.7625 3.8739 4.0159 4.0404 4.0756 4.2493 4.5011 4.8933 4.9580 5.0596 5.2669 5.3330 5.3551 5.3629 5.5186 5.5881 5.7395 5.9620 6.2227 6.2705 6.3891 6.7823 6.8790 6.9353 6.9979 7.1189 7.2404 7.3568 7.3898 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5904 -13.5121 -7.3086 -6.9886 -5.9986 -5.8882 -5.0470 -4.9762 -4.9728 -4.1303 -4.1226 -4.0789 -3.7636 -3.3835 -3.0347 -2.9744 -2.6795 -2.4597 -2.2990 -2.2104 -2.1945 -1.8074 -1.7959 -1.7929 -1.7854 -1.7721 -1.7275 -1.7129 -1.7043 -1.6783 -1.6662 -1.6232 -1.5864 -1.5564 -1.3074 -1.3049 -1.2952 -1.2826 -1.2656 -1.2620 -1.1824 -1.1743 -1.1390 -1.1132 -1.1097 -1.0941 -1.0819 -1.0633 -1.0502 -1.0435 -1.0335 -1.0028 -0.9318 -0.9305 -0.9064 -0.8839 -0.8655 -0.8526 -0.8459 -0.7740 -0.7282 -0.7264 -0.7219 -0.6797 -0.6768 -0.6425 -0.5921 -0.5544 -0.5375 -0.5277 -0.4141 -0.4094 -0.3880 -0.3669 -0.3641 -0.3225 -0.3188 -0.3094 -0.2628 -0.2375 -0.2110 -0.1687 -0.1676 -0.1559 -0.1062 -0.0948 -0.0175 -0.0150 0.0401 0.0409 0.0732 0.0740 0.1230 0.1233 0.2022 0.2381 0.2664 0.2685 0.2791 0.2967 0.3091 0.3118 0.3318 0.3322 0.3567 0.4116 0.4241 0.4264 0.4300 0.4471 0.4528 0.4554 0.4576 0.4670 0.5052 0.5163 0.5631 0.6396 0.6535 0.6561 0.6753 0.6803 0.7073 0.7205 0.7250 0.7393 0.7404 0.7416 0.7714 0.7780 0.8306 0.8352 0.8559 0.8678 0.8746 0.8843 0.8933 0.8944 0.8981 0.9204 0.9292 0.9841 1.0184 1.0278 1.0342 1.0377 1.0479 1.0581 1.0670 1.0688 1.0754 1.1062 1.1098 1.1282 1.1570 1.1617 1.1656 1.1895 1.2706 1.2895 1.3206 1.3224 1.3414 1.3579 1.3630 1.3677 1.3723 1.3773 1.3995 1.4155 1.4174 1.4670 1.4743 1.4918 1.4948 1.5078 1.5334 1.5613 1.5654 1.5671 1.5699 1.6245 1.6334 1.6352 1.6395 1.6553 1.6599 1.7272 1.7742 1.7782 1.7805 1.7838 1.7950 1.8238 1.8274 1.8301 1.8458 1.8478 1.8548 1.8755 1.8781 1.9222 1.9459 1.9622 1.9661 2.0006 2.0066 2.0140 2.0383 2.0561 2.0608 2.0655 2.0716 2.0765 2.0880 2.1107 2.1123 2.1226 2.1387 2.1490 2.1689 2.2071 2.2106 2.2288 2.2839 2.2954 2.3118 2.3358 2.3598 2.3847 2.3912 2.3980 2.4117 2.4157 2.4237 2.4388 2.4415 2.4440 2.4451 2.4575 2.4798 2.5259 2.5299 2.5380 2.5478 2.5579 2.5659 2.5693 2.5772 2.5846 2.5871 2.6017 2.6077 2.6197 2.6247 2.6415 2.6522 2.6944 2.7032 2.7161 2.9318 2.9512 3.0575 3.0615 3.0750 3.3511 3.6326 3.6480 4.0795 4.0881 4.1412 4.2899 4.3489 4.3622 4.5190 4.5710 4.5764 4.5942 4.6005 4.7329 4.7716 4.7806 5.4388 5.6158 5.7740 5.8092 5.8173 5.8361 5.9307 6.1159 6.2518 6.2609 6.2828 6.4853 6.6732 6.7078 6.7413 6.7909 7.0682 7.0743 the Fermi energy is 2.3737 ev ! total energy = -4875.93322167 Ry Harris-Foulkes estimate = -4875.93322167 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70716.09856819 Ry hartree contribution = 35895.95630322 Ry xc contribution = -2022.10450992 Ry ewald contribution = 31968.62847322 Ry Dispersion Correction = -2.25353424 Ry smearing contrib. (-TS) = -0.06138577 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell convergence has been achieved in 92 iterations negative rho (up, down): 6.198E-04 4.881E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00004373 0.00035860 0.00783185 atom 2 type 1 force = -0.00037113 -0.00002295 0.00782150 atom 3 type 1 force = -0.00010385 0.00007437 0.00601511 atom 4 type 1 force = 0.00000486 0.00003705 0.00740765 atom 5 type 1 force = 0.00022939 0.00028472 -0.01447439 atom 6 type 1 force = 0.00024838 0.00038795 -0.01419441 atom 7 type 1 force = 0.00081864 -0.00046002 -0.00086369 atom 8 type 1 force = -0.00007300 -0.00017797 0.00033268 atom 9 type 1 force = -0.00068231 0.00103929 0.00102082 atom 10 type 1 force = -0.00179891 -0.00047250 0.00047827 atom 11 type 1 force = -0.00115630 0.00117892 -0.00051722 atom 12 type 1 force = -0.00161616 0.00229831 -0.00115995 atom 13 type 1 force = 0.00001427 -0.00035254 0.00784232 atom 14 type 1 force = 0.00027114 0.00001371 0.00785185 atom 15 type 1 force = -0.00009839 -0.00009431 0.00620869 atom 16 type 1 force = 0.00002883 0.00002011 0.00622810 atom 17 type 1 force = 0.00065822 -0.00022167 -0.01409413 atom 18 type 1 force = 0.00043495 0.00030092 -0.01370567 atom 19 type 1 force = 0.00011500 0.00051917 -0.00077439 atom 20 type 1 force = -0.00064921 -0.00014081 0.00043730 atom 21 type 1 force = 0.00011849 0.00116378 -0.00072083 atom 22 type 1 force = -0.00080151 -0.00060682 0.00083817 atom 23 type 1 force = 0.00042271 0.00005381 -0.00074715 atom 24 type 1 force = 0.00065127 -0.00015967 0.00026982 atom 25 type 1 force = 0.00000533 -0.00025149 0.00787702 atom 26 type 1 force = 0.00036289 0.00000122 0.00783183 atom 27 type 1 force = 0.00012341 0.00007658 0.00617477 atom 28 type 1 force = 0.00008682 0.00002005 0.00626506 atom 29 type 1 force = 0.00092909 0.00054728 -0.01412412 atom 30 type 1 force = 0.00106570 -0.00043757 -0.01431054 atom 31 type 1 force = -0.00099374 0.00044473 0.00105107 atom 32 type 1 force = 0.00029883 -0.00203271 -0.00070016 atom 33 type 1 force = -0.00092953 0.00086453 0.00277343 atom 34 type 1 force = -0.00089159 0.00007379 0.00040442 atom 35 type 1 force = 0.00061308 0.00105823 -0.00146151 atom 36 type 1 force = -0.00093088 -0.00165302 -0.00044365 atom 37 type 1 force = 0.00001634 0.00028808 0.00784427 atom 38 type 1 force = -0.00028111 -0.00000202 0.00786208 atom 39 type 1 force = 0.00008682 -0.00007239 0.00628205 atom 40 type 1 force = 0.00002833 0.00001656 0.00625145 atom 41 type 1 force = 0.00053168 0.00067243 -0.01364936 atom 42 type 1 force = 0.00069029 0.00026529 -0.01423738 atom 43 type 1 force = -0.00127330 0.00134295 -0.00146167 atom 44 type 1 force = 0.00027634 -0.00102018 -0.00074967 atom 45 type 1 force = 0.00053005 -0.00032306 -0.00081948 atom 46 type 1 force = 0.00099434 -0.00145365 0.00166580 atom 47 type 1 force = -0.00116103 0.00123454 -0.00107281 atom 48 type 1 force = -0.00125478 -0.00037898 0.00114789 atom 49 type 2 force = 0.00064019 0.00066830 0.00001827 atom 50 type 2 force = 0.00221670 0.00154119 0.00070195 atom 51 type 3 force = 0.00055550 0.00138572 -0.00017675 atom 52 type 3 force = 0.00169933 -0.00325613 -0.00213629 atom 53 type 3 force = 0.00001446 -0.00207081 0.00190258 atom 54 type 3 force = -0.00075863 -0.00257091 -0.00004286 Total force = 0.010800 Total SCF correction = 0.000039 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.198E-04 4.881E-04 total stress (Ry/bohr**3) (kbar) P= -27.84 -0.00025011 0.00000018 -0.00000067 -36.79 0.03 -0.10 0.00000018 -0.00024972 -0.00000316 0.03 -36.73 -0.47 -0.00000067 -0.00000316 -0.00006787 -0.10 -0.47 -9.98 number of scf cycles = 64 number of bfgs steps = 63 energy old = -4875.9330215580 Ry energy new = -4875.9332216748 Ry CASE: energy _new < energy _old new trust radius = 0.1453850844 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.769200886 3.521618691 5.207109818 Ni 3.525240159 1.760164975 5.206082191 Ni 3.534288441 3.498753065 6.927583621 Ni 1.791023133 1.764288968 6.927895514 Ni 1.759087765 3.553865258 8.563277064 Ni 3.535965235 1.744486954 8.724843373 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.766832754 7.040430514 5.207454983 Ni 3.525678439 5.277519842 5.202283462 Ni 3.526543035 7.047710702 6.933509298 Ni 1.779252671 5.288140998 6.895990544 Ni 1.739747270 7.022354384 8.581731436 Ni 3.527313680 5.283154565 8.595832137 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.282007282 3.518733775 5.203637526 Ni 7.040036554 1.766084147 5.204893358 Ni 7.041757118 3.516033235 6.897177375 Ni 5.263336610 1.761070853 6.928396414 Ni 5.299776370 3.531874183 8.589731457 Ni 7.044217895 1.777438226 8.585086640 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.280488073 7.038200109 5.209983086 Ni 7.036252629 5.284500116 5.206349569 Ni 7.039973837 7.048684939 6.906302769 Ni 5.272451014 5.279649551 6.904761588 Ni 5.312994434 7.016318784 8.594914702 Ni 7.044419386 5.274876172 8.575098015 N 3.375395442 1.646643661 10.732446196 N 2.267785187 2.391392593 11.320628539 H 4.246753311 2.028809944 11.114148680 H 3.328556600 0.646119338 10.971667350 H 2.030202955 1.975255278 12.227615523 H 1.469150552 2.229176376 10.687909305 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001030 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001031 negative rho (up, down): 6.271E-04 5.000E-04 total cpu time spent up to now is 7212.5 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.462E-04 4.989E-04 total cpu time spent up to now is 7238.2 secs total energy = -4875.93291802 Ry Harris-Foulkes estimate = -4875.93347327 Ry estimated scf accuracy < 0.00377014 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-07, avg # of iterations = 5.1 negative rho (up, down): 6.672E-04 5.277E-04 total cpu time spent up to now is 7250.9 secs total energy = -4875.92737744 Ry Harris-Foulkes estimate = -4875.93891136 Ry estimated scf accuracy < 1.04576558 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-07, avg # of iterations = 5.7 negative rho (up, down): 7.107E-04 5.733E-04 total cpu time spent up to now is 7264.7 secs total energy = -4875.93191593 Ry Harris-Foulkes estimate = -4875.93449410 Ry estimated scf accuracy < 0.18555016 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-07, avg # of iterations = 1.0 negative rho (up, down): 7.398E-04 6.023E-04 total cpu time spent up to now is 7271.8 secs total energy = -4875.93302519 Ry Harris-Foulkes estimate = -4875.93347664 Ry estimated scf accuracy < 0.01252397 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-07, avg # of iterations = 1.0 negative rho (up, down): 6.506E-04 5.117E-04 total cpu time spent up to now is 7278.9 secs total energy = -4875.93315936 Ry Harris-Foulkes estimate = -4875.93343467 Ry estimated scf accuracy < 0.00572202 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-07, avg # of iterations = 2.0 negative rho (up, down): 6.261E-04 4.920E-04 total cpu time spent up to now is 7286.8 secs total energy = -4875.93308254 Ry Harris-Foulkes estimate = -4875.93365582 Ry estimated scf accuracy < 0.00957347 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.63E-07, avg # of iterations = 2.0 negative rho (up, down): 6.247E-04 4.901E-04 total cpu time spent up to now is 7294.6 secs total energy = -4875.93336999 Ry Harris-Foulkes estimate = -4875.93344772 Ry estimated scf accuracy < 0.00115208 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.900E-04 total cpu time spent up to now is 7301.8 secs total energy = -4875.93341834 Ry Harris-Foulkes estimate = -4875.93343826 Ry estimated scf accuracy < 0.00040609 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.232E-04 4.909E-04 total cpu time spent up to now is 7308.9 secs total energy = -4875.93341790 Ry Harris-Foulkes estimate = -4875.93346133 Ry estimated scf accuracy < 0.00079229 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.223E-04 4.890E-04 total cpu time spent up to now is 7316.2 secs total energy = -4875.93343291 Ry Harris-Foulkes estimate = -4875.93345232 Ry estimated scf accuracy < 0.00026116 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-08, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.903E-04 total cpu time spent up to now is 7323.4 secs total energy = -4875.93344327 Ry Harris-Foulkes estimate = -4875.93344995 Ry estimated scf accuracy < 0.00013186 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 2.0 negative rho (up, down): 6.218E-04 4.901E-04 total cpu time spent up to now is 7331.2 secs total energy = -4875.93344059 Ry Harris-Foulkes estimate = -4875.93345559 Ry estimated scf accuracy < 0.00024762 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.902E-04 total cpu time spent up to now is 7338.3 secs total energy = -4875.93342363 Ry Harris-Foulkes estimate = -4875.93347524 Ry estimated scf accuracy < 0.00616939 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.893E-04 total cpu time spent up to now is 7345.6 secs total energy = -4875.93344637 Ry Harris-Foulkes estimate = -4875.93345275 Ry estimated scf accuracy < 0.00013120 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.896E-04 total cpu time spent up to now is 7352.8 secs total energy = -4875.93344368 Ry Harris-Foulkes estimate = -4875.93345863 Ry estimated scf accuracy < 0.00069132 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.892E-04 total cpu time spent up to now is 7359.9 secs total energy = -4875.93344936 Ry Harris-Foulkes estimate = -4875.93345274 Ry estimated scf accuracy < 0.00004094 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.29E-09, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.895E-04 total cpu time spent up to now is 7367.0 secs total energy = -4875.93344804 Ry Harris-Foulkes estimate = -4875.93345461 Ry estimated scf accuracy < 0.00018390 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.29E-09, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.894E-04 total cpu time spent up to now is 7374.1 secs total energy = -4875.93345125 Ry Harris-Foulkes estimate = -4875.93345165 Ry estimated scf accuracy < 0.00000403 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 1.9 negative rho (up, down): 6.207E-04 4.894E-04 total cpu time spent up to now is 7381.8 secs total energy = -4875.93345116 Ry Harris-Foulkes estimate = -4875.93345186 Ry estimated scf accuracy < 0.00001105 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 2.0 negative rho (up, down): 6.207E-04 4.895E-04 total cpu time spent up to now is 7389.7 secs total energy = -4875.93345121 Ry Harris-Foulkes estimate = -4875.93345192 Ry estimated scf accuracy < 0.00001267 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.893E-04 total cpu time spent up to now is 7396.9 secs total energy = -4875.93345153 Ry Harris-Foulkes estimate = -4875.93345164 Ry estimated scf accuracy < 0.00000096 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 7404.0 secs total energy = -4875.93345148 Ry Harris-Foulkes estimate = -4875.93345170 Ry estimated scf accuracy < 0.00000343 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 7411.1 secs total energy = -4875.93345128 Ry Harris-Foulkes estimate = -4875.93345188 Ry estimated scf accuracy < 0.00005489 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 7418.2 secs total energy = -4875.93345153 Ry Harris-Foulkes estimate = -4875.93345169 Ry estimated scf accuracy < 0.00000852 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 7425.3 secs total energy = -4875.93345153 Ry Harris-Foulkes estimate = -4875.93345169 Ry estimated scf accuracy < 0.00000684 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 7432.4 secs total energy = -4875.93345159 Ry Harris-Foulkes estimate = -4875.93345164 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 7439.6 secs total energy = -4875.93345160 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 7446.7 secs total energy = -4875.93345159 Ry Harris-Foulkes estimate = -4875.93345165 Ry estimated scf accuracy < 0.00000150 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 7453.7 secs total energy = -4875.93345161 Ry Harris-Foulkes estimate = -4875.93345162 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.891E-04 total cpu time spent up to now is 7460.8 secs total energy = -4875.93345161 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7467.9 secs total energy = -4875.93345161 Ry Harris-Foulkes estimate = -4875.93345164 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.891E-04 total cpu time spent up to now is 7474.9 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.891E-04 total cpu time spent up to now is 7482.4 secs total energy = -4875.93345161 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000120 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.891E-04 total cpu time spent up to now is 7489.5 secs total energy = -4875.93345161 Ry Harris-Foulkes estimate = -4875.93345164 Ry estimated scf accuracy < 0.00000211 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7497.2 secs total energy = -4875.93345161 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7504.6 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7512.4 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7519.5 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345162 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7526.6 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345162 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.52E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7533.7 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345162 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.48E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7540.8 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345162 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.48E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7547.9 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345162 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7555.1 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345162 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7562.1 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345162 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7569.3 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7576.3 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7583.5 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7590.6 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7597.6 secs total energy = -4875.93345162 Ry Harris-Foulkes estimate = -4875.93345162 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7604.8 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7611.9 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 6.9E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7618.9 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7626.1 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7633.2 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7640.3 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 6.8E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7647.5 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.84E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7654.6 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7661.8 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7668.9 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 7.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7676.0 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7683.1 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7690.3 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7697.5 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7704.6 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7711.8 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7718.9 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7726.0 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 5.5E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.11E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7733.1 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 5.1E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7740.3 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7747.5 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 3.9E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7754.6 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 3.0E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7761.8 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 6.8E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7769.0 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7776.1 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7783.2 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7790.3 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7797.4 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7804.6 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 4.2E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7811.6 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 3.0E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7818.7 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 4.9E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7825.7 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 total cpu time spent up to now is 7832.9 secs total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.891E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7298 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 3 charge: 7.6808 magn: 0.6618 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6646 constr: 0.0000 atom: 5 charge: 7.6877 magn: 0.6256 constr: 0.0000 atom: 6 charge: 7.6874 magn: 0.6296 constr: 0.0000 atom: 7 charge: 7.6936 magn: 0.6184 constr: 0.0000 atom: 8 charge: 7.6934 magn: 0.6316 constr: 0.0000 atom: 9 charge: 7.6873 magn: 0.6457 constr: 0.0000 atom: 10 charge: 7.6877 magn: 0.6506 constr: 0.0000 atom: 11 charge: 7.6755 magn: 0.7090 constr: 0.0000 atom: 12 charge: 7.6577 magn: 0.5923 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7303 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7314 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6614 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6547 constr: 0.0000 atom: 17 charge: 7.6874 magn: 0.6280 constr: 0.0000 atom: 18 charge: 7.6875 magn: 0.6178 constr: 0.0000 atom: 19 charge: 7.6934 magn: 0.6184 constr: 0.0000 atom: 20 charge: 7.6934 magn: 0.6314 constr: 0.0000 atom: 21 charge: 7.6876 magn: 0.6511 constr: 0.0000 atom: 22 charge: 7.6909 magn: 0.6447 constr: 0.0000 atom: 23 charge: 7.6764 magn: 0.7071 constr: 0.0000 atom: 24 charge: 7.6789 magn: 0.7051 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7327 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7304 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6614 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6557 constr: 0.0000 atom: 29 charge: 7.6876 magn: 0.6192 constr: 0.0000 atom: 30 charge: 7.6875 magn: 0.6316 constr: 0.0000 atom: 31 charge: 7.6943 magn: 0.6190 constr: 0.0000 atom: 32 charge: 7.6931 magn: 0.6320 constr: 0.0000 atom: 33 charge: 7.6902 magn: 0.6444 constr: 0.0000 atom: 34 charge: 7.6891 magn: 0.6401 constr: 0.0000 atom: 35 charge: 7.6826 magn: 0.7133 constr: 0.0000 atom: 36 charge: 7.6756 magn: 0.6868 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7328 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6606 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6539 constr: 0.0000 atom: 41 charge: 7.6875 magn: 0.6206 constr: 0.0000 atom: 42 charge: 7.6877 magn: 0.6196 constr: 0.0000 atom: 43 charge: 7.6940 magn: 0.6198 constr: 0.0000 atom: 44 charge: 7.6936 magn: 0.6331 constr: 0.0000 atom: 45 charge: 7.6915 magn: 0.6460 constr: 0.0000 atom: 46 charge: 7.6913 magn: 0.6462 constr: 0.0000 atom: 47 charge: 7.6771 magn: 0.7155 constr: 0.0000 atom: 48 charge: 7.6726 magn: 0.7181 constr: 0.0000 atom: 49 charge: 0.9822 magn: 0.0045 constr: 0.0000 atom: 50 charge: 0.9017 magn: -0.0007 constr: 0.0000 atom: 51 charge: 0.1497 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5384 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.1552 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.6071 magn: -0.0006 constr: 0.0000 total cpu time spent up to now is 7840.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5874 -13.5100 -7.3031 -6.9961 -6.6338 -5.9476 -5.6350 -4.3247 -3.8073 -3.7989 -3.7957 -3.7909 -3.1280 -3.0381 -3.0356 -3.0295 -2.9434 -2.7030 -2.5439 -2.5372 -2.5303 -2.5300 -2.3530 -2.3264 -2.3250 -2.2697 -2.2692 -2.2552 -2.2154 -2.2151 -2.1298 -2.1286 -2.1254 -2.0523 -1.8770 -1.8642 -1.8635 -1.8261 -1.8255 -1.6440 -1.5925 -1.5890 -1.5889 -1.5226 -1.4778 -1.4764 -1.4734 -1.4526 -1.4519 -1.4393 -1.3336 -1.3319 -1.3269 -1.3188 -1.3023 -1.2962 -1.1275 -1.0385 -1.0363 -1.0340 -1.0311 -1.0292 -1.0288 -1.0205 -1.0177 -0.8937 -0.8886 -0.8875 -0.8851 -0.8837 -0.8816 -0.8688 -0.8682 -0.8632 -0.8557 -0.8060 -0.8049 -0.8034 -0.7991 -0.7791 -0.7785 -0.7775 -0.7489 -0.6792 -0.6791 -0.6778 -0.6751 -0.6030 -0.5927 -0.5062 -0.5054 -0.5018 -0.4787 -0.4484 -0.4466 -0.4435 -0.4392 -0.3113 -0.3102 -0.3093 -0.3050 -0.2816 -0.2557 -0.2502 -0.2361 -0.2267 -0.1680 -0.1530 -0.1525 -0.1499 -0.1468 -0.1458 -0.1387 -0.1384 -0.0875 -0.0823 -0.0813 -0.0690 -0.0393 -0.0342 -0.0311 -0.0208 -0.0170 0.0639 0.0728 0.0804 0.0829 0.0891 0.0935 0.1128 0.1309 0.2291 0.2311 0.2330 0.2563 0.2711 0.2719 0.4227 0.4251 0.4312 0.4460 0.4589 0.5131 0.5324 0.5331 0.5331 0.5332 0.5535 0.5550 0.5876 0.5959 0.5977 0.6046 0.6170 0.6237 0.6247 0.6395 0.6486 0.7037 0.7047 0.7259 0.7528 0.7537 0.7603 0.7911 0.8086 0.8120 0.8125 0.8210 0.8412 0.8476 0.8484 0.8497 0.8498 0.8801 0.8851 0.9141 0.9165 0.9257 0.9394 0.9412 0.9439 0.9518 0.9551 1.0039 1.0240 1.0251 1.0258 1.0471 1.0523 1.0530 1.0632 1.0763 1.1046 1.1072 1.1076 1.1149 1.1687 1.2046 1.2163 1.2238 1.2587 1.2611 1.2751 1.2764 1.2819 1.2829 1.2854 1.2858 1.2901 1.2974 1.3849 1.4370 1.4414 1.4428 1.4574 1.4772 1.4779 1.4823 1.5019 1.5425 1.5537 1.5910 1.5919 1.6193 1.6264 1.6279 1.6282 1.6395 1.6442 1.6457 1.6826 1.6835 1.7050 1.7140 1.7169 1.7730 1.7777 1.7820 1.7954 1.7966 1.7992 1.8041 1.8083 1.8118 1.8135 1.8310 1.9042 1.9053 1.9094 1.9098 1.9227 1.9242 1.9296 1.9311 1.9508 1.9528 2.0079 2.1884 2.1884 2.5269 2.5346 2.5385 2.5753 2.5833 2.5863 2.5973 2.6911 3.1540 3.1656 3.1687 3.1772 3.2708 3.3115 3.3197 3.3420 3.3459 3.6607 3.6672 3.6796 3.8719 4.3270 5.1274 5.2128 5.2224 5.2381 5.2782 5.2994 5.5497 6.0603 6.4951 6.5566 6.7045 6.7527 6.7897 6.8770 6.9187 6.9188 6.9372 7.0838 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5873 -13.5101 -7.3051 -6.9911 -6.2864 -5.9216 -5.3252 -5.2556 -4.3776 -4.0220 -3.5505 -3.5451 -3.2052 -2.9861 -2.9239 -2.9123 -2.8977 -2.7710 -2.6548 -2.6460 -2.6058 -2.5680 -2.3618 -2.3484 -2.3085 -2.2217 -2.1936 -2.1460 -2.1417 -2.0303 -2.0143 -2.0045 -1.9890 -1.9522 -1.8098 -1.7623 -1.7475 -1.7222 -1.7133 -1.6818 -1.6669 -1.6603 -1.6471 -1.5542 -1.5258 -1.4631 -1.4347 -1.4306 -1.4268 -1.4223 -1.4092 -1.3931 -1.3699 -1.3279 -1.3240 -1.3118 -1.2856 -1.2735 -1.2463 -1.2321 -1.2284 -1.2160 -1.1638 -1.1507 -1.1383 -1.0617 -0.9816 -0.9753 -0.9056 -0.9013 -0.8629 -0.8567 -0.8523 -0.8485 -0.8389 -0.8371 -0.8348 -0.8237 -0.7788 -0.6733 -0.6710 -0.6244 -0.6204 -0.5908 -0.5704 -0.5652 -0.5468 -0.5366 -0.4839 -0.4732 -0.4500 -0.4485 -0.4478 -0.4392 -0.4213 -0.4120 -0.3930 -0.3807 -0.3398 -0.3098 -0.3028 -0.2347 -0.1973 -0.1959 -0.1735 -0.1724 -0.1666 -0.1569 -0.1417 -0.1415 -0.1366 -0.1250 -0.0922 -0.0780 -0.0444 -0.0301 -0.0215 0.0012 0.0055 0.0359 0.0416 0.0573 0.0649 0.0690 0.0711 0.0774 0.1089 0.1207 0.1711 0.1817 0.1933 0.1977 0.2046 0.2165 0.2291 0.2316 0.2573 0.2627 0.2777 0.3685 0.3764 0.3981 0.4051 0.4211 0.4245 0.4321 0.4407 0.4443 0.4458 0.4684 0.4766 0.4800 0.5104 0.5150 0.5769 0.6330 0.6402 0.6540 0.6637 0.6683 0.6806 0.6825 0.6926 0.6949 0.6978 0.7071 0.7208 0.7422 0.8239 0.8385 0.8426 0.8437 0.8831 0.8923 0.8976 0.9065 0.9625 0.9682 0.9721 0.9839 0.9998 1.0160 1.0431 1.0611 1.0663 1.0871 1.0912 1.1045 1.1532 1.1660 1.1851 1.1930 1.1989 1.2116 1.2247 1.2261 1.2373 1.2493 1.2554 1.2644 1.2784 1.2942 1.3173 1.3232 1.3266 1.3350 1.3390 1.3461 1.3607 1.4170 1.4237 1.4348 1.4389 1.4479 1.4532 1.4579 1.4635 1.4923 1.5103 1.5124 1.5406 1.5416 1.5469 1.5503 1.5877 1.6088 1.6137 1.6190 1.6216 1.6245 1.6413 1.6443 1.6494 1.6595 1.6671 1.6720 1.6841 1.7019 1.7069 1.7236 1.7272 1.7331 1.7365 1.7406 1.7445 1.7673 1.7686 1.8053 1.8071 1.8142 1.8164 1.8288 1.8485 1.9055 1.9263 1.9331 1.9596 1.9637 2.0272 2.2029 2.2092 2.2496 2.2560 2.4056 2.4110 2.4534 2.4893 2.4948 2.6769 2.8834 3.4375 3.4855 3.6466 3.6717 3.6927 3.7853 3.9912 4.1164 4.6610 4.7372 4.9721 5.0094 5.0160 5.0499 5.2456 5.2959 5.4112 5.6147 5.7610 6.1038 6.2440 6.4141 6.5871 6.7986 6.8559 6.9266 6.9931 7.0551 7.2471 7.2836 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5872 -13.5109 -7.3061 -6.9905 -5.9746 -5.8676 -5.0110 -4.9513 -4.9433 -4.1299 -4.1130 -4.0766 -3.7536 -3.4377 -3.1169 -3.0309 -2.7755 -2.6324 -2.4413 -2.3895 -2.3786 -2.1461 -2.1233 -2.1218 -2.1136 -2.0655 -2.0335 -2.0096 -1.9820 -1.9720 -1.9468 -1.9341 -1.8966 -1.8574 -1.7269 -1.7226 -1.7027 -1.6923 -1.6600 -1.6584 -1.6430 -1.5831 -1.5708 -1.5635 -1.5507 -1.5484 -1.5273 -1.5144 -1.4845 -1.4831 -1.4679 -1.4543 -1.4237 -1.4188 -1.4163 -1.4102 -1.3700 -1.3473 -1.3389 -1.3138 -1.2624 -1.2608 -1.1251 -1.1234 -1.1015 -1.0905 -1.0669 -1.0050 -0.9958 -0.9610 -0.9484 -0.9394 -0.8958 -0.8762 -0.8757 -0.8463 -0.8140 -0.8040 -0.6839 -0.6670 -0.6562 -0.6532 -0.6514 -0.6470 -0.6302 -0.5833 -0.5695 -0.5533 -0.5505 -0.5441 -0.4939 -0.4790 -0.4610 -0.4605 -0.3597 -0.3327 -0.3302 -0.2756 -0.2531 -0.2472 -0.2289 -0.2011 -0.1926 -0.1833 -0.1651 -0.1579 -0.1494 -0.1347 -0.1216 -0.0974 -0.0925 -0.0890 -0.0841 -0.0827 0.0005 0.0054 0.0098 0.0267 0.0391 0.0560 0.0578 0.0638 0.0741 0.0877 0.0906 0.1151 0.1168 0.1218 0.1360 0.1531 0.1802 0.1887 0.1914 0.2030 0.2163 0.2359 0.2437 0.2497 0.2615 0.2743 0.3298 0.3715 0.3771 0.3851 0.4023 0.4182 0.4210 0.4516 0.4654 0.4790 0.4881 0.4899 0.4902 0.4942 0.4989 0.5242 0.5298 0.5823 0.6318 0.6448 0.6845 0.6942 0.6957 0.7110 0.7212 0.7294 0.7347 0.7364 0.7443 0.7507 0.7537 0.7915 0.8179 0.8362 0.8507 0.8646 0.8982 0.9114 0.9144 0.9173 0.9269 0.9943 1.0031 1.0088 1.0164 1.0217 1.0548 1.0833 1.0914 1.0953 1.1350 1.1424 1.1449 1.1488 1.1582 1.1608 1.1656 1.1683 1.1951 1.2118 1.2136 1.2562 1.2636 1.3183 1.3202 1.3288 1.3350 1.3396 1.3422 1.3731 1.3852 1.3935 1.3966 1.3982 1.4143 1.4269 1.4351 1.4462 1.4588 1.4647 1.5015 1.5265 1.5520 1.5640 1.5787 1.5822 1.6283 1.6499 1.6507 1.6670 1.6769 1.6868 1.6887 1.6913 1.7100 1.7176 1.7193 1.7245 1.7311 1.7390 1.7527 1.7760 1.7880 1.7923 1.7997 1.8045 1.8083 1.8098 1.8178 1.8248 1.8278 1.8324 1.8388 1.8426 1.8462 1.8747 1.9104 1.9197 1.9216 1.9807 2.4058 2.4777 2.5136 2.5150 2.6384 2.9831 3.1819 3.2020 3.6208 3.6221 3.8377 3.9430 3.9611 3.9712 4.2129 4.2440 4.3191 4.3420 4.3466 4.4941 4.4962 4.5869 5.3485 5.4360 5.5550 5.5665 5.5775 5.6110 5.6992 5.9814 5.9850 6.0527 6.2083 6.4627 6.4957 6.5619 6.6291 6.7580 6.8637 6.8720 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5873 -13.5109 -7.3042 -6.9929 -6.2851 -5.9076 -5.3269 -5.2589 -4.3824 -4.0261 -3.5474 -3.5450 -3.2212 -2.9659 -2.9234 -2.9106 -2.8982 -2.7790 -2.6541 -2.6461 -2.6065 -2.5573 -2.3619 -2.3480 -2.3060 -2.2219 -2.1992 -2.1477 -2.1429 -2.0305 -2.0147 -2.0047 -1.9890 -1.9463 -1.8073 -1.7627 -1.7471 -1.7226 -1.7133 -1.6818 -1.6720 -1.6608 -1.6475 -1.5533 -1.5300 -1.4647 -1.4349 -1.4306 -1.4263 -1.4223 -1.4060 -1.3936 -1.3702 -1.3286 -1.3239 -1.3131 -1.2850 -1.2733 -1.2466 -1.2335 -1.2277 -1.2176 -1.1653 -1.1511 -1.1387 -1.0616 -0.9817 -0.9749 -0.9061 -0.9019 -0.8629 -0.8570 -0.8516 -0.8490 -0.8399 -0.8366 -0.8332 -0.8250 -0.7795 -0.6749 -0.6706 -0.6251 -0.6182 -0.5906 -0.5703 -0.5618 -0.5457 -0.5332 -0.4837 -0.4764 -0.4502 -0.4486 -0.4461 -0.4394 -0.4195 -0.4137 -0.3943 -0.3819 -0.3399 -0.3088 -0.3021 -0.2347 -0.1990 -0.1964 -0.1734 -0.1721 -0.1688 -0.1563 -0.1416 -0.1403 -0.1372 -0.1272 -0.0903 -0.0785 -0.0460 -0.0299 -0.0208 0.0009 0.0053 0.0374 0.0403 0.0577 0.0652 0.0677 0.0712 0.0762 0.1096 0.1184 0.1687 0.1830 0.1936 0.1976 0.2077 0.2172 0.2286 0.2316 0.2574 0.2639 0.2774 0.3668 0.3754 0.3980 0.4054 0.4223 0.4248 0.4307 0.4397 0.4445 0.4470 0.4667 0.4782 0.4794 0.5128 0.5157 0.5758 0.6343 0.6442 0.6546 0.6637 0.6664 0.6810 0.6843 0.6925 0.6948 0.6970 0.7066 0.7202 0.7396 0.8234 0.8367 0.8431 0.8447 0.8820 0.8896 0.8972 0.9125 0.9607 0.9685 0.9704 0.9839 1.0012 1.0157 1.0441 1.0634 1.0653 1.0813 1.0947 1.1056 1.1525 1.1660 1.1845 1.1942 1.1994 1.2106 1.2255 1.2277 1.2377 1.2490 1.2552 1.2636 1.2732 1.2943 1.3157 1.3239 1.3263 1.3336 1.3390 1.3477 1.3606 1.4163 1.4236 1.4325 1.4396 1.4473 1.4532 1.4578 1.4630 1.4903 1.5124 1.5169 1.5408 1.5412 1.5472 1.5503 1.5878 1.6091 1.6132 1.6187 1.6218 1.6252 1.6389 1.6430 1.6493 1.6601 1.6677 1.6729 1.6838 1.7001 1.7079 1.7230 1.7262 1.7328 1.7366 1.7402 1.7445 1.7639 1.7686 1.8052 1.8101 1.8142 1.8160 1.8294 1.8501 1.9050 1.9272 1.9342 1.9612 1.9646 2.0274 2.2025 2.2105 2.2499 2.2550 2.4027 2.4138 2.4442 2.4901 2.5039 2.6691 2.8877 3.4450 3.4741 3.6471 3.6654 3.6926 3.7750 3.9777 4.1230 4.6721 4.7236 4.9799 5.0094 5.0136 5.0504 5.1793 5.3171 5.4119 5.6041 5.7589 6.1023 6.1987 6.3928 6.5855 6.8263 6.8766 6.9200 6.9936 7.1174 7.2561 7.2852 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5872 -13.5109 -7.3060 -6.9905 -5.9702 -5.8726 -5.0144 -4.9483 -4.9436 -4.1221 -4.1138 -4.0783 -3.7596 -3.4426 -3.0934 -3.0334 -2.8044 -2.6245 -2.4382 -2.3907 -2.3733 -2.1464 -2.1236 -2.1221 -2.1133 -2.0623 -2.0341 -2.0127 -1.9817 -1.9715 -1.9482 -1.9312 -1.8965 -1.8574 -1.7270 -1.7227 -1.7008 -1.6943 -1.6592 -1.6583 -1.6432 -1.5841 -1.5681 -1.5658 -1.5502 -1.5480 -1.5277 -1.5154 -1.4836 -1.4818 -1.4679 -1.4573 -1.4240 -1.4190 -1.4166 -1.4100 -1.3694 -1.3469 -1.3397 -1.3136 -1.2634 -1.2594 -1.1259 -1.1224 -1.1013 -1.0898 -1.0670 -1.0031 -0.9974 -0.9615 -0.9481 -0.9409 -0.8944 -0.8768 -0.8738 -0.8463 -0.8132 -0.8054 -0.6815 -0.6737 -0.6563 -0.6512 -0.6494 -0.6474 -0.6311 -0.5849 -0.5687 -0.5543 -0.5506 -0.5441 -0.4893 -0.4818 -0.4608 -0.4603 -0.3610 -0.3327 -0.3301 -0.2759 -0.2538 -0.2462 -0.2288 -0.2007 -0.1936 -0.1826 -0.1640 -0.1587 -0.1495 -0.1365 -0.1203 -0.0969 -0.0922 -0.0894 -0.0841 -0.0822 0.0000 0.0044 0.0101 0.0262 0.0382 0.0537 0.0610 0.0640 0.0753 0.0871 0.0902 0.1146 0.1174 0.1227 0.1379 0.1522 0.1814 0.1884 0.1912 0.2060 0.2139 0.2365 0.2441 0.2496 0.2616 0.2760 0.3299 0.3695 0.3771 0.3855 0.4025 0.4193 0.4207 0.4540 0.4698 0.4767 0.4882 0.4899 0.4901 0.4939 0.5014 0.5221 0.5260 0.5790 0.6284 0.6444 0.6852 0.6939 0.6978 0.7100 0.7217 0.7301 0.7333 0.7392 0.7453 0.7496 0.7563 0.7927 0.8190 0.8355 0.8496 0.8630 0.9027 0.9119 0.9135 0.9158 0.9261 0.9947 1.0020 1.0092 1.0142 1.0223 1.0531 1.0838 1.0917 1.0946 1.1313 1.1404 1.1448 1.1496 1.1564 1.1638 1.1666 1.1682 1.1942 1.2094 1.2135 1.2572 1.2639 1.3196 1.3204 1.3318 1.3365 1.3392 1.3448 1.3733 1.3903 1.3948 1.3959 1.3987 1.4076 1.4271 1.4351 1.4450 1.4540 1.4641 1.5016 1.5251 1.5535 1.5643 1.5809 1.5831 1.6284 1.6488 1.6515 1.6635 1.6765 1.6869 1.6890 1.6920 1.7113 1.7179 1.7189 1.7250 1.7300 1.7384 1.7519 1.7754 1.7882 1.7925 1.8009 1.8046 1.8085 1.8094 1.8179 1.8248 1.8276 1.8323 1.8391 1.8430 1.8466 1.8746 1.9104 1.9169 1.9217 1.9796 2.4035 2.4806 2.5122 2.5159 2.6416 2.9715 3.1834 3.1992 3.6197 3.6239 3.8434 3.9437 3.9625 4.0018 4.2143 4.2361 4.3187 4.3435 4.3585 4.4887 4.4970 4.5328 5.3649 5.4753 5.5554 5.5649 5.5794 5.6072 5.7602 5.9690 5.9835 6.0380 6.1719 6.4300 6.4993 6.5087 6.6622 6.7796 6.8658 6.8802 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5785 -13.5070 -7.2994 -6.9922 -6.6832 -5.9565 -5.6760 -4.3573 -3.8136 -3.8079 -3.8045 -3.8000 -3.0928 -3.0171 -3.0144 -3.0086 -2.8947 -2.5947 -2.2061 -2.2048 -2.1850 -2.1847 -2.0753 -2.0226 -2.0216 -2.0174 -2.0148 -2.0116 -1.9894 -1.9742 -1.9724 -1.9476 -1.9467 -1.9086 -1.4894 -1.4674 -1.3412 -1.3159 -1.2815 -1.2813 -1.2743 -1.2547 -1.2547 -1.1618 -1.1610 -1.1588 -1.1056 -0.9686 -0.9668 -0.9634 -0.9606 -0.9371 -0.8876 -0.8869 -0.8728 -0.8092 -0.6589 -0.6499 -0.6485 -0.6339 -0.5330 -0.5196 -0.4490 -0.4461 -0.4432 -0.4406 -0.3507 -0.3483 -0.3411 -0.3374 -0.3350 -0.3296 -0.3277 -0.3217 -0.3206 -0.3145 -0.2625 -0.2576 -0.2538 -0.2180 -0.1994 -0.1990 -0.1987 -0.1838 -0.1278 -0.1276 -0.1275 -0.1262 -0.0002 0.0001 0.0041 0.0175 0.0323 0.0347 0.0365 0.0401 0.0412 0.2090 0.2100 0.2384 0.2388 0.2868 0.3086 0.3125 0.3163 0.3714 0.3800 0.3963 0.3970 0.4225 0.4239 0.4275 0.4338 0.4359 0.5124 0.5204 0.5212 0.5244 0.5421 0.5463 0.6286 0.6391 0.6401 0.6466 0.6486 0.6523 0.6537 0.7104 0.7117 0.7235 0.7407 0.8422 0.8457 0.8519 0.8676 0.8690 0.8730 0.8807 0.8925 0.9798 0.9810 1.0679 1.1135 1.1873 1.2048 1.2076 1.2238 1.2282 1.2374 1.2402 1.2473 1.2481 1.2481 1.2491 1.2865 1.2876 1.2919 1.3100 1.3104 1.3292 1.3292 1.3417 1.3763 1.4076 1.4109 1.4127 1.4143 1.4238 1.4248 1.4439 1.4822 1.4856 1.5008 1.5269 1.5288 1.5339 1.5512 1.5545 1.5563 1.5604 1.5921 1.6095 1.6111 1.6128 1.6509 1.6545 1.6555 1.6630 1.6689 1.6889 1.6961 1.7053 1.7072 1.7401 1.7544 1.7555 1.7558 1.7654 1.8144 1.8194 1.8645 1.8670 1.8756 1.8820 1.8988 1.9604 1.9858 1.9902 2.0097 2.0171 2.0189 2.0203 2.0246 2.0255 2.0352 2.0375 2.0563 2.1006 2.1032 2.1080 2.1587 2.1908 2.2264 2.3035 2.3475 2.3503 2.3743 2.3988 2.4012 2.4030 2.4140 2.4230 2.4235 2.4313 2.4326 2.4377 2.4433 2.4570 2.4579 2.4831 2.4837 2.5356 2.5574 2.5586 2.5596 2.5627 2.5644 2.5689 2.6514 2.6775 2.6842 2.6854 2.7054 2.7080 2.7144 2.7179 2.7190 2.7254 2.8543 2.8861 2.8941 2.9198 2.9992 3.0248 3.0974 3.1109 3.1119 3.1399 3.3456 3.5700 3.5787 3.5819 3.6467 3.8079 3.8108 3.8123 3.8269 4.0913 4.0972 4.1093 4.2325 4.3547 5.1473 5.2381 5.2497 5.4757 5.5168 5.5481 5.7686 6.0562 6.5159 6.6299 6.7966 6.8343 6.8776 6.9697 7.0598 7.1111 7.1159 7.1161 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5785 -13.5071 -7.3015 -6.9860 -6.3353 -5.9252 -5.3705 -5.2995 -4.4110 -4.0482 -3.5423 -3.5379 -3.1960 -2.9176 -2.8422 -2.8314 -2.8276 -2.6847 -2.5271 -2.4369 -2.4355 -2.3931 -2.0430 -2.0398 -2.0141 -1.9969 -1.9643 -1.8701 -1.8249 -1.7818 -1.7702 -1.7606 -1.6190 -1.6002 -1.4462 -1.3336 -1.3232 -1.3124 -1.3067 -1.2867 -1.2087 -1.1721 -1.1677 -1.1666 -1.1460 -1.1395 -1.0916 -0.9725 -0.9614 -0.9130 -0.9071 -0.8922 -0.8723 -0.8686 -0.8657 -0.8574 -0.8513 -0.8020 -0.7996 -0.7790 -0.7649 -0.7585 -0.6956 -0.5914 -0.5685 -0.5489 -0.4730 -0.4471 -0.4417 -0.4329 -0.4131 -0.3796 -0.3746 -0.3524 -0.3389 -0.3290 -0.3238 -0.3198 -0.2870 -0.2164 -0.1059 -0.0849 -0.0812 -0.0564 -0.0488 -0.0455 -0.0262 -0.0110 0.0301 0.0392 0.0423 0.0601 0.0762 0.0793 0.0853 0.0872 0.1735 0.1769 0.2057 0.2287 0.3344 0.3457 0.3593 0.3631 0.3681 0.3750 0.3933 0.3962 0.4189 0.4244 0.4280 0.4314 0.4685 0.4934 0.5222 0.5402 0.5424 0.5439 0.5930 0.6032 0.6317 0.6345 0.6391 0.6446 0.6798 0.6952 0.7049 0.7123 0.7183 0.7419 0.8171 0.8394 0.8433 0.8621 0.8644 0.8813 0.8921 0.9171 0.9835 0.9881 0.9899 1.0299 1.0362 1.0431 1.0503 1.0544 1.0740 1.0771 1.0886 1.0955 1.1050 1.1324 1.1448 1.1529 1.1678 1.2365 1.2410 1.2527 1.2564 1.2619 1.2810 1.3074 1.3105 1.3145 1.3230 1.3344 1.4033 1.4089 1.4104 1.4347 1.4478 1.4544 1.4710 1.4759 1.5087 1.5218 1.5509 1.5910 1.6045 1.6101 1.6139 1.6308 1.6541 1.6935 1.7058 1.7080 1.7265 1.7321 1.7456 1.7695 1.7747 1.8021 1.8260 1.8523 1.8577 1.8903 1.8992 1.9004 1.9099 1.9352 1.9582 1.9607 1.9702 1.9992 2.0040 2.0261 2.0278 2.0448 2.0682 2.0751 2.0893 2.0939 2.0976 2.1054 2.1080 2.1119 2.1237 2.1482 2.1911 2.2007 2.2423 2.2440 2.2523 2.2557 2.2683 2.2877 2.2935 2.2987 2.3060 2.3154 2.3225 2.3261 2.3368 2.3439 2.3570 2.3761 2.4085 2.4114 2.4253 2.4469 2.4619 2.4719 2.4726 2.4817 2.4851 2.4929 2.5025 2.5266 2.5299 2.5632 2.5696 2.5729 2.5904 2.6359 2.6878 2.7138 2.7197 2.7600 2.8122 2.8180 2.8301 2.8418 2.8464 2.9441 2.9578 2.9595 3.0120 3.0553 3.1787 3.3478 3.7092 3.7675 3.8643 4.0316 4.0363 4.0592 4.2582 4.4902 4.8750 4.9660 5.0560 5.2592 5.3390 5.3507 5.4138 5.4977 5.5616 5.7807 5.9598 6.2171 6.2910 6.4204 6.7775 6.8707 6.9049 7.0133 7.0762 7.1750 7.3514 7.4075 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5784 -13.5079 -7.3025 -6.9853 -6.0088 -5.8822 -5.0521 -4.9894 -4.9818 -4.1467 -4.1305 -4.0870 -3.7657 -3.3868 -3.0653 -2.9807 -2.6486 -2.4758 -2.3130 -2.2200 -2.2086 -1.8153 -1.8059 -1.8016 -1.7951 -1.7770 -1.7377 -1.7231 -1.7153 -1.6867 -1.6771 -1.6342 -1.5942 -1.5642 -1.3182 -1.3139 -1.3041 -1.2911 -1.2749 -1.2723 -1.1946 -1.1818 -1.1468 -1.1253 -1.1184 -1.1019 -1.0887 -1.0707 -1.0596 -1.0526 -1.0427 -1.0119 -0.9399 -0.9385 -0.9152 -0.8931 -0.8739 -0.8635 -0.8549 -0.7825 -0.7375 -0.7352 -0.7313 -0.6872 -0.6844 -0.6523 -0.6002 -0.5651 -0.5468 -0.5309 -0.4217 -0.4174 -0.3979 -0.3761 -0.3716 -0.3315 -0.3266 -0.3232 -0.2707 -0.2472 -0.2213 -0.1791 -0.1754 -0.1631 -0.1143 -0.1026 -0.0258 -0.0225 0.0301 0.0321 0.0648 0.0655 0.1152 0.1155 0.1914 0.2293 0.2557 0.2607 0.2705 0.2874 0.3010 0.3032 0.3218 0.3239 0.3491 0.4034 0.4152 0.4171 0.4220 0.4400 0.4436 0.4467 0.4494 0.4582 0.4984 0.5075 0.5562 0.6323 0.6453 0.6470 0.6651 0.6721 0.6958 0.7135 0.7187 0.7309 0.7320 0.7340 0.7573 0.7693 0.8188 0.8286 0.8486 0.8573 0.8672 0.8757 0.8860 0.8866 0.8909 0.9132 0.9265 0.9854 1.0108 1.0188 1.0242 1.0296 1.0408 1.0470 1.0566 1.0609 1.0682 1.0926 1.0970 1.1260 1.1487 1.1542 1.1577 1.1802 1.2669 1.2803 1.3134 1.3146 1.3322 1.3469 1.3553 1.3603 1.3648 1.3706 1.3908 1.4082 1.4099 1.4643 1.4688 1.4831 1.4873 1.5007 1.5232 1.5514 1.5580 1.5598 1.5629 1.6183 1.6269 1.6282 1.6315 1.6463 1.6551 1.7272 1.7665 1.7694 1.7718 1.7765 1.7904 1.8153 1.8167 1.8224 1.8343 1.8416 1.8458 1.8680 1.8684 1.9114 1.9382 1.9562 1.9585 1.9886 1.9942 2.0031 2.0304 2.0515 2.0542 2.0583 2.0663 2.0700 2.0905 2.0966 2.1042 2.1150 2.1369 2.1397 2.1617 2.1993 2.2011 2.2217 2.2745 2.2869 2.3044 2.3306 2.3516 2.3766 2.3829 2.3905 2.4014 2.4093 2.4174 2.4314 2.4346 2.4365 2.4391 2.4506 2.4730 2.5182 2.5226 2.5316 2.5391 2.5510 2.5579 2.5619 2.5697 2.5775 2.5795 2.5947 2.6006 2.6132 2.6172 2.6385 2.6454 2.6873 2.6958 2.7101 2.9247 2.9402 3.0510 3.0538 3.0677 3.3542 3.6234 3.6440 4.0720 4.0798 4.1299 4.2518 4.3382 4.3552 4.5137 4.5647 4.5750 4.5848 4.5913 4.7568 4.7607 4.7962 5.4394 5.5702 5.7479 5.7926 5.8125 5.8293 5.8956 6.1351 6.2494 6.2541 6.3087 6.5856 6.6530 6.6969 6.7467 6.7887 7.0439 7.0687 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5784 -13.5080 -7.3005 -6.9879 -6.3341 -5.9099 -5.3721 -5.3032 -4.4160 -4.0525 -3.5393 -3.5377 -3.2119 -2.8949 -2.8417 -2.8310 -2.8279 -2.6964 -2.5214 -2.4365 -2.4350 -2.3873 -2.0434 -2.0388 -2.0142 -1.9977 -1.9740 -1.8692 -1.8233 -1.7822 -1.7672 -1.7576 -1.6190 -1.6008 -1.4439 -1.3340 -1.3243 -1.3139 -1.3071 -1.2901 -1.2090 -1.1724 -1.1689 -1.1667 -1.1432 -1.1411 -1.0926 -0.9719 -0.9631 -0.9137 -0.9063 -0.8919 -0.8729 -0.8683 -0.8657 -0.8574 -0.8499 -0.8025 -0.7988 -0.7798 -0.7644 -0.7619 -0.6987 -0.5918 -0.5699 -0.5439 -0.4722 -0.4485 -0.4420 -0.4340 -0.4154 -0.3787 -0.3751 -0.3542 -0.3345 -0.3290 -0.3241 -0.3187 -0.2876 -0.2164 -0.1051 -0.0855 -0.0808 -0.0553 -0.0492 -0.0459 -0.0271 -0.0106 0.0297 0.0389 0.0423 0.0601 0.0768 0.0782 0.0843 0.0895 0.1735 0.1762 0.2052 0.2298 0.3344 0.3456 0.3595 0.3619 0.3679 0.3763 0.3910 0.3967 0.4203 0.4251 0.4265 0.4304 0.4717 0.4938 0.5216 0.5395 0.5430 0.5447 0.5933 0.6007 0.6319 0.6337 0.6394 0.6442 0.6793 0.6951 0.7057 0.7108 0.7182 0.7401 0.8173 0.8394 0.8431 0.8622 0.8734 0.8817 0.8862 0.9171 0.9838 0.9866 0.9899 1.0235 1.0363 1.0443 1.0480 1.0544 1.0779 1.0782 1.0886 1.0948 1.1061 1.1335 1.1451 1.1559 1.1655 1.2365 1.2454 1.2537 1.2568 1.2614 1.2796 1.3067 1.3080 1.3120 1.3254 1.3348 1.4017 1.4079 1.4113 1.4341 1.4480 1.4541 1.4713 1.4787 1.5079 1.5215 1.5495 1.5911 1.6045 1.6120 1.6135 1.6294 1.6526 1.6857 1.7058 1.7094 1.7268 1.7338 1.7475 1.7692 1.7739 1.8024 1.8260 1.8538 1.8580 1.8855 1.8990 1.9006 1.9109 1.9354 1.9582 1.9623 1.9678 1.9979 2.0054 2.0246 2.0283 2.0421 2.0679 2.0741 2.0890 2.0925 2.0954 2.1040 2.1089 2.1128 2.1311 2.1495 2.1910 2.2005 2.2428 2.2440 2.2529 2.2558 2.2689 2.2861 2.2919 2.2973 2.3076 2.3122 2.3237 2.3304 2.3353 2.3437 2.3566 2.3767 2.4076 2.4124 2.4216 2.4470 2.4626 2.4706 2.4738 2.4820 2.4846 2.4929 2.5024 2.5266 2.5314 2.5641 2.5702 2.5733 2.5908 2.6382 2.6853 2.7143 2.7208 2.7599 2.8116 2.8187 2.8305 2.8414 2.8449 2.9404 2.9579 2.9602 3.0151 3.0592 3.1694 3.3521 3.7148 3.7566 3.8656 4.0104 4.0338 4.0700 4.2442 4.4942 4.8867 4.9515 5.0632 5.2598 5.3292 5.3483 5.3561 5.5169 5.5846 5.7417 5.9578 6.2155 6.2730 6.3941 6.7769 6.8802 6.9360 6.9998 7.1164 7.2395 7.3540 7.3929 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5783 -13.5079 -7.3024 -6.9853 -6.0053 -5.8863 -5.0556 -4.9870 -4.9815 -4.1392 -4.1311 -4.0887 -3.7716 -3.3922 -3.0407 -2.9836 -2.6817 -2.4662 -2.3060 -2.2211 -2.2033 -1.8161 -1.8061 -1.8023 -1.7952 -1.7812 -1.7375 -1.7230 -1.7128 -1.6879 -1.6750 -1.6319 -1.5942 -1.5641 -1.3166 -1.3156 -1.3043 -1.2912 -1.2752 -1.2707 -1.1925 -1.1848 -1.1491 -1.1224 -1.1198 -1.1021 -1.0900 -1.0707 -1.0597 -1.0527 -1.0434 -1.0110 -0.9400 -0.9383 -0.9160 -0.8929 -0.8736 -0.8631 -0.8551 -0.7827 -0.7369 -0.7358 -0.7316 -0.6882 -0.6849 -0.6515 -0.5999 -0.5572 -0.5466 -0.5358 -0.4227 -0.4197 -0.3974 -0.3756 -0.3731 -0.3317 -0.3271 -0.3196 -0.2708 -0.2459 -0.2209 -0.1785 -0.1762 -0.1645 -0.1164 -0.1035 -0.0256 -0.0229 0.0302 0.0317 0.0644 0.0662 0.1153 0.1155 0.1920 0.2291 0.2570 0.2587 0.2707 0.2884 0.3010 0.3033 0.3226 0.3234 0.3486 0.4023 0.4160 0.4182 0.4217 0.4398 0.4436 0.4468 0.4489 0.4593 0.4972 0.5082 0.5552 0.6314 0.6448 0.6479 0.6655 0.6705 0.6993 0.7132 0.7162 0.7310 0.7323 0.7338 0.7621 0.7693 0.8226 0.8277 0.8484 0.8600 0.8665 0.8773 0.8859 0.8867 0.8909 0.9123 0.9216 0.9774 1.0109 1.0194 1.0261 1.0296 1.0390 1.0507 1.0595 1.0604 1.0680 1.0972 1.1031 1.1205 1.1494 1.1541 1.1578 1.1805 1.2629 1.2812 1.3125 1.3156 1.3325 1.3495 1.3557 1.3611 1.3635 1.3694 1.3906 1.4082 1.4100 1.4615 1.4658 1.4841 1.4869 1.4995 1.5256 1.5529 1.5573 1.5589 1.5619 1.6175 1.6260 1.6271 1.6318 1.6462 1.6520 1.7194 1.7676 1.7699 1.7729 1.7750 1.7873 1.8161 1.8194 1.8223 1.8378 1.8402 1.8472 1.8677 1.8702 1.9141 1.9385 1.9546 1.9590 1.9929 1.9990 2.0058 2.0310 2.0485 2.0537 2.0582 2.0641 2.0685 2.0810 2.1028 2.1046 2.1152 2.1316 2.1415 2.1616 2.1990 2.2032 2.2211 2.2766 2.2881 2.3045 2.3285 2.3523 2.3772 2.3839 2.3906 2.4043 2.4079 2.4164 2.4315 2.4343 2.4364 2.4377 2.4504 2.4726 2.5186 2.5231 2.5306 2.5401 2.5505 2.5582 2.5618 2.5700 2.5775 2.5800 2.5943 2.6005 2.6124 2.6180 2.6344 2.6449 2.6872 2.6958 2.7086 2.9248 2.9444 3.0500 3.0535 3.0687 3.3450 3.6248 3.6414 4.0714 4.0805 4.1357 4.2834 4.3418 4.3549 4.5140 4.5657 4.5689 4.5877 4.5927 4.7279 4.7631 4.7738 5.4466 5.6125 5.7716 5.8019 5.8101 5.8299 5.9285 6.1163 6.2451 6.2527 6.2805 6.4898 6.6752 6.7013 6.7394 6.7984 7.0605 7.0687 the Fermi energy is 2.3664 ev ! total energy = -4875.93345163 Ry Harris-Foulkes estimate = -4875.93345163 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70748.21554447 Ry hartree contribution = 35911.88043459 Ry xc contribution = -2022.11569282 Ry ewald contribution = 31984.83350322 Ry Dispersion Correction = -2.25479941 Ry smearing contrib. (-TS) = -0.06135274 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell convergence has been achieved in 83 iterations negative rho (up, down): 6.207E-04 4.891E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00004845 0.00035358 0.00783945 atom 2 type 1 force = -0.00037624 -0.00002326 0.00781980 atom 3 type 1 force = -0.00012030 0.00008238 0.00601288 atom 4 type 1 force = 0.00000724 0.00003009 0.00741604 atom 5 type 1 force = 0.00028805 0.00006399 -0.01477416 atom 6 type 1 force = 0.00045167 0.00046047 -0.01443326 atom 7 type 1 force = 0.00015112 -0.00097401 -0.00031737 atom 8 type 1 force = -0.00054234 0.00005196 0.00002753 atom 9 type 1 force = -0.00122980 0.00113515 -0.00012417 atom 10 type 1 force = -0.00166932 0.00017572 -0.00034887 atom 11 type 1 force = -0.00072686 0.00068484 -0.00022310 atom 12 type 1 force = -0.00154658 0.00257025 -0.00084332 atom 13 type 1 force = 0.00000971 -0.00035846 0.00784626 atom 14 type 1 force = 0.00025956 0.00001623 0.00784867 atom 15 type 1 force = -0.00011465 -0.00010471 0.00618697 atom 16 type 1 force = 0.00003491 0.00002874 0.00621071 atom 17 type 1 force = 0.00051189 -0.00017291 -0.01436295 atom 18 type 1 force = 0.00020604 0.00027872 -0.01407014 atom 19 type 1 force = 0.00051573 0.00070174 -0.00064284 atom 20 type 1 force = -0.00021563 0.00013737 0.00045502 atom 21 type 1 force = 0.00067080 0.00159350 -0.00115876 atom 22 type 1 force = -0.00089175 -0.00145192 0.00123123 atom 23 type 1 force = 0.00006742 -0.00030447 -0.00005125 atom 24 type 1 force = 0.00053311 0.00052711 0.00000603 atom 25 type 1 force = 0.00001089 -0.00025394 0.00787629 atom 26 type 1 force = 0.00036676 0.00000784 0.00782988 atom 27 type 1 force = 0.00013125 0.00007571 0.00616239 atom 28 type 1 force = 0.00007745 0.00001530 0.00622516 atom 29 type 1 force = 0.00095262 0.00061246 -0.01425308 atom 30 type 1 force = 0.00090447 -0.00023282 -0.01454316 atom 31 type 1 force = -0.00103499 -0.00043358 0.00104840 atom 32 type 1 force = 0.00019014 -0.00142118 -0.00012796 atom 33 type 1 force = -0.00057814 0.00064226 0.00179374 atom 34 type 1 force = -0.00065323 -0.00034521 0.00054733 atom 35 type 1 force = 0.00024935 0.00052924 -0.00022610 atom 36 type 1 force = -0.00083980 -0.00191375 -0.00037076 atom 37 type 1 force = 0.00001359 0.00028498 0.00784101 atom 38 type 1 force = -0.00028260 0.00000783 0.00786565 atom 39 type 1 force = 0.00010107 -0.00008295 0.00624935 atom 40 type 1 force = 0.00002358 0.00002649 0.00622021 atom 41 type 1 force = 0.00036629 0.00058534 -0.01406597 atom 42 type 1 force = 0.00052655 0.00036584 -0.01455525 atom 43 type 1 force = -0.00098595 0.00079335 -0.00113981 atom 44 type 1 force = 0.00070438 -0.00123682 -0.00088041 atom 45 type 1 force = -0.00009332 -0.00053049 -0.00033352 atom 46 type 1 force = 0.00115234 -0.00094218 0.00187439 atom 47 type 1 force = -0.00137336 0.00167167 -0.00093599 atom 48 type 1 force = -0.00082100 0.00010489 0.00149364 atom 49 type 2 force = -0.00079919 -0.00123101 0.00022337 atom 50 type 2 force = 0.00450259 0.00232891 0.00039037 atom 51 type 3 force = 0.00015088 0.00114483 0.00025594 atom 52 type 3 force = 0.00273254 -0.00088952 -0.00236966 atom 53 type 3 force = 0.00002393 -0.00273483 0.00307678 atom 54 type 3 force = -0.00204133 -0.00245077 -0.00072263 Total force = 0.011582 Total SCF correction = 0.000052 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.207E-04 4.891E-04 total stress (Ry/bohr**3) (kbar) P= -27.57 -0.00024859 0.00000013 0.00000006 -36.57 0.02 0.01 0.00000013 -0.00024865 -0.00000254 0.02 -36.58 -0.37 0.00000006 -0.00000254 -0.00006500 0.01 -0.37 -9.56 number of scf cycles = 65 number of bfgs steps = 64 energy old = -4875.9332216748 Ry energy new = -4875.9334516252 Ry CASE: energy _new < energy _old new trust radius = 0.1165018125 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.769749619 3.522481209 5.206507718 Ni 3.523698379 1.760645144 5.207881140 Ni 3.530918717 3.499854956 6.931879738 Ni 1.786982216 1.765001031 6.930278920 Ni 1.752737229 3.557437281 8.565132516 Ni 3.534024003 1.745210738 8.721706848 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764941717 7.041270601 5.205215466 Ni 3.522160160 5.277021168 5.201498544 Ni 3.523103394 7.046488369 6.932810328 Ni 1.776344352 5.289685181 6.895275791 Ni 1.735536597 7.022904594 8.577582641 Ni 3.525250613 5.282591538 8.597783661 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.279988648 3.521676865 5.203253762 Ni 7.039524404 1.766212393 5.202401244 Ni 7.039192216 3.518497876 6.898419529 Ni 5.259627505 1.762683099 6.925581198 Ni 5.299623361 3.535704958 8.584193690 Ni 7.037217571 1.776992191 8.581459058 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.276322661 7.040871192 5.207280679 Ni 7.033760746 5.284972789 5.204915628 Ni 7.038280820 7.050031798 6.901000961 Ni 5.268909186 5.278844785 6.902246165 Ni 5.310940537 7.016061917 8.590061935 Ni 7.038997660 5.276136067 8.573428414 N 3.370377425 1.619159190 10.726892764 N 2.254261692 2.351008236 11.316178995 H 4.237706240 1.999199743 11.116196419 H 3.327661858 0.615343835 10.946283970 H 2.007772076 1.919905553 12.212318471 H 1.464754048 2.191919391 10.672386742 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001031 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001031 negative rho (up, down): 6.287E-04 4.995E-04 total cpu time spent up to now is 7872.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.533E-04 5.043E-04 total cpu time spent up to now is 7895.7 secs total energy = -4875.93346433 Ry Harris-Foulkes estimate = -4875.93374414 Ry estimated scf accuracy < 0.00229403 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 2.0 negative rho (up, down): 6.659E-04 5.186E-04 total cpu time spent up to now is 7903.5 secs total energy = -4875.93173601 Ry Harris-Foulkes estimate = -4875.93524908 Ry estimated scf accuracy < 0.26368759 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 1.0 negative rho (up, down): 6.960E-04 5.509E-04 total cpu time spent up to now is 7910.5 secs total energy = -4875.93284671 Ry Harris-Foulkes estimate = -4875.93425415 Ry estimated scf accuracy < 0.11215108 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 1.0 negative rho (up, down): 7.190E-04 5.758E-04 total cpu time spent up to now is 7917.6 secs total energy = -4875.93336234 Ry Harris-Foulkes estimate = -4875.93380428 Ry estimated scf accuracy < 0.01644103 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 1.0 negative rho (up, down): 6.567E-04 5.144E-04 total cpu time spent up to now is 7924.7 secs total energy = -4875.93351725 Ry Harris-Foulkes estimate = -4875.93369894 Ry estimated scf accuracy < 0.00357489 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 2.0 negative rho (up, down): 6.276E-04 4.910E-04 total cpu time spent up to now is 7932.7 secs total energy = -4875.93343283 Ry Harris-Foulkes estimate = -4875.93386784 Ry estimated scf accuracy < 0.00756267 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 2.0 negative rho (up, down): 6.259E-04 4.899E-04 total cpu time spent up to now is 7940.5 secs total energy = -4875.93363822 Ry Harris-Foulkes estimate = -4875.93372381 Ry estimated scf accuracy < 0.00135451 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.896E-04 total cpu time spent up to now is 7947.6 secs total energy = -4875.93368845 Ry Harris-Foulkes estimate = -4875.93370367 Ry estimated scf accuracy < 0.00028592 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.898E-04 total cpu time spent up to now is 7954.7 secs total energy = -4875.93368833 Ry Harris-Foulkes estimate = -4875.93372038 Ry estimated scf accuracy < 0.00059762 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.890E-04 total cpu time spent up to now is 7961.8 secs total energy = -4875.93370139 Ry Harris-Foulkes estimate = -4875.93371261 Ry estimated scf accuracy < 0.00016130 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.899E-04 total cpu time spent up to now is 7969.0 secs total energy = -4875.93370806 Ry Harris-Foulkes estimate = -4875.93371216 Ry estimated scf accuracy < 0.00009218 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 2.0 negative rho (up, down): 6.219E-04 4.904E-04 total cpu time spent up to now is 7976.8 secs total energy = -4875.93370761 Ry Harris-Foulkes estimate = -4875.93371608 Ry estimated scf accuracy < 0.00015706 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.903E-04 total cpu time spent up to now is 7984.0 secs total energy = -4875.93371107 Ry Harris-Foulkes estimate = -4875.93371381 Ry estimated scf accuracy < 0.00004633 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 1.0 negative rho (up, down): 6.212E-04 4.896E-04 total cpu time spent up to now is 7991.1 secs total energy = -4875.93370893 Ry Harris-Foulkes estimate = -4875.93371634 Ry estimated scf accuracy < 0.00041678 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 7998.3 secs total energy = -4875.93371046 Ry Harris-Foulkes estimate = -4875.93371634 Ry estimated scf accuracy < 0.00015591 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.893E-04 total cpu time spent up to now is 8005.4 secs total energy = -4875.93370876 Ry Harris-Foulkes estimate = -4875.93371769 Ry estimated scf accuracy < 0.00082340 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.895E-04 total cpu time spent up to now is 8012.5 secs total energy = -4875.93371240 Ry Harris-Foulkes estimate = -4875.93371472 Ry estimated scf accuracy < 0.00006218 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.894E-04 total cpu time spent up to now is 8019.5 secs total energy = -4875.93371350 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000435 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-10, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.894E-04 total cpu time spent up to now is 8026.6 secs total energy = -4875.93371350 Ry Harris-Foulkes estimate = -4875.93371394 Ry estimated scf accuracy < 0.00000783 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-10, avg # of iterations = 1.7 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 8034.5 secs total energy = -4875.93371350 Ry Harris-Foulkes estimate = -4875.93371405 Ry estimated scf accuracy < 0.00001060 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8041.6 secs total energy = -4875.93371373 Ry Harris-Foulkes estimate = -4875.93371384 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 8048.7 secs total energy = -4875.93371370 Ry Harris-Foulkes estimate = -4875.93371389 Ry estimated scf accuracy < 0.00000336 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.8 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 8056.5 secs total energy = -4875.93371374 Ry Harris-Foulkes estimate = -4875.93371388 Ry estimated scf accuracy < 0.00000222 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 8063.7 secs total energy = -4875.93371376 Ry Harris-Foulkes estimate = -4875.93371386 Ry estimated scf accuracy < 0.00000479 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8070.9 secs total energy = -4875.93371378 Ry Harris-Foulkes estimate = -4875.93371386 Ry estimated scf accuracy < 0.00000287 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8078.0 secs total energy = -4875.93371371 Ry Harris-Foulkes estimate = -4875.93371392 Ry estimated scf accuracy < 0.00001964 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8085.3 secs total energy = -4875.93371379 Ry Harris-Foulkes estimate = -4875.93371384 Ry estimated scf accuracy < 0.00000147 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8092.4 secs total energy = -4875.93371380 Ry Harris-Foulkes estimate = -4875.93371384 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8099.7 secs total energy = -4875.93371381 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8106.7 secs total energy = -4875.93371381 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.44E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8113.8 secs total energy = -4875.93371382 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8120.9 secs total energy = -4875.93371382 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8128.1 secs total energy = -4875.93371382 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8135.2 secs total energy = -4875.93371382 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8142.4 secs total energy = -4875.93371382 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000045 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8149.6 secs total energy = -4875.93371382 Ry Harris-Foulkes estimate = -4875.93371384 Ry estimated scf accuracy < 0.00000146 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8156.7 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8163.9 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.893E-04 total cpu time spent up to now is 8171.0 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8178.1 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8185.3 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8192.5 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8199.6 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8206.7 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8213.8 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8220.9 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8228.1 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8235.2 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 9.8E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.99E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8242.4 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 8.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8249.5 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8256.5 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8263.7 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 4.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.80E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8270.7 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.892E-04 total cpu time spent up to now is 8277.8 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8284.8 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8291.9 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8299.0 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8306.1 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.53E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8313.3 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.53E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8320.3 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.53E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8327.4 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8334.5 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8341.7 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8348.8 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8355.9 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8363.0 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 9.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8370.1 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 9.7E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.79E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8377.3 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 6.0E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8384.5 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 7.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8391.7 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 9.1E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8398.8 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 4.7E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8406.0 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 5.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8413.2 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8420.4 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 7.2E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8427.7 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8434.9 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8442.0 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 4.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8449.2 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 3.5E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8456.3 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 5.3E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 total cpu time spent up to now is 8463.4 secs total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 3.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.892E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7298 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 3 charge: 7.6808 magn: 0.6619 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6645 constr: 0.0000 atom: 5 charge: 7.6878 magn: 0.6257 constr: 0.0000 atom: 6 charge: 7.6875 magn: 0.6294 constr: 0.0000 atom: 7 charge: 7.6935 magn: 0.6184 constr: 0.0000 atom: 8 charge: 7.6935 magn: 0.6316 constr: 0.0000 atom: 9 charge: 7.6877 magn: 0.6462 constr: 0.0000 atom: 10 charge: 7.6879 magn: 0.6514 constr: 0.0000 atom: 11 charge: 7.6775 magn: 0.7096 constr: 0.0000 atom: 12 charge: 7.6578 magn: 0.5932 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7304 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6614 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6546 constr: 0.0000 atom: 17 charge: 7.6876 magn: 0.6279 constr: 0.0000 atom: 18 charge: 7.6877 magn: 0.6178 constr: 0.0000 atom: 19 charge: 7.6936 magn: 0.6182 constr: 0.0000 atom: 20 charge: 7.6937 magn: 0.6318 constr: 0.0000 atom: 21 charge: 7.6876 magn: 0.6519 constr: 0.0000 atom: 22 charge: 7.6909 magn: 0.6450 constr: 0.0000 atom: 23 charge: 7.6747 magn: 0.7060 constr: 0.0000 atom: 24 charge: 7.6794 magn: 0.7045 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7325 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7304 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6616 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6557 constr: 0.0000 atom: 29 charge: 7.6876 magn: 0.6190 constr: 0.0000 atom: 30 charge: 7.6876 magn: 0.6315 constr: 0.0000 atom: 31 charge: 7.6944 magn: 0.6191 constr: 0.0000 atom: 32 charge: 7.6929 magn: 0.6318 constr: 0.0000 atom: 33 charge: 7.6910 magn: 0.6442 constr: 0.0000 atom: 34 charge: 7.6894 magn: 0.6395 constr: 0.0000 atom: 35 charge: 7.6818 magn: 0.7137 constr: 0.0000 atom: 36 charge: 7.6743 magn: 0.6858 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7329 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6607 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6539 constr: 0.0000 atom: 41 charge: 7.6877 magn: 0.6205 constr: 0.0000 atom: 42 charge: 7.6879 magn: 0.6197 constr: 0.0000 atom: 43 charge: 7.6942 magn: 0.6194 constr: 0.0000 atom: 44 charge: 7.6936 magn: 0.6329 constr: 0.0000 atom: 45 charge: 7.6914 magn: 0.6452 constr: 0.0000 atom: 46 charge: 7.6917 magn: 0.6455 constr: 0.0000 atom: 47 charge: 7.6766 magn: 0.7148 constr: 0.0000 atom: 48 charge: 7.6733 magn: 0.7182 constr: 0.0000 atom: 49 charge: 0.9423 magn: 0.0042 constr: 0.0000 atom: 50 charge: 0.8398 magn: -0.0006 constr: 0.0000 atom: 51 charge: 0.1337 magn: -0.0003 constr: 0.0000 atom: 52 charge: 0.5438 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.1362 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.5960 magn: -0.0006 constr: 0.0000 total cpu time spent up to now is 8470.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5859 -13.5233 -7.3152 -6.9986 -6.6416 -5.9470 -5.6406 -4.3320 -3.8149 -3.8079 -3.8030 -3.7989 -3.1322 -3.0469 -3.0420 -3.0368 -2.9494 -2.7038 -2.5516 -2.5447 -2.5385 -2.5380 -2.3613 -2.3341 -2.3328 -2.2782 -2.2775 -2.2621 -2.2223 -2.2220 -2.1387 -2.1368 -2.1324 -2.0595 -1.8850 -1.8716 -1.8711 -1.8337 -1.8331 -1.6536 -1.6016 -1.5958 -1.5957 -1.5304 -1.4861 -1.4838 -1.4809 -1.4600 -1.4593 -1.4461 -1.3424 -1.3381 -1.3354 -1.3279 -1.3093 -1.3028 -1.1361 -1.0464 -1.0435 -1.0420 -1.0384 -1.0375 -1.0360 -1.0274 -1.0245 -0.9012 -0.8973 -0.8965 -0.8929 -0.8920 -0.8888 -0.8764 -0.8749 -0.8700 -0.8628 -0.8149 -0.8125 -0.8119 -0.8063 -0.7876 -0.7871 -0.7860 -0.7588 -0.6859 -0.6857 -0.6845 -0.6817 -0.6109 -0.6006 -0.5148 -0.5123 -0.5090 -0.4860 -0.4565 -0.4545 -0.4513 -0.4473 -0.3170 -0.3159 -0.3145 -0.3113 -0.2892 -0.2627 -0.2588 -0.2426 -0.2343 -0.1753 -0.1603 -0.1595 -0.1574 -0.1546 -0.1522 -0.1456 -0.1451 -0.0953 -0.0903 -0.0896 -0.0769 -0.0449 -0.0420 -0.0394 -0.0283 -0.0239 0.0570 0.0645 0.0728 0.0761 0.0826 0.0869 0.1061 0.1242 0.2213 0.2235 0.2251 0.2494 0.2639 0.2645 0.4160 0.4190 0.4237 0.4389 0.4504 0.5026 0.5259 0.5266 0.5267 0.5268 0.5470 0.5496 0.5796 0.5883 0.5897 0.5976 0.6090 0.6156 0.6171 0.6326 0.6405 0.6954 0.6964 0.7198 0.7463 0.7473 0.7540 0.7841 0.8018 0.8047 0.8055 0.8148 0.8349 0.8409 0.8423 0.8435 0.8436 0.8734 0.8783 0.9077 0.9106 0.9189 0.9321 0.9341 0.9374 0.9448 0.9478 0.9974 1.0174 1.0185 1.0199 1.0387 1.0450 1.0464 1.0566 1.0697 1.0983 1.1008 1.1011 1.1086 1.1635 1.1973 1.2101 1.2170 1.2526 1.2543 1.2686 1.2699 1.2752 1.2767 1.2790 1.2801 1.2847 1.2914 1.3771 1.4292 1.4341 1.4355 1.4506 1.4707 1.4715 1.4758 1.4964 1.5359 1.5472 1.5846 1.5855 1.6129 1.6200 1.6216 1.6221 1.6327 1.6384 1.6396 1.6758 1.6769 1.6991 1.7077 1.7111 1.7664 1.7710 1.7758 1.7889 1.7902 1.7925 1.7978 1.8023 1.8056 1.8075 1.8246 1.8974 1.8992 1.9023 1.9031 1.9168 1.9184 1.9228 1.9251 1.9436 1.9464 2.0028 2.1809 2.1819 2.5204 2.5279 2.5323 2.5696 2.5760 2.5803 2.5903 2.6864 3.1481 3.1594 3.1620 3.1705 3.2653 3.3045 3.3131 3.3354 3.3397 3.6554 3.6615 3.6735 3.8676 4.3266 5.1332 5.2052 5.2158 5.2347 5.2756 5.2934 5.5473 6.0658 6.4942 6.5588 6.7083 6.7462 6.7825 6.8753 6.9125 6.9127 6.9351 7.0829 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5859 -13.5234 -7.3172 -6.9934 -6.2942 -5.9201 -5.3323 -5.2632 -4.3848 -4.0294 -3.5584 -3.5533 -3.2114 -2.9913 -2.9324 -2.9202 -2.9052 -2.7742 -2.6624 -2.6537 -2.6125 -2.5744 -2.3695 -2.3558 -2.3163 -2.2296 -2.2009 -2.1539 -2.1496 -2.0374 -2.0216 -2.0121 -1.9968 -1.9590 -1.8175 -1.7698 -1.7557 -1.7299 -1.7211 -1.6892 -1.6747 -1.6676 -1.6549 -1.5625 -1.5337 -1.4701 -1.4423 -1.4379 -1.4345 -1.4301 -1.4166 -1.4008 -1.3774 -1.3355 -1.3317 -1.3194 -1.2938 -1.2810 -1.2542 -1.2399 -1.2365 -1.2238 -1.1716 -1.1584 -1.1458 -1.0702 -0.9904 -0.9837 -0.9144 -0.9095 -0.8708 -0.8633 -0.8600 -0.8560 -0.8464 -0.8451 -0.8423 -0.8315 -0.7874 -0.6815 -0.6788 -0.6326 -0.6277 -0.5975 -0.5776 -0.5730 -0.5530 -0.5432 -0.4914 -0.4805 -0.4574 -0.4553 -0.4547 -0.4463 -0.4294 -0.4196 -0.4010 -0.3879 -0.3475 -0.3173 -0.3100 -0.2425 -0.2051 -0.2032 -0.1812 -0.1801 -0.1739 -0.1637 -0.1482 -0.1480 -0.1451 -0.1329 -0.0999 -0.0866 -0.0521 -0.0375 -0.0287 -0.0062 -0.0012 0.0306 0.0332 0.0504 0.0585 0.0618 0.0643 0.0706 0.1017 0.1140 0.1632 0.1744 0.1863 0.1905 0.1977 0.2100 0.2227 0.2249 0.2515 0.2562 0.2705 0.3611 0.3702 0.3912 0.3986 0.4136 0.4173 0.4260 0.4331 0.4370 0.4391 0.4612 0.4702 0.4729 0.5034 0.5078 0.5707 0.6267 0.6339 0.6473 0.6563 0.6615 0.6727 0.6751 0.6847 0.6871 0.6901 0.6996 0.7133 0.7357 0.8177 0.8317 0.8356 0.8369 0.8770 0.8848 0.8901 0.8992 0.9556 0.9610 0.9644 0.9774 0.9934 1.0098 1.0358 1.0536 1.0592 1.0810 1.0834 1.0972 1.1470 1.1592 1.1783 1.1863 1.1924 1.2055 1.2182 1.2197 1.2306 1.2428 1.2490 1.2579 1.2720 1.2871 1.3101 1.3162 1.3203 1.3291 1.3323 1.3394 1.3536 1.4103 1.4172 1.4287 1.4325 1.4411 1.4465 1.4514 1.4567 1.4854 1.5039 1.5060 1.5338 1.5354 1.5408 1.5437 1.5817 1.6023 1.6071 1.6126 1.6151 1.6180 1.6349 1.6383 1.6430 1.6530 1.6607 1.6654 1.6780 1.6954 1.7005 1.7173 1.7209 1.7267 1.7297 1.7342 1.7376 1.7608 1.7618 1.7987 1.8006 1.8076 1.8101 1.8220 1.8428 1.8994 1.9200 1.9264 1.9541 1.9574 2.0207 2.1963 2.2027 2.2430 2.2497 2.3990 2.4049 2.4468 2.4836 2.4887 2.6710 2.8773 3.4316 3.4805 3.6412 3.6665 3.6852 3.7799 3.9871 4.1114 4.6550 4.7314 4.9749 5.0028 5.0095 5.0446 5.2424 5.2908 5.4100 5.6132 5.7627 6.0964 6.2521 6.4194 6.5807 6.8012 6.8554 6.9258 6.9913 7.0525 7.2421 7.2779 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5858 -13.5242 -7.3182 -6.9927 -5.9791 -5.8689 -5.0185 -4.9593 -4.9511 -4.1376 -4.1201 -4.0846 -3.7611 -3.4453 -3.1220 -3.0385 -2.7801 -2.6358 -2.4485 -2.3972 -2.3860 -2.1538 -2.1310 -2.1301 -2.1216 -2.0734 -2.0406 -2.0178 -1.9904 -1.9801 -1.9538 -1.9414 -1.9037 -1.8644 -1.7348 -1.7301 -1.7109 -1.7003 -1.6676 -1.6656 -1.6511 -1.5915 -1.5796 -1.5710 -1.5591 -1.5555 -1.5360 -1.5216 -1.4916 -1.4900 -1.4745 -1.4625 -1.4309 -1.4256 -1.4232 -1.4171 -1.3777 -1.3547 -1.3473 -1.3212 -1.2699 -1.2684 -1.1321 -1.1312 -1.1091 -1.0996 -1.0740 -1.0116 -1.0041 -0.9696 -0.9554 -0.9485 -0.9063 -0.8844 -0.8833 -0.8535 -0.8209 -0.8124 -0.6922 -0.6761 -0.6644 -0.6606 -0.6595 -0.6550 -0.6376 -0.5908 -0.5767 -0.5610 -0.5585 -0.5510 -0.5019 -0.4866 -0.4678 -0.4672 -0.3676 -0.3399 -0.3373 -0.2829 -0.2601 -0.2555 -0.2364 -0.2082 -0.2000 -0.1908 -0.1721 -0.1652 -0.1567 -0.1426 -0.1286 -0.1047 -0.1002 -0.0957 -0.0912 -0.0895 -0.0065 -0.0019 0.0026 0.0199 0.0316 0.0481 0.0510 0.0561 0.0679 0.0805 0.0833 0.1077 0.1094 0.1157 0.1286 0.1455 0.1737 0.1819 0.1846 0.1963 0.2087 0.2282 0.2371 0.2431 0.2550 0.2692 0.3224 0.3659 0.3705 0.3774 0.3962 0.4112 0.4138 0.4456 0.4578 0.4703 0.4811 0.4833 0.4836 0.4865 0.4916 0.5174 0.5235 0.5758 0.6243 0.6382 0.6786 0.6874 0.6894 0.7031 0.7130 0.7230 0.7278 0.7301 0.7378 0.7434 0.7463 0.7840 0.8104 0.8297 0.8443 0.8586 0.8916 0.9047 0.9075 0.9097 0.9187 0.9878 0.9968 1.0010 1.0099 1.0149 1.0480 1.0759 1.0844 1.0884 1.1279 1.1357 1.1381 1.1428 1.1510 1.1540 1.1590 1.1615 1.1877 1.2053 1.2071 1.2500 1.2569 1.3117 1.3138 1.3227 1.3284 1.3331 1.3349 1.3668 1.3784 1.3872 1.3898 1.3920 1.4082 1.4202 1.4284 1.4397 1.4529 1.4578 1.4950 1.5203 1.5454 1.5580 1.5721 1.5759 1.6219 1.6435 1.6444 1.6602 1.6704 1.6801 1.6821 1.6846 1.7038 1.7114 1.7127 1.7182 1.7247 1.7325 1.7464 1.7697 1.7812 1.7859 1.7934 1.7979 1.8020 1.8034 1.8111 1.8185 1.8212 1.8261 1.8323 1.8366 1.8402 1.8683 1.9040 1.9130 1.9151 1.9748 2.3995 2.4716 2.5068 2.5083 2.6330 2.9777 3.1756 3.1957 3.6138 3.6153 3.8323 3.9365 3.9545 3.9662 4.2062 4.2377 4.3131 4.3364 4.3412 4.4866 4.4890 4.5831 5.3539 5.4352 5.5488 5.5604 5.5732 5.6080 5.6967 5.9743 5.9781 6.0561 6.2076 6.4597 6.4898 6.5626 6.6349 6.7628 6.8575 6.8659 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5858 -13.5242 -7.3163 -6.9951 -6.2929 -5.9057 -5.3340 -5.2668 -4.3899 -4.0335 -3.5557 -3.5527 -3.2277 -2.9712 -2.9318 -2.9178 -2.9057 -2.7825 -2.6617 -2.6539 -2.6139 -2.5628 -2.3697 -2.3554 -2.3136 -2.2298 -2.2067 -2.1557 -2.1509 -2.0376 -2.0223 -2.0124 -1.9963 -1.9530 -1.8147 -1.7702 -1.7550 -1.7304 -1.7213 -1.6895 -1.6799 -1.6682 -1.6556 -1.5615 -1.5380 -1.4719 -1.4428 -1.4378 -1.4336 -1.4302 -1.4134 -1.4016 -1.3776 -1.3362 -1.3317 -1.3207 -1.2928 -1.2810 -1.2546 -1.2414 -1.2353 -1.2259 -1.1732 -1.1585 -1.1464 -1.0701 -0.9905 -0.9831 -0.9146 -0.9105 -0.8704 -0.8636 -0.8590 -0.8570 -0.8478 -0.8442 -0.8406 -0.8331 -0.7881 -0.6832 -0.6785 -0.6329 -0.6259 -0.5974 -0.5774 -0.5684 -0.5524 -0.5401 -0.4912 -0.4835 -0.4575 -0.4552 -0.4530 -0.4465 -0.4273 -0.4217 -0.4024 -0.3890 -0.3473 -0.3161 -0.3093 -0.2420 -0.2063 -0.2043 -0.1817 -0.1796 -0.1759 -0.1635 -0.1485 -0.1473 -0.1454 -0.1345 -0.0965 -0.0871 -0.0542 -0.0373 -0.0275 -0.0065 -0.0016 0.0305 0.0334 0.0506 0.0583 0.0605 0.0641 0.0694 0.1025 0.1117 0.1607 0.1758 0.1863 0.1904 0.2012 0.2107 0.2218 0.2249 0.2519 0.2576 0.2703 0.3591 0.3688 0.3906 0.3992 0.4146 0.4178 0.4237 0.4308 0.4384 0.4411 0.4595 0.4716 0.4726 0.5058 0.5091 0.5688 0.6281 0.6380 0.6482 0.6565 0.6587 0.6737 0.6763 0.6853 0.6868 0.6888 0.6995 0.7124 0.7333 0.8171 0.8298 0.8361 0.8379 0.8755 0.8817 0.8896 0.9058 0.9538 0.9612 0.9629 0.9774 0.9950 1.0094 1.0367 1.0557 1.0581 1.0749 1.0870 1.0989 1.1460 1.1593 1.1781 1.1874 1.1928 1.2045 1.2192 1.2213 1.2310 1.2425 1.2488 1.2571 1.2667 1.2872 1.3085 1.3168 1.3200 1.3276 1.3323 1.3412 1.3535 1.4095 1.4169 1.4260 1.4331 1.4409 1.4465 1.4514 1.4561 1.4832 1.5061 1.5107 1.5342 1.5347 1.5411 1.5440 1.5818 1.6024 1.6067 1.6123 1.6155 1.6188 1.6323 1.6366 1.6430 1.6536 1.6614 1.6665 1.6774 1.6935 1.7017 1.7164 1.7200 1.7263 1.7299 1.7336 1.7375 1.7578 1.7618 1.7986 1.8037 1.8075 1.8097 1.8227 1.8445 1.8981 1.9214 1.9281 1.9553 1.9586 2.0210 2.1959 2.2042 2.2433 2.2486 2.3960 2.4077 2.4381 2.4838 2.4978 2.6637 2.8814 3.4390 3.4686 3.6417 3.6594 3.6853 3.7701 3.9738 4.1167 4.6660 4.7177 4.9813 5.0024 5.0079 5.0445 5.1766 5.3132 5.4089 5.6050 5.7604 6.0950 6.2035 6.3978 6.5793 6.8262 6.8787 6.9218 6.9903 7.1134 7.2515 7.2800 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5858 -13.5241 -7.3180 -6.9927 -5.9749 -5.8738 -5.0218 -4.9571 -4.9507 -4.1296 -4.1213 -4.0863 -3.7669 -3.4499 -3.0986 -3.0417 -2.8080 -2.6283 -2.4452 -2.3994 -2.3802 -2.1543 -2.1314 -2.1301 -2.1212 -2.0702 -2.0419 -2.0202 -1.9900 -1.9793 -1.9563 -1.9379 -1.9036 -1.8643 -1.7347 -1.7302 -1.7084 -1.7027 -1.6669 -1.6657 -1.6512 -1.5922 -1.5767 -1.5750 -1.5575 -1.5558 -1.5362 -1.5235 -1.4907 -1.4888 -1.4745 -1.4639 -1.4319 -1.4259 -1.4233 -1.4168 -1.3770 -1.3553 -1.3471 -1.3210 -1.2718 -1.2665 -1.1339 -1.1292 -1.1087 -1.0988 -1.0740 -1.0110 -1.0044 -0.9700 -0.9576 -0.9483 -0.9030 -0.8845 -0.8827 -0.8534 -0.8217 -0.8127 -0.6908 -0.6824 -0.6652 -0.6593 -0.6571 -0.6552 -0.6385 -0.5923 -0.5763 -0.5626 -0.5576 -0.5510 -0.4962 -0.4887 -0.4676 -0.4671 -0.3695 -0.3401 -0.3371 -0.2832 -0.2613 -0.2538 -0.2359 -0.2081 -0.2011 -0.1897 -0.1711 -0.1663 -0.1567 -0.1442 -0.1276 -0.1045 -0.0997 -0.0966 -0.0907 -0.0889 -0.0068 -0.0032 0.0032 0.0196 0.0307 0.0463 0.0543 0.0564 0.0685 0.0797 0.0827 0.1069 0.1099 0.1169 0.1302 0.1448 0.1745 0.1818 0.1843 0.1983 0.2074 0.2292 0.2380 0.2427 0.2551 0.2708 0.3225 0.3642 0.3705 0.3780 0.3967 0.4120 0.4135 0.4478 0.4618 0.4689 0.4801 0.4830 0.4835 0.4862 0.4942 0.5158 0.5194 0.5726 0.6211 0.6374 0.6779 0.6868 0.6913 0.7022 0.7146 0.7238 0.7269 0.7325 0.7391 0.7425 0.7491 0.7856 0.8115 0.8294 0.8441 0.8560 0.8953 0.9047 0.9066 0.9089 0.9186 0.9888 0.9951 1.0012 1.0079 1.0155 1.0464 1.0762 1.0843 1.0878 1.1244 1.1336 1.1383 1.1436 1.1497 1.1567 1.1601 1.1614 1.1872 1.2021 1.2069 1.2509 1.2571 1.3133 1.3140 1.3249 1.3298 1.3326 1.3386 1.3668 1.3842 1.3884 1.3893 1.3919 1.4017 1.4204 1.4286 1.4386 1.4480 1.4573 1.4951 1.5188 1.5470 1.5580 1.5743 1.5767 1.6218 1.6424 1.6451 1.6570 1.6698 1.6800 1.6823 1.6854 1.7055 1.7113 1.7128 1.7186 1.7235 1.7317 1.7455 1.7693 1.7817 1.7861 1.7948 1.7979 1.8021 1.8028 1.8111 1.8183 1.8213 1.8260 1.8328 1.8365 1.8410 1.8682 1.9040 1.9106 1.9152 1.9731 2.3971 2.4746 2.5056 2.5090 2.6362 2.9665 3.1764 3.1933 3.6130 3.6169 3.8384 3.9372 3.9558 3.9959 4.2072 4.2303 4.3134 4.3372 4.3529 4.4819 4.4895 4.5304 5.3720 5.4730 5.5489 5.5591 5.5743 5.6023 5.7584 5.9633 5.9761 6.0385 6.1723 6.4335 6.4941 6.5048 6.6682 6.7853 6.8588 6.8761 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5771 -13.5203 -7.3117 -6.9947 -6.6909 -5.9565 -5.6810 -4.3646 -3.8213 -3.8169 -3.8118 -3.8080 -3.0975 -3.0258 -3.0208 -3.0159 -2.9002 -2.5941 -2.2137 -2.2123 -2.1935 -2.1930 -2.0836 -2.0306 -2.0303 -2.0258 -2.0237 -2.0186 -1.9963 -1.9820 -1.9801 -1.9544 -1.9536 -1.9158 -1.4974 -1.4743 -1.3504 -1.3247 -1.2897 -1.2892 -1.2835 -1.2612 -1.2612 -1.1696 -1.1687 -1.1652 -1.1122 -0.9781 -0.9733 -0.9712 -0.9681 -0.9439 -0.8952 -0.8943 -0.8831 -0.8160 -0.6665 -0.6580 -0.6554 -0.6407 -0.5412 -0.5263 -0.4559 -0.4545 -0.4508 -0.4487 -0.3587 -0.3550 -0.3480 -0.3448 -0.3419 -0.3380 -0.3357 -0.3304 -0.3271 -0.3230 -0.2723 -0.2683 -0.2640 -0.2265 -0.2071 -0.2063 -0.2060 -0.1931 -0.1344 -0.1341 -0.1340 -0.1327 -0.0085 -0.0068 -0.0038 0.0098 0.0241 0.0264 0.0282 0.0328 0.0339 0.2034 0.2049 0.2323 0.2330 0.2793 0.3014 0.3040 0.3078 0.3649 0.3736 0.3890 0.3899 0.4160 0.4169 0.4197 0.4255 0.4282 0.5044 0.5125 0.5132 0.5163 0.5344 0.5391 0.6232 0.6314 0.6319 0.6398 0.6408 0.6446 0.6458 0.7040 0.7053 0.7170 0.7341 0.8365 0.8401 0.8440 0.8599 0.8612 0.8657 0.8731 0.8855 0.9724 0.9735 1.0601 1.1042 1.1779 1.1954 1.1997 1.2179 1.2199 1.2298 1.2334 1.2408 1.2416 1.2416 1.2426 1.2793 1.2802 1.2843 1.3026 1.3032 1.3224 1.3229 1.3353 1.3685 1.4010 1.4037 1.4054 1.4077 1.4161 1.4172 1.4383 1.4757 1.4796 1.4939 1.5196 1.5222 1.5272 1.5448 1.5477 1.5499 1.5541 1.5858 1.6029 1.6049 1.6062 1.6430 1.6475 1.6488 1.6551 1.6612 1.6821 1.6896 1.6972 1.7006 1.7338 1.7480 1.7490 1.7493 1.7603 1.8076 1.8130 1.8560 1.8597 1.8701 1.8745 1.8917 1.9533 1.9799 1.9844 2.0032 2.0108 2.0116 2.0145 2.0176 2.0192 2.0297 2.0316 2.0486 2.0940 2.0969 2.1011 2.1523 2.1843 2.2201 2.2968 2.3411 2.3439 2.3682 2.3925 2.3948 2.3969 2.4069 2.4162 2.4171 2.4246 2.4262 2.4318 2.4373 2.4503 2.4513 2.4765 2.4770 2.5291 2.5517 2.5525 2.5532 2.5564 2.5579 2.5635 2.6441 2.6707 2.6775 2.6793 2.6997 2.7021 2.7080 2.7110 2.7129 2.7180 2.8473 2.8805 2.8871 2.9151 2.9912 3.0183 3.0910 3.1051 3.1054 3.1352 3.3400 3.5635 3.5721 3.5750 3.6406 3.8009 3.8043 3.8051 3.8207 4.0858 4.0913 4.1032 4.2293 4.3531 5.1559 5.2305 5.2449 5.4711 5.5121 5.5419 5.7657 6.0614 6.5177 6.6300 6.8014 6.8279 6.8707 6.9686 7.0606 7.1091 7.1097 7.1107 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5770 -13.5204 -7.3138 -6.9884 -6.3431 -5.9237 -5.3776 -5.3070 -4.4183 -4.0555 -3.5502 -3.5461 -3.2025 -2.9223 -2.8506 -2.8393 -2.8351 -2.6874 -2.5329 -2.4445 -2.4434 -2.3988 -2.0508 -2.0478 -2.0220 -2.0048 -1.9711 -1.8781 -1.8324 -1.7895 -1.7775 -1.7674 -1.6268 -1.6078 -1.4538 -1.3416 -1.3308 -1.3202 -1.3139 -1.2944 -1.2168 -1.1798 -1.1747 -1.1741 -1.1546 -1.1480 -1.0989 -0.9802 -0.9690 -0.9203 -0.9155 -0.8998 -0.8804 -0.8761 -0.8734 -0.8650 -0.8587 -0.8108 -0.8075 -0.7861 -0.7727 -0.7662 -0.7033 -0.5993 -0.5760 -0.5568 -0.4816 -0.4554 -0.4502 -0.4408 -0.4202 -0.3878 -0.3825 -0.3605 -0.3468 -0.3378 -0.3305 -0.3266 -0.2957 -0.2252 -0.1141 -0.0929 -0.0886 -0.0645 -0.0552 -0.0519 -0.0333 -0.0180 0.0226 0.0323 0.0354 0.0530 0.0689 0.0724 0.0774 0.0791 0.1654 0.1691 0.1979 0.2210 0.3269 0.3385 0.3520 0.3552 0.3610 0.3677 0.3854 0.3884 0.4111 0.4184 0.4209 0.4237 0.4610 0.4842 0.5147 0.5320 0.5357 0.5365 0.5862 0.5966 0.6245 0.6276 0.6320 0.6377 0.6733 0.6879 0.6989 0.7048 0.7108 0.7341 0.8096 0.8331 0.8370 0.8557 0.8578 0.8748 0.8850 0.9106 0.9763 0.9806 0.9830 1.0225 1.0277 1.0368 1.0422 1.0479 1.0677 1.0697 1.0818 1.0887 1.0982 1.1255 1.1380 1.1465 1.1613 1.2304 1.2344 1.2459 1.2494 1.2547 1.2735 1.3000 1.3030 1.3084 1.3155 1.3274 1.3971 1.4010 1.4027 1.4273 1.4407 1.4472 1.4629 1.4681 1.5015 1.5153 1.5439 1.5840 1.5980 1.6021 1.6067 1.6236 1.6466 1.6880 1.6993 1.7009 1.7188 1.7240 1.7387 1.7629 1.7683 1.7956 1.8197 1.8449 1.8513 1.8838 1.8928 1.8940 1.9031 1.9283 1.9512 1.9540 1.9639 1.9927 1.9965 2.0197 2.0208 2.0388 2.0614 2.0685 2.0823 2.0869 2.0906 2.0985 2.1013 2.1051 2.1171 2.1417 2.1842 2.1944 2.2361 2.2380 2.2460 2.2493 2.2616 2.2813 2.2870 2.2922 2.2996 2.3089 2.3164 2.3191 2.3302 2.3375 2.3503 2.3697 2.4018 2.4047 2.4192 2.4407 2.4557 2.4652 2.4658 2.4751 2.4786 2.4858 2.4962 2.5196 2.5232 2.5567 2.5633 2.5667 2.5846 2.6300 2.6817 2.7075 2.7129 2.7536 2.8055 2.8116 2.8236 2.8354 2.8404 2.9376 2.9514 2.9535 3.0056 3.0491 3.1725 3.3418 3.7033 3.7626 3.8570 4.0270 4.0306 4.0539 4.2545 4.4845 4.8693 4.9604 5.0613 5.2525 5.3320 5.3445 5.4116 5.4934 5.5620 5.7796 5.9572 6.2106 6.2977 6.4263 6.7718 6.8715 6.9082 7.0122 7.0737 7.1721 7.3536 7.4087 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5769 -13.5212 -7.3148 -6.9875 -6.0149 -5.8820 -5.0595 -4.9974 -4.9895 -4.1544 -4.1376 -4.0949 -3.7731 -3.3944 -3.0704 -2.9883 -2.6505 -2.4812 -2.3193 -2.2277 -2.2161 -1.8222 -1.8139 -1.8101 -1.8029 -1.7847 -1.7460 -1.7314 -1.7234 -1.6937 -1.6850 -1.6417 -1.6011 -1.5710 -1.3264 -1.3219 -1.3123 -1.2983 -1.2824 -1.2802 -1.2032 -1.1899 -1.1554 -1.1331 -1.1266 -1.1089 -1.0959 -1.0771 -1.0669 -1.0605 -1.0502 -1.0196 -0.9468 -0.9458 -0.9232 -0.9008 -0.8810 -0.8711 -0.8634 -0.7900 -0.7453 -0.7426 -0.7391 -0.6943 -0.6918 -0.6618 -0.6071 -0.5737 -0.5534 -0.5388 -0.4297 -0.4261 -0.4066 -0.3840 -0.3793 -0.3400 -0.3343 -0.3317 -0.2778 -0.2545 -0.2296 -0.1870 -0.1833 -0.1714 -0.1234 -0.1116 -0.0327 -0.0298 0.0218 0.0248 0.0579 0.0585 0.1084 0.1087 0.1825 0.2219 0.2480 0.2532 0.2631 0.2799 0.2937 0.2961 0.3144 0.3162 0.3421 0.3957 0.4081 0.4102 0.4153 0.4331 0.4361 0.4388 0.4422 0.4509 0.4916 0.5005 0.5486 0.6249 0.6380 0.6397 0.6578 0.6637 0.6889 0.7071 0.7121 0.7236 0.7257 0.7272 0.7491 0.7611 0.8120 0.8213 0.8418 0.8506 0.8599 0.8697 0.8795 0.8800 0.8844 0.9056 0.9203 0.9782 1.0041 1.0116 1.0169 1.0228 1.0336 1.0403 1.0503 1.0537 1.0617 1.0858 1.0913 1.1183 1.1420 1.1472 1.1508 1.1723 1.2596 1.2739 1.3065 1.3084 1.3254 1.3397 1.3490 1.3539 1.3569 1.3632 1.3817 1.4017 1.4034 1.4570 1.4630 1.4763 1.4799 1.4943 1.5164 1.5440 1.5510 1.5517 1.5559 1.6117 1.6203 1.6221 1.6244 1.6383 1.6478 1.7200 1.7600 1.7620 1.7651 1.7692 1.7835 1.8073 1.8098 1.8158 1.8273 1.8347 1.8394 1.8612 1.8614 1.9044 1.9318 1.9493 1.9522 1.9821 1.9871 1.9964 2.0236 2.0450 2.0478 2.0518 2.0598 2.0637 2.0836 2.0898 2.0979 2.1084 2.1301 2.1336 2.1552 2.1923 2.1943 2.2155 2.2679 2.2809 2.2979 2.3240 2.3448 2.3703 2.3766 2.3838 2.3947 2.4024 2.4113 2.4249 2.4281 2.4300 2.4327 2.4444 2.4667 2.5117 2.5160 2.5257 2.5320 2.5448 2.5510 2.5557 2.5631 2.5710 2.5732 2.5883 2.5942 2.6065 2.6111 2.6319 2.6388 2.6809 2.6893 2.7039 2.9185 2.9337 3.0443 3.0471 3.0625 3.3487 3.6170 3.6378 4.0649 4.0733 4.1244 4.2469 4.3317 4.3487 4.5096 4.5582 4.5694 4.5784 4.5849 4.7495 4.7538 4.7927 5.4475 5.5699 5.7458 5.7866 5.8063 5.8239 5.8924 6.1374 6.2428 6.2472 6.3079 6.5892 6.6560 6.6920 6.7444 6.7929 7.0382 7.0618 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5770 -13.5212 -7.3128 -6.9902 -6.3420 -5.9081 -5.3792 -5.3110 -4.4234 -4.0598 -3.5477 -3.5452 -3.2186 -2.8997 -2.8500 -2.8383 -2.8356 -2.6995 -2.5275 -2.4443 -2.4426 -2.3926 -2.0513 -2.0467 -2.0222 -2.0054 -1.9812 -1.8776 -1.8302 -1.7901 -1.7742 -1.7646 -1.6269 -1.6083 -1.4514 -1.3422 -1.3318 -1.3216 -1.3149 -1.2978 -1.2172 -1.1802 -1.1761 -1.1743 -1.1510 -1.1502 -1.1000 -0.9795 -0.9708 -0.9211 -0.9141 -0.8998 -0.8808 -0.8760 -0.8734 -0.8652 -0.8573 -0.8103 -0.8075 -0.7872 -0.7724 -0.7696 -0.7064 -0.5995 -0.5774 -0.5516 -0.4806 -0.4573 -0.4498 -0.4421 -0.4226 -0.3867 -0.3830 -0.3623 -0.3421 -0.3377 -0.3312 -0.3253 -0.2964 -0.2252 -0.1131 -0.0931 -0.0889 -0.0629 -0.0558 -0.0523 -0.0349 -0.0176 0.0221 0.0323 0.0355 0.0530 0.0696 0.0712 0.0760 0.0818 0.1652 0.1689 0.1973 0.2224 0.3273 0.3385 0.3523 0.3545 0.3607 0.3689 0.3826 0.3888 0.4122 0.4177 0.4199 0.4234 0.4654 0.4850 0.5131 0.5323 0.5360 0.5376 0.5868 0.5933 0.6248 0.6266 0.6324 0.6372 0.6725 0.6875 0.6983 0.7046 0.7106 0.7321 0.8102 0.8330 0.8366 0.8557 0.8687 0.8745 0.8784 0.9106 0.9764 0.9793 0.9827 1.0154 1.0280 1.0378 1.0404 1.0483 1.0709 1.0717 1.0816 1.0879 1.1004 1.1250 1.1386 1.1495 1.1587 1.2297 1.2385 1.2475 1.2500 1.2544 1.2722 1.2992 1.3011 1.3051 1.3179 1.3277 1.3953 1.4008 1.4035 1.4264 1.4409 1.4470 1.4634 1.4711 1.5005 1.5147 1.5427 1.5840 1.5977 1.6039 1.6068 1.6224 1.6448 1.6794 1.6993 1.7022 1.7193 1.7264 1.7402 1.7627 1.7675 1.7958 1.8198 1.8470 1.8515 1.8788 1.8924 1.8943 1.9042 1.9286 1.9512 1.9557 1.9615 1.9912 1.9980 2.0180 2.0216 2.0355 2.0611 2.0675 2.0819 2.0858 2.0885 2.0972 2.1025 2.1055 2.1247 2.1431 2.1839 2.1945 2.2365 2.2375 2.2469 2.2494 2.2625 2.2796 2.2854 2.2912 2.3012 2.3054 2.3169 2.3238 2.3287 2.3372 2.3500 2.3703 2.4007 2.4061 2.4155 2.4405 2.4562 2.4642 2.4672 2.4755 2.4780 2.4859 2.4959 2.5196 2.5246 2.5576 2.5639 2.5670 2.5852 2.6326 2.6784 2.7084 2.7146 2.7534 2.8049 2.8123 2.8241 2.8349 2.8390 2.9341 2.9515 2.9542 3.0082 3.0532 3.1635 3.3459 3.7087 3.7514 3.8584 4.0050 4.0280 4.0649 4.2402 4.4879 4.8807 4.9458 5.0675 5.2533 5.3254 5.3422 5.3512 5.5147 5.5816 5.7439 5.9544 6.2093 6.2771 6.3987 6.7717 6.8817 6.9366 7.0018 7.1133 7.2391 7.3519 7.3968 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5769 -13.5212 -7.3146 -6.9875 -6.0115 -5.8859 -5.0629 -4.9957 -4.9885 -4.1468 -4.1385 -4.0966 -3.7789 -3.3994 -3.0460 -2.9918 -2.6829 -2.4716 -2.3120 -2.2299 -2.2102 -1.8238 -1.8143 -1.8103 -1.8030 -1.7885 -1.7457 -1.7314 -1.7201 -1.6961 -1.6825 -1.6390 -1.6012 -1.5709 -1.3244 -1.3239 -1.3119 -1.2985 -1.2833 -1.2782 -1.2012 -1.1934 -1.1578 -1.1308 -1.1276 -1.1090 -1.0971 -1.0772 -1.0678 -1.0604 -1.0511 -1.0176 -0.9471 -0.9451 -0.9244 -0.9005 -0.8806 -0.8715 -0.8625 -0.7902 -0.7447 -0.7435 -0.7395 -0.6957 -0.6919 -0.6604 -0.6068 -0.5656 -0.5545 -0.5429 -0.4306 -0.4288 -0.4059 -0.3832 -0.3811 -0.3402 -0.3345 -0.3290 -0.2779 -0.2532 -0.2294 -0.1877 -0.1836 -0.1720 -0.1254 -0.1117 -0.0327 -0.0300 0.0215 0.0250 0.0569 0.0598 0.1085 0.1086 0.1831 0.2217 0.2490 0.2514 0.2634 0.2812 0.2941 0.2961 0.3148 0.3158 0.3414 0.3944 0.4091 0.4113 0.4146 0.4331 0.4358 0.4392 0.4409 0.4524 0.4905 0.5011 0.5476 0.6241 0.6374 0.6407 0.6580 0.6623 0.6925 0.7067 0.7091 0.7235 0.7260 0.7272 0.7536 0.7617 0.8152 0.8211 0.8414 0.8533 0.8596 0.8712 0.8795 0.8799 0.8844 0.9053 0.9149 0.9706 1.0041 1.0123 1.0188 1.0231 1.0312 1.0442 1.0527 1.0532 1.0616 1.0893 1.0977 1.1132 1.1427 1.1473 1.1509 1.1726 1.2560 1.2740 1.3053 1.3095 1.3242 1.3421 1.3495 1.3551 1.3558 1.3623 1.3828 1.4018 1.4035 1.4563 1.4586 1.4772 1.4804 1.4922 1.5185 1.5453 1.5503 1.5516 1.5548 1.6115 1.6194 1.6201 1.6250 1.6381 1.6450 1.7125 1.7613 1.7628 1.7660 1.7670 1.7807 1.8087 1.8127 1.8153 1.8306 1.8334 1.8403 1.8608 1.8635 1.9069 1.9321 1.9477 1.9528 1.9862 1.9922 1.9986 2.0249 2.0417 2.0475 2.0519 2.0574 2.0614 2.0746 2.0957 2.0982 2.1086 2.1254 2.1349 2.1552 2.1920 2.1965 2.2145 2.2703 2.2819 2.2981 2.3222 2.3457 2.3705 2.3775 2.3840 2.3978 2.4010 2.4101 2.4252 2.4281 2.4298 2.4311 2.4441 2.4662 2.5126 2.5172 2.5243 2.5332 2.5439 2.5514 2.5551 2.5635 2.5712 2.5738 2.5877 2.5940 2.6060 2.6121 2.6281 2.6383 2.6807 2.6893 2.7017 2.9184 2.9382 3.0433 3.0467 3.0633 3.3400 3.6179 3.6354 4.0644 4.0739 4.1307 4.2771 4.3355 4.3484 4.5096 4.5596 4.5630 4.5822 4.5858 4.7241 4.7558 4.7685 5.4553 5.6107 5.7686 5.7956 5.8040 5.8241 5.9260 6.1169 6.2391 6.2460 6.2795 6.4963 6.6761 6.6957 6.7388 6.8054 7.0534 7.0636 the Fermi energy is 2.3599 ev ! total energy = -4875.93371383 Ry Harris-Foulkes estimate = -4875.93371383 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70770.95312033 Ry hartree contribution = 35923.12854227 Ry xc contribution = -2022.12742840 Ry ewald contribution = 31996.33536067 Ry Dispersion Correction = -2.25572498 Ry smearing contrib. (-TS) = -0.06134305 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell convergence has been achieved in 81 iterations negative rho (up, down): 6.207E-04 4.892E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00004964 0.00035720 0.00785982 atom 2 type 1 force = -0.00038212 -0.00002460 0.00783036 atom 3 type 1 force = -0.00013396 0.00009347 0.00602425 atom 4 type 1 force = 0.00000725 0.00002022 0.00742402 atom 5 type 1 force = 0.00022232 -0.00010325 -0.01496297 atom 6 type 1 force = 0.00057972 0.00067683 -0.01467371 atom 7 type 1 force = -0.00061665 -0.00138070 0.00030055 atom 8 type 1 force = -0.00098172 0.00044542 -0.00048161 atom 9 type 1 force = -0.00167004 0.00090410 -0.00150214 atom 10 type 1 force = -0.00127789 0.00075937 -0.00136437 atom 11 type 1 force = -0.00016274 0.00000636 0.00007789 atom 12 type 1 force = -0.00113672 0.00267434 -0.00086567 atom 13 type 1 force = 0.00000050 -0.00036808 0.00786175 atom 14 type 1 force = 0.00024803 0.00002112 0.00785320 atom 15 type 1 force = -0.00012711 -0.00011072 0.00615202 atom 16 type 1 force = 0.00003594 0.00004640 0.00619293 atom 17 type 1 force = 0.00016376 0.00001799 -0.01467527 atom 18 type 1 force = -0.00011389 0.00028084 -0.01441719 atom 19 type 1 force = 0.00094212 0.00067727 -0.00009943 atom 20 type 1 force = 0.00036741 0.00042043 0.00062751 atom 21 type 1 force = 0.00090881 0.00170840 -0.00138145 atom 22 type 1 force = -0.00083634 -0.00196815 0.00124540 atom 23 type 1 force = -0.00008490 -0.00057818 0.00064718 atom 24 type 1 force = 0.00030756 0.00111934 -0.00045393 atom 25 type 1 force = 0.00001457 -0.00025170 0.00787899 atom 26 type 1 force = 0.00036957 0.00001551 0.00783360 atom 27 type 1 force = 0.00012335 0.00007720 0.00616123 atom 28 type 1 force = 0.00006062 0.00000953 0.00618030 atom 29 type 1 force = 0.00082682 0.00069831 -0.01431112 atom 30 type 1 force = 0.00052449 0.00022594 -0.01471722 atom 31 type 1 force = -0.00099788 -0.00153357 0.00101071 atom 32 type 1 force = -0.00004147 -0.00048099 0.00073660 atom 33 type 1 force = 0.00005828 -0.00006380 -0.00007857 atom 34 type 1 force = -0.00024688 -0.00061069 0.00052652 atom 35 type 1 force = -0.00051034 -0.00048490 0.00156738 atom 36 type 1 force = -0.00043323 -0.00199343 -0.00015737 atom 37 type 1 force = 0.00000882 0.00027772 0.00783363 atom 38 type 1 force = -0.00028624 0.00002110 0.00786995 atom 39 type 1 force = 0.00010150 -0.00009049 0.00619788 atom 40 type 1 force = 0.00001215 0.00004565 0.00619242 atom 41 type 1 force = 0.00005440 0.00056742 -0.01449932 atom 42 type 1 force = 0.00016174 0.00052717 -0.01481834 atom 43 type 1 force = -0.00030483 -0.00018069 -0.00030200 atom 44 type 1 force = 0.00109282 -0.00132790 -0.00064910 atom 45 type 1 force = -0.00084057 -0.00086901 0.00035336 atom 46 type 1 force = 0.00117041 0.00032222 0.00157574 atom 47 type 1 force = -0.00153773 0.00182335 -0.00067742 atom 48 type 1 force = -0.00024762 0.00094610 0.00150991 atom 49 type 2 force = -0.00218644 0.00085849 -0.00153303 atom 50 type 2 force = 0.00606663 0.00250117 -0.00089497 atom 51 type 3 force = 0.00150558 0.00196932 0.00141498 atom 52 type 3 force = 0.00231178 -0.00287479 -0.00112297 atom 53 type 3 force = 0.00003489 -0.00378251 0.00499521 atom 54 type 3 force = -0.00317414 -0.00203715 -0.00129614 Total force = 0.014161 Total SCF correction = 0.000026 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.207E-04 4.892E-04 total stress (Ry/bohr**3) (kbar) P= -27.31 -0.00024713 0.00000039 0.00000153 -36.35 0.06 0.22 0.00000039 -0.00024719 -0.00000291 0.06 -36.36 -0.43 0.00000153 -0.00000291 -0.00006264 0.22 -0.43 -9.21 number of scf cycles = 66 number of bfgs steps = 65 energy old = -4875.9334516252 Ry energy new = -4875.9337138327 Ry CASE: energy _new < energy _old new trust radius = 0.1317614428 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.768143934 3.522695615 5.206114344 Ni 3.520291541 1.761766576 5.208611191 Ni 3.525233534 3.502363657 6.934234258 Ni 1.780438851 1.767029128 6.931484924 Ni 1.745445093 3.559900877 8.567206060 Ni 3.530691023 1.748842538 8.717720157 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.762780613 7.042673162 5.203038100 Ni 3.517716347 5.277173121 5.200519500 Ni 3.519220380 7.047057003 6.930130362 Ni 1.771688731 5.289707389 6.895164469 Ni 1.728639669 7.024316763 8.572838757 Ni 3.520713446 5.285089484 8.598459248 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.276697170 3.523616220 5.202466229 Ni 7.038439315 1.766540385 5.200534314 Ni 7.033895542 3.521950471 6.900507722 Ni 5.254088855 1.764897302 6.922047257 Ni 5.296094633 3.539464603 8.581013405 Ni 7.027443396 1.775405290 8.576933683 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.271204006 7.043198247 5.204010664 Ni 7.031168159 5.284844890 5.202847167 Ni 7.034576602 7.050443249 6.894692284 Ni 5.264794233 5.277475395 6.900233018 Ni 5.307150046 7.017121630 8.583319817 Ni 7.032424159 5.277881496 8.573343335 N 3.365482255 1.589777562 10.722830870 N 2.239505721 2.305688350 11.314342156 H 4.229322269 1.967941352 11.123314410 H 3.325923458 0.578057211 10.916472488 H 1.980777957 1.856754197 12.200284276 H 1.458826485 2.148618142 10.656749797 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001031 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001030 negative rho (up, down): 6.283E-04 5.000E-04 total cpu time spent up to now is 8503.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 6.493E-04 5.026E-04 total cpu time spent up to now is 8524.2 secs total energy = -4875.93361346 Ry Harris-Foulkes estimate = -4875.93400966 Ry estimated scf accuracy < 0.00300074 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 4.1 negative rho (up, down): 6.666E-04 5.243E-04 total cpu time spent up to now is 8536.0 secs total energy = -4875.93021218 Ry Harris-Foulkes estimate = -4875.93721776 Ry estimated scf accuracy < 0.61735014 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 4.1 negative rho (up, down): 7.049E-04 5.650E-04 total cpu time spent up to now is 8548.9 secs total energy = -4875.93286433 Ry Harris-Foulkes estimate = -4875.93470812 Ry estimated scf accuracy < 0.12945768 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 1.0 negative rho (up, down): 7.339E-04 5.954E-04 total cpu time spent up to now is 8556.0 secs total energy = -4875.93358139 Ry Harris-Foulkes estimate = -4875.93407708 Ry estimated scf accuracy < 0.01653518 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 1.0 negative rho (up, down): 6.553E-04 5.156E-04 total cpu time spent up to now is 8563.3 secs total energy = -4875.93376628 Ry Harris-Foulkes estimate = -4875.93396341 Ry estimated scf accuracy < 0.00399509 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 2.0 negative rho (up, down): 6.255E-04 4.910E-04 total cpu time spent up to now is 8571.1 secs total energy = -4875.93365890 Ry Harris-Foulkes estimate = -4875.93418415 Ry estimated scf accuracy < 0.00906489 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 2.0 negative rho (up, down): 6.238E-04 4.894E-04 total cpu time spent up to now is 8578.9 secs total energy = -4875.93391064 Ry Harris-Foulkes estimate = -4875.93400718 Ry estimated scf accuracy < 0.00150531 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.894E-04 total cpu time spent up to now is 8586.0 secs total energy = -4875.93396930 Ry Harris-Foulkes estimate = -4875.93398578 Ry estimated scf accuracy < 0.00032704 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.62E-08, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.897E-04 total cpu time spent up to now is 8593.2 secs total energy = -4875.93396734 Ry Harris-Foulkes estimate = -4875.93400637 Ry estimated scf accuracy < 0.00070128 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.62E-08, avg # of iterations = 1.0 negative rho (up, down): 6.212E-04 4.883E-04 total cpu time spent up to now is 8600.2 secs total energy = -4875.93398280 Ry Harris-Foulkes estimate = -4875.93399690 Ry estimated scf accuracy < 0.00020453 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.898E-04 total cpu time spent up to now is 8607.3 secs total energy = -4875.93399137 Ry Harris-Foulkes estimate = -4875.93399619 Ry estimated scf accuracy < 0.00011247 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.0 negative rho (up, down): 6.208E-04 4.900E-04 total cpu time spent up to now is 8615.1 secs total energy = -4875.93399038 Ry Harris-Foulkes estimate = -4875.93400026 Ry estimated scf accuracy < 0.00019178 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.202E-04 4.891E-04 total cpu time spent up to now is 8622.3 secs total energy = -4875.93399103 Ry Harris-Foulkes estimate = -4875.93400004 Ry estimated scf accuracy < 0.00067214 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.199E-04 4.886E-04 total cpu time spent up to now is 8629.5 secs total energy = -4875.93399128 Ry Harris-Foulkes estimate = -4875.93400110 Ry estimated scf accuracy < 0.00069803 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.198E-04 4.888E-04 total cpu time spent up to now is 8636.5 secs total energy = -4875.93399127 Ry Harris-Foulkes estimate = -4875.93400317 Ry estimated scf accuracy < 0.00047087 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.197E-04 4.883E-04 total cpu time spent up to now is 8643.6 secs total energy = -4875.93399498 Ry Harris-Foulkes estimate = -4875.93399934 Ry estimated scf accuracy < 0.00007206 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 1.0 negative rho (up, down): 6.196E-04 4.887E-04 total cpu time spent up to now is 8650.6 secs total energy = -4875.93399501 Ry Harris-Foulkes estimate = -4875.93400011 Ry estimated scf accuracy < 0.00012240 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 1.0 negative rho (up, down): 6.195E-04 4.886E-04 total cpu time spent up to now is 8657.8 secs total energy = -4875.93399740 Ry Harris-Foulkes estimate = -4875.93399803 Ry estimated scf accuracy < 0.00000801 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.195E-04 4.885E-04 total cpu time spent up to now is 8664.9 secs total energy = -4875.93399741 Ry Harris-Foulkes estimate = -4875.93399808 Ry estimated scf accuracy < 0.00000925 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.887E-04 total cpu time spent up to now is 8672.0 secs total energy = -4875.93399727 Ry Harris-Foulkes estimate = -4875.93399843 Ry estimated scf accuracy < 0.00002241 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8679.1 secs total energy = -4875.93399771 Ry Harris-Foulkes estimate = -4875.93399806 Ry estimated scf accuracy < 0.00000403 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8686.4 secs total energy = -4875.93399777 Ry Harris-Foulkes estimate = -4875.93399800 Ry estimated scf accuracy < 0.00000355 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8693.6 secs total energy = -4875.93399768 Ry Harris-Foulkes estimate = -4875.93399805 Ry estimated scf accuracy < 0.00002012 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8700.7 secs total energy = -4875.93399751 Ry Harris-Foulkes estimate = -4875.93399832 Ry estimated scf accuracy < 0.00007531 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8707.8 secs total energy = -4875.93399769 Ry Harris-Foulkes estimate = -4875.93399816 Ry estimated scf accuracy < 0.00001817 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8715.0 secs total energy = -4875.93399785 Ry Harris-Foulkes estimate = -4875.93399803 Ry estimated scf accuracy < 0.00000430 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8722.1 secs total energy = -4875.93399786 Ry Harris-Foulkes estimate = -4875.93399802 Ry estimated scf accuracy < 0.00000261 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.28E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8729.2 secs total energy = -4875.93399793 Ry Harris-Foulkes estimate = -4875.93399796 Ry estimated scf accuracy < 0.00000075 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8736.3 secs total energy = -4875.93399793 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000113 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8743.4 secs total energy = -4875.93399793 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000079 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8750.6 secs total energy = -4875.93399795 Ry Harris-Foulkes estimate = -4875.93399797 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8757.7 secs total energy = -4875.93399795 Ry Harris-Foulkes estimate = -4875.93399797 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8765.0 secs total energy = -4875.93399795 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000188 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8772.1 secs total energy = -4875.93399794 Ry Harris-Foulkes estimate = -4875.93399800 Ry estimated scf accuracy < 0.00000604 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8779.3 secs total energy = -4875.93399795 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 0.00000136 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8786.5 secs total energy = -4875.93399797 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8793.6 secs total energy = -4875.93399796 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8800.7 secs total energy = -4875.93399796 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8807.8 secs total energy = -4875.93399797 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8814.9 secs total energy = -4875.93399797 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8822.0 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8829.1 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8836.3 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8843.3 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8850.4 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8857.5 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.53E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8864.7 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8871.8 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8879.0 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8886.1 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8893.2 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8900.3 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8907.5 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8914.7 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8921.8 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8928.9 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8935.9 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399798 Ry estimated scf accuracy < 6.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8943.1 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 6.8E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8950.1 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 5.9E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.20E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8957.4 secs total energy = -4875.93399798 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8964.6 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 7.3E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8971.8 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8978.9 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8986.1 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 8993.2 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9000.3 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 8.8E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9007.3 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9014.4 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9021.5 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9028.7 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9035.8 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.09E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9042.9 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9050.1 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9057.1 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9064.2 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9071.4 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9078.5 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9085.5 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 7.0E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9093.7 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 9.2E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9101.0 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9108.0 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 8.8E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9115.3 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 5.1E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9122.4 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 84 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9129.5 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 85 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9136.6 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 9.9E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 86 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9143.7 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 87 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9150.8 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 88 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9157.9 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 2.7E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 89 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9165.0 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 2.9E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 90 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9172.1 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 8.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 91 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9179.4 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 4.3E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 92 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9186.5 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 3.6E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 93 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9193.7 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 94 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9200.9 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 9.3E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 95 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9207.9 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 8.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 96 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9214.9 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 9.1E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 97 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 total cpu time spent up to now is 9221.9 secs total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 3.3E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 98 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.194E-04 4.884E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7297 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 3 charge: 7.6808 magn: 0.6618 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6644 constr: 0.0000 atom: 5 charge: 7.6879 magn: 0.6256 constr: 0.0000 atom: 6 charge: 7.6878 magn: 0.6292 constr: 0.0000 atom: 7 charge: 7.6936 magn: 0.6185 constr: 0.0000 atom: 8 charge: 7.6938 magn: 0.6316 constr: 0.0000 atom: 9 charge: 7.6881 magn: 0.6463 constr: 0.0000 atom: 10 charge: 7.6879 magn: 0.6520 constr: 0.0000 atom: 11 charge: 7.6792 magn: 0.7105 constr: 0.0000 atom: 12 charge: 7.6585 magn: 0.5959 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7314 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6614 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6544 constr: 0.0000 atom: 17 charge: 7.6878 magn: 0.6277 constr: 0.0000 atom: 18 charge: 7.6879 magn: 0.6177 constr: 0.0000 atom: 19 charge: 7.6937 magn: 0.6180 constr: 0.0000 atom: 20 charge: 7.6939 magn: 0.6319 constr: 0.0000 atom: 21 charge: 7.6876 magn: 0.6523 constr: 0.0000 atom: 22 charge: 7.6910 magn: 0.6455 constr: 0.0000 atom: 23 charge: 7.6719 magn: 0.7047 constr: 0.0000 atom: 24 charge: 7.6791 magn: 0.7036 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7324 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7304 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6616 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6556 constr: 0.0000 atom: 29 charge: 7.6877 magn: 0.6188 constr: 0.0000 atom: 30 charge: 7.6877 magn: 0.6312 constr: 0.0000 atom: 31 charge: 7.6946 magn: 0.6190 constr: 0.0000 atom: 32 charge: 7.6929 magn: 0.6317 constr: 0.0000 atom: 33 charge: 7.6918 magn: 0.6442 constr: 0.0000 atom: 34 charge: 7.6895 magn: 0.6389 constr: 0.0000 atom: 35 charge: 7.6807 magn: 0.7141 constr: 0.0000 atom: 36 charge: 7.6720 magn: 0.6848 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7329 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6606 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6537 constr: 0.0000 atom: 41 charge: 7.6879 magn: 0.6203 constr: 0.0000 atom: 42 charge: 7.6880 magn: 0.6198 constr: 0.0000 atom: 43 charge: 7.6942 magn: 0.6189 constr: 0.0000 atom: 44 charge: 7.6936 magn: 0.6326 constr: 0.0000 atom: 45 charge: 7.6910 magn: 0.6444 constr: 0.0000 atom: 46 charge: 7.6919 magn: 0.6449 constr: 0.0000 atom: 47 charge: 7.6761 magn: 0.7141 constr: 0.0000 atom: 48 charge: 7.6744 magn: 0.7184 constr: 0.0000 atom: 49 charge: 0.8977 magn: 0.0039 constr: 0.0000 atom: 50 charge: 0.7675 magn: -0.0005 constr: 0.0000 atom: 51 charge: 0.1179 magn: -0.0003 constr: 0.0000 atom: 52 charge: 0.5485 magn: 0.0006 constr: 0.0000 atom: 53 charge: 0.1193 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.5762 magn: -0.0007 constr: 0.0000 total cpu time spent up to now is 9229.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5592 -13.5017 -7.3067 -6.9791 -6.6515 -5.9269 -5.6432 -4.3407 -3.8252 -3.8191 -3.8135 -3.8091 -3.1336 -3.0570 -3.0513 -3.0459 -2.9567 -2.6956 -2.5620 -2.5548 -2.5491 -2.5482 -2.3717 -2.3445 -2.3429 -2.2889 -2.2881 -2.2710 -2.2314 -2.2312 -2.1493 -2.1469 -2.1419 -2.0682 -1.8950 -1.8822 -1.8802 -1.8439 -1.8433 -1.6648 -1.6117 -1.6048 -1.6045 -1.5399 -1.4965 -1.4938 -1.4909 -1.4697 -1.4686 -1.4553 -1.3527 -1.3478 -1.3447 -1.3387 -1.3185 -1.3116 -1.1467 -1.0570 -1.0543 -1.0525 -1.0480 -1.0474 -1.0451 -1.0365 -1.0334 -0.9118 -0.9085 -0.9074 -0.9025 -0.9023 -0.8985 -0.8860 -0.8840 -0.8791 -0.8721 -0.8264 -0.8229 -0.8219 -0.8158 -0.7987 -0.7970 -0.7960 -0.7699 -0.6947 -0.6944 -0.6933 -0.6905 -0.6180 -0.6081 -0.5252 -0.5219 -0.5185 -0.4948 -0.4666 -0.4645 -0.4612 -0.4573 -0.3257 -0.3235 -0.3220 -0.3195 -0.2991 -0.2720 -0.2691 -0.2514 -0.2429 -0.1848 -0.1693 -0.1690 -0.1668 -0.1634 -0.1609 -0.1544 -0.1537 -0.1060 -0.1009 -0.1006 -0.0874 -0.0547 -0.0514 -0.0489 -0.0375 -0.0331 0.0477 0.0545 0.0633 0.0669 0.0738 0.0783 0.0974 0.1152 0.2117 0.2138 0.2154 0.2404 0.2545 0.2552 0.4074 0.4104 0.4141 0.4301 0.4403 0.4908 0.5173 0.5180 0.5181 0.5182 0.5379 0.5416 0.5695 0.5782 0.5807 0.5886 0.5990 0.6055 0.6072 0.6237 0.6303 0.6851 0.6862 0.7118 0.7373 0.7388 0.7455 0.7747 0.7931 0.7954 0.7967 0.8064 0.8263 0.8323 0.8339 0.8349 0.8354 0.8644 0.8691 0.8991 0.9022 0.9105 0.9231 0.9246 0.9285 0.9359 0.9387 0.9886 1.0086 1.0099 1.0118 1.0281 1.0360 1.0376 1.0478 1.0613 1.0902 1.0922 1.0927 1.1001 1.1558 1.1880 1.2017 1.2079 1.2440 1.2457 1.2600 1.2614 1.2662 1.2682 1.2704 1.2728 1.2768 1.2831 1.3671 1.4196 1.4247 1.4263 1.4416 1.4621 1.4631 1.4674 1.4889 1.5273 1.5386 1.5760 1.5770 1.6043 1.6114 1.6131 1.6140 1.6239 1.6304 1.6314 1.6668 1.6681 1.6912 1.6994 1.7034 1.7576 1.7623 1.7674 1.7805 1.7819 1.7837 1.7894 1.7942 1.7976 1.7992 1.8161 1.8887 1.8911 1.8931 1.8939 1.9089 1.9104 1.9138 1.9168 1.9343 1.9379 1.9944 2.1715 2.1733 2.5120 2.5191 2.5239 2.5612 2.5659 2.5730 2.5818 2.6784 3.1398 3.1509 3.1529 3.1619 3.2575 3.2953 3.3048 3.3267 3.3313 3.6480 3.6539 3.6651 3.8603 4.3243 5.1365 5.1947 5.2072 5.2294 5.2718 5.2863 5.5419 6.0721 6.4915 6.5607 6.7077 6.7375 6.7736 6.8698 6.9042 6.9044 6.9297 7.0810 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5592 -13.5018 -7.3085 -6.9735 -6.3041 -5.8957 -5.3405 -5.2731 -4.3939 -4.0381 -3.5688 -3.5639 -3.2180 -2.9940 -2.9432 -2.9305 -2.9150 -2.7733 -2.6721 -2.6638 -2.6210 -2.5800 -2.3795 -2.3649 -2.3267 -2.2397 -2.2099 -2.1640 -2.1593 -2.0464 -2.0313 -2.0219 -2.0065 -1.9677 -1.8272 -1.7797 -1.7663 -1.7401 -1.7316 -1.6989 -1.6844 -1.6772 -1.6648 -1.5725 -1.5430 -1.4792 -1.4526 -1.4477 -1.4440 -1.4398 -1.4264 -1.4113 -1.3871 -1.3452 -1.3414 -1.3288 -1.3043 -1.2913 -1.2640 -1.2496 -1.2465 -1.2335 -1.1812 -1.1680 -1.1553 -1.0808 -1.0013 -0.9943 -0.9252 -0.9195 -0.8806 -0.8721 -0.8698 -0.8659 -0.8562 -0.8554 -0.8522 -0.8414 -0.7981 -0.6911 -0.6886 -0.6426 -0.6369 -0.6063 -0.5868 -0.5807 -0.5613 -0.5508 -0.5010 -0.4895 -0.4669 -0.4646 -0.4633 -0.4559 -0.4395 -0.4291 -0.4112 -0.3969 -0.3568 -0.3269 -0.3195 -0.2523 -0.2153 -0.2130 -0.1910 -0.1899 -0.1832 -0.1728 -0.1577 -0.1566 -0.1551 -0.1426 -0.1095 -0.0964 -0.0620 -0.0470 -0.0383 -0.0160 -0.0103 0.0217 0.0237 0.0414 0.0497 0.0525 0.0552 0.0614 0.0924 0.1052 0.1534 0.1649 0.1771 0.1812 0.1892 0.2014 0.2141 0.2161 0.2432 0.2472 0.2613 0.3518 0.3618 0.3821 0.3900 0.4040 0.4081 0.4175 0.4234 0.4281 0.4306 0.4520 0.4618 0.4638 0.4946 0.4986 0.5626 0.6182 0.6253 0.6383 0.6471 0.6527 0.6625 0.6656 0.6747 0.6771 0.6803 0.6900 0.7036 0.7271 0.8093 0.8222 0.8267 0.8277 0.8689 0.8753 0.8805 0.8900 0.9466 0.9517 0.9547 0.9688 0.9846 1.0015 1.0267 1.0442 1.0501 1.0727 1.0737 1.0880 1.1387 1.1503 1.1695 1.1775 1.1837 1.1971 1.2095 1.2112 1.2221 1.2343 1.2405 1.2493 1.2635 1.2779 1.3009 1.3072 1.3118 1.3209 1.3235 1.3307 1.3445 1.4016 1.4086 1.4204 1.4240 1.4325 1.4376 1.4426 1.4478 1.4766 1.4954 1.4974 1.5248 1.5271 1.5326 1.5351 1.5736 1.5936 1.5984 1.6040 1.6065 1.6096 1.6264 1.6302 1.6345 1.6442 1.6522 1.6567 1.6697 1.6866 1.6919 1.7088 1.7125 1.7181 1.7209 1.7256 1.7284 1.7523 1.7528 1.7900 1.7920 1.7990 1.8018 1.8131 1.8349 1.8913 1.9116 1.9178 1.9456 1.9488 2.0122 2.1876 2.1941 2.2343 2.2411 2.3904 2.3965 2.4381 2.4757 2.4806 2.6625 2.8692 3.4232 3.4731 3.6335 3.6590 3.6756 3.7724 3.9802 4.1044 4.6466 4.7233 4.9747 4.9944 5.0008 5.0383 5.2369 5.2833 5.4068 5.6101 5.7622 6.0867 6.2597 6.4253 6.5723 6.7994 6.8527 6.9239 6.9878 7.0484 7.2347 7.2700 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5591 -13.5027 -7.3095 -6.9726 -5.9798 -5.8524 -5.0275 -4.9697 -4.9615 -4.1467 -4.1295 -4.0951 -3.7700 -3.4546 -3.1250 -3.0483 -2.7818 -2.6344 -2.4573 -2.4077 -2.3947 -2.1644 -2.1415 -2.1407 -2.1321 -2.0836 -2.0503 -2.0275 -2.0011 -1.9901 -1.9633 -1.9506 -1.9130 -1.8734 -1.7450 -1.7398 -1.7217 -1.7108 -1.6775 -1.6753 -1.6617 -1.6020 -1.5902 -1.5808 -1.5693 -1.5646 -1.5466 -1.5316 -1.5009 -1.4992 -1.4832 -1.4724 -1.4402 -1.4346 -1.4321 -1.4261 -1.3875 -1.3648 -1.3581 -1.3308 -1.2797 -1.2783 -1.1415 -1.1409 -1.1193 -1.1103 -1.0831 -1.0207 -1.0139 -0.9802 -0.9648 -0.9588 -0.9181 -0.8948 -0.8931 -0.8628 -0.8301 -0.8224 -0.7015 -0.6867 -0.6747 -0.6705 -0.6693 -0.6650 -0.6471 -0.5997 -0.5862 -0.5711 -0.5682 -0.5600 -0.5091 -0.4949 -0.4768 -0.4761 -0.3772 -0.3493 -0.3468 -0.2924 -0.2692 -0.2661 -0.2460 -0.2179 -0.2096 -0.2002 -0.1809 -0.1747 -0.1662 -0.1527 -0.1376 -0.1142 -0.1098 -0.1046 -0.1002 -0.0981 -0.0158 -0.0112 -0.0065 0.0110 0.0217 0.0370 0.0419 0.0462 0.0590 0.0710 0.0738 0.0980 0.0999 0.1080 0.1187 0.1358 0.1650 0.1731 0.1760 0.1869 0.1995 0.2181 0.2288 0.2345 0.2464 0.2616 0.3130 0.3578 0.3620 0.3678 0.3881 0.4021 0.4046 0.4376 0.4484 0.4599 0.4717 0.4745 0.4748 0.4767 0.4821 0.5086 0.5152 0.5673 0.6148 0.6295 0.6698 0.6786 0.6809 0.6932 0.7032 0.7144 0.7188 0.7217 0.7293 0.7341 0.7373 0.7744 0.8009 0.8209 0.8357 0.8504 0.8827 0.8956 0.8985 0.9001 0.9088 0.9792 0.9881 0.9909 1.0007 1.0067 1.0390 1.0664 1.0754 1.0795 1.1188 1.1271 1.1292 1.1347 1.1417 1.1454 1.1503 1.1527 1.1784 1.1966 1.1986 1.2415 1.2481 1.3031 1.3054 1.3142 1.3199 1.3246 1.3257 1.3583 1.3696 1.3788 1.3809 1.3835 1.4000 1.4115 1.4199 1.4311 1.4447 1.4488 1.4863 1.5118 1.5368 1.5498 1.5635 1.5675 1.6133 1.6347 1.6363 1.6514 1.6618 1.6711 1.6733 1.6759 1.6954 1.7029 1.7041 1.7097 1.7161 1.7239 1.7381 1.7614 1.7722 1.7776 1.7849 1.7892 1.7935 1.7947 1.8023 1.8102 1.8127 1.8177 1.8238 1.8282 1.8321 1.8599 1.8955 1.9040 1.9067 1.9660 2.3911 2.4630 2.4978 2.4994 2.6253 2.9696 3.1671 3.1874 3.6038 3.6071 3.8247 3.9279 3.9460 3.9587 4.1974 4.2294 4.3044 4.3286 4.3341 4.4769 4.4796 4.5768 5.3565 5.4320 5.5408 5.5522 5.5668 5.6035 5.6916 5.9647 5.9688 6.0586 6.2042 6.4540 6.4819 6.5611 6.6407 6.7671 6.8490 6.8588 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5591 -13.5027 -7.3076 -6.9750 -6.3029 -5.8805 -5.3423 -5.2769 -4.3992 -4.0423 -3.5666 -3.5628 -3.2342 -2.9750 -2.9429 -2.9272 -2.9153 -2.7819 -2.6715 -2.6639 -2.6232 -2.5666 -2.3796 -2.3647 -2.3235 -2.2399 -2.2161 -2.1662 -2.1608 -2.0467 -2.0319 -2.0224 -2.0058 -1.9611 -1.8241 -1.7800 -1.7656 -1.7407 -1.7318 -1.6994 -1.6901 -1.6778 -1.6656 -1.5714 -1.5474 -1.4810 -1.4533 -1.4477 -1.4430 -1.4400 -1.4228 -1.4122 -1.3871 -1.3460 -1.3415 -1.3303 -1.3033 -1.2911 -1.2644 -1.2512 -1.2451 -1.2359 -1.1830 -1.1681 -1.1562 -1.0806 -1.0015 -0.9934 -0.9251 -0.9211 -0.8801 -0.8727 -0.8685 -0.8672 -0.8580 -0.8541 -0.8502 -0.8430 -0.7986 -0.6930 -0.6884 -0.6427 -0.6355 -0.6063 -0.5867 -0.5754 -0.5613 -0.5466 -0.5004 -0.4927 -0.4669 -0.4641 -0.4622 -0.4554 -0.4372 -0.4316 -0.4124 -0.3983 -0.3564 -0.3254 -0.3188 -0.2516 -0.2163 -0.2142 -0.1924 -0.1895 -0.1850 -0.1728 -0.1580 -0.1571 -0.1548 -0.1440 -0.1043 -0.0980 -0.0646 -0.0469 -0.0366 -0.0161 -0.0108 0.0208 0.0246 0.0414 0.0492 0.0513 0.0551 0.0602 0.0932 0.1026 0.1507 0.1663 0.1769 0.1811 0.1924 0.2021 0.2129 0.2162 0.2441 0.2492 0.2612 0.3498 0.3603 0.3810 0.3908 0.4050 0.4085 0.4148 0.4203 0.4299 0.4328 0.4503 0.4627 0.4640 0.4967 0.5006 0.5602 0.6198 0.6297 0.6395 0.6472 0.6493 0.6641 0.6664 0.6757 0.6768 0.6788 0.6901 0.7026 0.7247 0.8086 0.8209 0.8268 0.8289 0.8669 0.8722 0.8800 0.8972 0.9446 0.9517 0.9536 0.9688 0.9864 1.0009 1.0274 1.0463 1.0488 1.0664 1.0778 1.0899 1.1376 1.1504 1.1696 1.1783 1.1841 1.1961 1.2107 1.2128 1.2223 1.2338 1.2403 1.2486 1.2583 1.2780 1.2994 1.3078 1.3116 1.3194 1.3234 1.3326 1.3443 1.4007 1.4081 1.4173 1.4244 1.4324 1.4377 1.4426 1.4472 1.4739 1.4977 1.5024 1.5254 1.5261 1.5327 1.5356 1.5737 1.5937 1.5981 1.6039 1.6070 1.6104 1.6236 1.6281 1.6346 1.6449 1.6529 1.6579 1.6688 1.6847 1.6933 1.7076 1.7115 1.7176 1.7211 1.7250 1.7283 1.7495 1.7528 1.7900 1.7949 1.7990 1.8014 1.8139 1.8365 1.8893 1.9134 1.9199 1.9468 1.9501 2.0125 2.1873 2.1956 2.2346 2.2399 2.3872 2.3995 2.4301 2.4755 2.4893 2.6556 2.8730 3.4312 3.4604 3.6344 3.6509 3.6758 3.7627 3.9672 4.1081 4.6579 4.7093 4.9797 4.9931 5.0007 5.0371 5.1710 5.3072 5.4043 5.6038 5.7602 6.0852 6.2066 6.4033 6.5712 6.8242 6.8795 6.9228 6.9842 7.1064 7.2450 7.2725 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5591 -13.5026 -7.3093 -6.9726 -5.9762 -5.8565 -5.0308 -4.9680 -4.9606 -4.1394 -4.1304 -4.0967 -3.7755 -3.4589 -3.1030 -3.0515 -2.8075 -2.6285 -2.4537 -2.4101 -2.3885 -2.1648 -2.1419 -2.1405 -2.1316 -2.0803 -2.0517 -2.0299 -2.0006 -1.9893 -1.9662 -1.9467 -1.9129 -1.8732 -1.7448 -1.7401 -1.7189 -1.7133 -1.6769 -1.6754 -1.6616 -1.6024 -1.5879 -1.5850 -1.5672 -1.5658 -1.5468 -1.5334 -1.5000 -1.4980 -1.4832 -1.4729 -1.4416 -1.4349 -1.4322 -1.4258 -1.3867 -1.3659 -1.3573 -1.3307 -1.2819 -1.2764 -1.1435 -1.1385 -1.1189 -1.1095 -1.0832 -1.0208 -1.0136 -0.9804 -0.9682 -0.9582 -0.9136 -0.8944 -0.8930 -0.8628 -0.8318 -0.8222 -0.7008 -0.6925 -0.6759 -0.6697 -0.6671 -0.6652 -0.6479 -0.6011 -0.5861 -0.5726 -0.5673 -0.5601 -0.5030 -0.4957 -0.4766 -0.4760 -0.3796 -0.3496 -0.3465 -0.2926 -0.2710 -0.2639 -0.2452 -0.2179 -0.2106 -0.1989 -0.1802 -0.1760 -0.1661 -0.1539 -0.1372 -0.1143 -0.1089 -0.1058 -0.0995 -0.0976 -0.0156 -0.0126 -0.0060 0.0106 0.0203 0.0367 0.0453 0.0463 0.0590 0.0700 0.0731 0.0970 0.1001 0.1090 0.1202 0.1352 0.1654 0.1730 0.1754 0.1884 0.1991 0.2197 0.2297 0.2340 0.2465 0.2630 0.3131 0.3565 0.3618 0.3686 0.3890 0.4027 0.4041 0.4396 0.4519 0.4594 0.4702 0.4737 0.4748 0.4767 0.4848 0.5076 0.5110 0.5643 0.6116 0.6285 0.6685 0.6778 0.6825 0.6924 0.7056 0.7152 0.7182 0.7239 0.7305 0.7333 0.7399 0.7761 0.8019 0.8210 0.8358 0.8475 0.8857 0.8954 0.8975 0.8998 0.9091 0.9804 0.9862 0.9908 0.9995 1.0064 1.0377 1.0667 1.0749 1.0791 1.1156 1.1248 1.1297 1.1356 1.1409 1.1476 1.1514 1.1526 1.1782 1.1928 1.1981 1.2424 1.2482 1.3048 1.3055 1.3159 1.3211 1.3239 1.3300 1.3582 1.3756 1.3798 1.3806 1.3831 1.3936 1.4117 1.4201 1.4303 1.4396 1.4484 1.4865 1.5103 1.5382 1.5497 1.5656 1.5682 1.6131 1.6338 1.6366 1.6486 1.6611 1.6710 1.6734 1.6766 1.6972 1.7027 1.7043 1.7101 1.7150 1.7230 1.7371 1.7610 1.7729 1.7777 1.7863 1.7892 1.7936 1.7940 1.8023 1.8099 1.8130 1.8175 1.8245 1.8278 1.8331 1.8597 1.8954 1.9022 1.9067 1.9638 2.3889 2.4663 2.4966 2.5000 2.6281 2.9586 3.1675 3.1851 3.6043 3.6074 3.8311 3.9287 3.9471 3.9878 4.1981 4.2223 4.3055 4.3289 4.3451 4.4725 4.4798 4.5251 5.3765 5.4685 5.5403 5.5514 5.5673 5.5952 5.7543 5.9547 5.9665 6.0369 6.1703 6.4340 6.4871 6.4998 6.6743 6.7912 6.8499 6.8708 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5503 -13.4988 -7.3035 -6.9754 -6.7004 -5.9383 -5.6817 -4.3732 -3.8316 -3.8280 -3.8223 -3.8181 -3.1001 -3.0359 -3.0301 -3.0249 -2.9065 -2.5830 -2.2243 -2.2228 -2.2042 -2.2037 -2.0940 -2.0415 -2.0411 -2.0361 -2.0340 -2.0279 -2.0056 -1.9924 -1.9906 -1.9634 -1.9627 -1.9239 -1.5076 -1.4833 -1.3617 -1.3355 -1.3006 -1.2996 -1.2937 -1.2699 -1.2699 -1.1798 -1.1784 -1.1746 -1.1213 -0.9890 -0.9828 -0.9807 -0.9776 -0.9530 -0.9049 -0.9039 -0.8946 -0.8250 -0.6751 -0.6679 -0.6647 -0.6497 -0.5511 -0.5298 -0.4662 -0.4657 -0.4615 -0.4585 -0.3687 -0.3644 -0.3570 -0.3546 -0.3519 -0.3488 -0.3460 -0.3416 -0.3371 -0.3332 -0.2849 -0.2793 -0.2754 -0.2369 -0.2169 -0.2159 -0.2155 -0.2039 -0.1431 -0.1428 -0.1427 -0.1414 -0.0188 -0.0163 -0.0141 0.0001 0.0138 0.0158 0.0178 0.0229 0.0249 0.1953 0.1972 0.2239 0.2251 0.2693 0.2919 0.2942 0.2979 0.3562 0.3649 0.3798 0.3808 0.4073 0.4075 0.4102 0.4153 0.4188 0.4936 0.5016 0.5024 0.5059 0.5250 0.5297 0.6148 0.6212 0.6219 0.6305 0.6309 0.6343 0.6364 0.6953 0.6968 0.7085 0.7253 0.8281 0.8329 0.8341 0.8501 0.8514 0.8566 0.8636 0.8765 0.9629 0.9640 1.0502 1.0938 1.1663 1.1845 1.1902 1.2091 1.2100 1.2202 1.2243 1.2322 1.2330 1.2330 1.2340 1.2698 1.2711 1.2753 1.2931 1.2936 1.3134 1.3142 1.3265 1.3585 1.3923 1.3946 1.3963 1.3991 1.4061 1.4078 1.4303 1.4671 1.4714 1.4855 1.5101 1.5132 1.5182 1.5360 1.5392 1.5413 1.5456 1.5771 1.5941 1.5959 1.5980 1.6336 1.6378 1.6399 1.6447 1.6519 1.6734 1.6810 1.6879 1.6920 1.7252 1.7394 1.7403 1.7408 1.7535 1.7987 1.8045 1.8457 1.8504 1.8622 1.8652 1.8824 1.9442 1.9717 1.9769 1.9945 2.0017 2.0027 2.0065 2.0088 2.0110 2.0218 2.0236 2.0389 2.0854 2.0884 2.0922 2.1437 2.1757 2.2113 2.2879 2.3328 2.3357 2.3599 2.3841 2.3864 2.3886 2.3982 2.4073 2.4087 2.4154 2.4175 2.4236 2.4290 2.4416 2.4425 2.4676 2.4682 2.5204 2.5435 2.5440 2.5449 2.5481 2.5492 2.5554 2.6346 2.6614 2.6688 2.6712 2.6917 2.6941 2.6995 2.7020 2.7045 2.7084 2.8382 2.8725 2.8781 2.9076 2.9816 3.0097 3.0825 3.0966 3.0974 3.1281 3.3318 3.5546 3.5636 3.5659 3.6322 3.7917 3.7954 3.7959 3.8124 4.0782 4.0834 4.0948 4.2242 4.3489 5.1625 5.2203 5.2399 5.4639 5.5053 5.5342 5.7598 6.0672 6.5190 6.6286 6.8012 6.8199 6.8620 6.9637 7.0589 7.1013 7.1014 7.1078 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5503 -13.4989 -7.3055 -6.9684 -6.3531 -5.8995 -5.3855 -5.3167 -4.4273 -4.0642 -3.5607 -3.5566 -3.2097 -2.9246 -2.8611 -2.8498 -2.8451 -2.6865 -2.5379 -2.4547 -2.4536 -2.4038 -2.0610 -2.0578 -2.0321 -2.0151 -1.9793 -1.8882 -1.8417 -1.7999 -1.7870 -1.7764 -1.6370 -1.6174 -1.4636 -1.3522 -1.3403 -1.3308 -1.3235 -1.3041 -1.2276 -1.1901 -1.1842 -1.1838 -1.1652 -1.1581 -1.1078 -0.9900 -0.9788 -0.9301 -0.9262 -0.9103 -0.8904 -0.8859 -0.8835 -0.8755 -0.8682 -0.8212 -0.8174 -0.7952 -0.7825 -0.7758 -0.7128 -0.6090 -0.5855 -0.5616 -0.4924 -0.4657 -0.4606 -0.4507 -0.4291 -0.3986 -0.3931 -0.3703 -0.3566 -0.3485 -0.3399 -0.3357 -0.3066 -0.2359 -0.1243 -0.1028 -0.0983 -0.0747 -0.0640 -0.0607 -0.0427 -0.0270 0.0129 0.0230 0.0264 0.0436 0.0596 0.0631 0.0675 0.0693 0.1548 0.1594 0.1882 0.2112 0.3171 0.3289 0.3426 0.3451 0.3515 0.3583 0.3756 0.3782 0.4009 0.4102 0.4114 0.4141 0.4516 0.4736 0.5047 0.5216 0.5264 0.5270 0.5774 0.5874 0.6150 0.6184 0.6227 0.6285 0.6643 0.6782 0.6893 0.6960 0.7010 0.7244 0.8000 0.8246 0.8284 0.8473 0.8500 0.8656 0.8751 0.9019 0.9671 0.9712 0.9741 1.0131 1.0176 1.0284 1.0322 1.0392 1.0594 1.0603 1.0731 1.0799 1.0893 1.1166 1.1292 1.1379 1.1526 1.2219 1.2256 1.2371 1.2402 1.2457 1.2636 1.2903 1.2934 1.3000 1.3061 1.3183 1.3886 1.3897 1.3942 1.4177 1.4316 1.4379 1.4531 1.4584 1.4920 1.5067 1.5346 1.5747 1.5893 1.5920 1.5974 1.6142 1.6374 1.6801 1.6907 1.6921 1.7095 1.7141 1.7296 1.7542 1.7596 1.7869 1.8111 1.8357 1.8427 1.8751 1.8842 1.8854 1.8944 1.9194 1.9422 1.9453 1.9556 1.9842 1.9870 2.0110 2.0120 2.0308 2.0524 2.0598 2.0733 2.0780 2.0815 2.0895 2.0926 2.0962 2.1080 2.1331 2.1752 2.1863 2.2276 2.2298 2.2377 2.2409 2.2526 2.2728 2.2783 2.2837 2.2909 2.3005 2.3079 2.3101 2.3214 2.3288 2.3415 2.3611 2.3931 2.3962 2.4109 2.4324 2.4472 2.4564 2.4569 2.4663 2.4696 2.4764 2.4875 2.5105 2.5143 2.5482 2.5547 2.5584 2.5767 2.6215 2.6736 2.6990 2.7040 2.7451 2.7967 2.8029 2.8151 2.8269 2.8321 2.9292 2.9428 2.9452 2.9973 3.0406 3.1636 3.3337 3.6949 3.7551 3.8474 4.0199 4.0228 4.0467 4.2480 4.4766 4.8612 4.9524 5.0652 5.2440 5.3230 5.3361 5.4072 5.4867 5.5611 5.7765 5.9521 6.2016 6.3043 6.4330 6.7637 6.8714 6.9070 7.0098 7.0695 7.1664 7.3550 7.4091 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5502 -13.4997 -7.3064 -6.9674 -6.0200 -5.8611 -5.0685 -5.0078 -4.9998 -4.1635 -4.1469 -4.1055 -3.7820 -3.4036 -3.0739 -2.9980 -2.6462 -2.4852 -2.3256 -2.2382 -2.2252 -1.8317 -1.8247 -1.8210 -1.8134 -1.7943 -1.7567 -1.7422 -1.7334 -1.7031 -1.6947 -1.6509 -1.6103 -1.5800 -1.3370 -1.3323 -1.3226 -1.3080 -1.2923 -1.2903 -1.2138 -1.2003 -1.1659 -1.1431 -1.1370 -1.1182 -1.1053 -1.0858 -1.0768 -1.0704 -1.0602 -1.0291 -0.9560 -0.9551 -0.9334 -0.9107 -0.8903 -0.8813 -0.8745 -0.7996 -0.7555 -0.7525 -0.7495 -0.7035 -0.7013 -0.6723 -0.6160 -0.5801 -0.5623 -0.5472 -0.4402 -0.4363 -0.4172 -0.3940 -0.3891 -0.3501 -0.3440 -0.3417 -0.2872 -0.2638 -0.2400 -0.1971 -0.1935 -0.1817 -0.1343 -0.1217 -0.0419 -0.0392 0.0111 0.0154 0.0486 0.0492 0.0993 0.0996 0.1717 0.2123 0.2379 0.2436 0.2535 0.2700 0.2841 0.2865 0.3045 0.3062 0.3328 0.3858 0.3986 0.4010 0.4063 0.4238 0.4267 0.4288 0.4331 0.4418 0.4821 0.4914 0.5392 0.6157 0.6286 0.6302 0.6479 0.6521 0.6794 0.6981 0.7031 0.7134 0.7176 0.7186 0.7389 0.7509 0.8031 0.8121 0.8331 0.8416 0.8506 0.8615 0.8707 0.8714 0.8757 0.8955 0.9125 0.9695 0.9952 1.0023 1.0075 1.0140 1.0243 1.0315 1.0413 1.0446 1.0530 1.0767 1.0836 1.1088 1.1333 1.1382 1.1419 1.1623 1.2505 1.2652 1.2976 1.2999 1.3159 1.3305 1.3405 1.3452 1.3470 1.3537 1.3718 1.3930 1.3948 1.4475 1.4550 1.4677 1.4702 1.4857 1.5076 1.5343 1.5412 1.5424 1.5467 1.6031 1.6107 1.6132 1.6160 1.6281 1.6386 1.7108 1.7513 1.7525 1.7565 1.7599 1.7750 1.7972 1.8010 1.8071 1.8184 1.8256 1.8307 1.8520 1.8527 1.8955 1.9231 1.9403 1.9437 1.9734 1.9781 1.9874 2.0150 2.0364 2.0393 2.0429 2.0510 2.0553 2.0747 2.0807 2.0895 2.0997 2.1211 2.1254 2.1465 2.1831 2.1857 2.2070 2.2593 2.2727 2.2894 2.3153 2.3361 2.3619 2.3679 2.3752 2.3857 2.3933 2.4030 2.4163 2.4194 2.4212 2.4244 2.4360 2.4582 2.5028 2.5075 2.5173 2.5230 2.5363 2.5420 2.5471 2.5545 2.5623 2.5648 2.5796 2.5857 2.5978 2.6028 2.6230 2.6301 2.6722 2.6806 2.6954 2.9102 2.9249 3.0351 3.0381 3.0551 3.3404 3.6086 3.6295 4.0554 4.0647 4.1166 4.2394 4.3230 4.3402 4.5032 4.5489 4.5619 4.5701 4.5766 4.7398 4.7447 4.7865 5.4535 5.5670 5.7411 5.7790 5.7984 5.8163 5.8868 6.1387 6.2340 6.2380 6.3046 6.5904 6.6579 6.6852 6.7401 6.7982 7.0302 7.0526 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5503 -13.4998 -7.3045 -6.9701 -6.3520 -5.8831 -5.3873 -5.3210 -4.4327 -4.0686 -3.5589 -3.5550 -3.2258 -2.9027 -2.8609 -2.8481 -2.8455 -2.6989 -2.5326 -2.4544 -2.4528 -2.3965 -2.0615 -2.0569 -2.0323 -2.0157 -1.9904 -1.8879 -1.8390 -1.8006 -1.7832 -1.7733 -1.6371 -1.6178 -1.4609 -1.3528 -1.3416 -1.3316 -1.3250 -1.3078 -1.2280 -1.1906 -1.1854 -1.1844 -1.1616 -1.1600 -1.1090 -0.9893 -0.9806 -0.9310 -0.9247 -0.9101 -0.8909 -0.8861 -0.8836 -0.8754 -0.8667 -0.8200 -0.8177 -0.7967 -0.7823 -0.7795 -0.7160 -0.6093 -0.5867 -0.5564 -0.4913 -0.4680 -0.4596 -0.4520 -0.4319 -0.3973 -0.3934 -0.3723 -0.3513 -0.3485 -0.3412 -0.3338 -0.3073 -0.2359 -0.1229 -0.1027 -0.0990 -0.0729 -0.0650 -0.0609 -0.0445 -0.0268 0.0124 0.0231 0.0266 0.0436 0.0605 0.0622 0.0660 0.0718 0.1548 0.1590 0.1876 0.2129 0.3179 0.3290 0.3425 0.3452 0.3513 0.3593 0.3719 0.3787 0.4021 0.4079 0.4111 0.4142 0.4574 0.4739 0.5024 0.5224 0.5266 0.5281 0.5780 0.5837 0.6153 0.6173 0.6231 0.6282 0.6634 0.6775 0.6883 0.6964 0.7007 0.7221 0.8010 0.8244 0.8280 0.8469 0.8619 0.8643 0.8693 0.9019 0.9672 0.9702 0.9734 1.0053 1.0177 1.0293 1.0307 1.0402 1.0616 1.0633 1.0723 1.0792 1.0926 1.1146 1.1302 1.1410 1.1500 1.2207 1.2296 1.2392 1.2413 1.2455 1.2621 1.2895 1.2919 1.2961 1.3084 1.3186 1.3865 1.3914 1.3939 1.4166 1.4316 1.4378 1.4538 1.4617 1.4912 1.5059 1.5336 1.5747 1.5888 1.5940 1.5979 1.6134 1.6354 1.6710 1.6907 1.6929 1.7102 1.7173 1.7305 1.7540 1.7589 1.7871 1.8113 1.8379 1.8428 1.8700 1.8837 1.8858 1.8955 1.9197 1.9422 1.9469 1.9534 1.9824 1.9889 2.0091 2.0127 2.0269 2.0520 2.0587 2.0727 2.0769 2.0796 2.0883 2.0938 2.0961 2.1158 2.1346 2.1746 2.1864 2.2279 2.2291 2.2386 2.2410 2.2538 2.2710 2.2768 2.2830 2.2927 2.2966 2.3081 2.3149 2.3198 2.3286 2.3413 2.3616 2.3918 2.3977 2.4073 2.4318 2.4475 2.4556 2.4583 2.4668 2.4691 2.4765 2.4873 2.5105 2.5158 2.5489 2.5552 2.5587 2.5772 2.6243 2.6697 2.7002 2.7062 2.7448 2.7962 2.8037 2.8156 2.8264 2.8309 2.9258 2.9428 2.9460 2.9993 3.0449 3.1552 3.3375 3.7007 3.7433 3.8490 3.9976 4.0201 4.0572 4.2334 4.4792 4.8727 4.9375 5.0701 5.2449 5.3182 5.3338 5.3446 5.5101 5.5780 5.7445 5.9483 6.2003 6.2801 6.4040 6.7641 6.8827 6.9354 7.0028 7.1073 7.2358 7.3483 7.4007 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5502 -13.4997 -7.3062 -6.9674 -6.0173 -5.8643 -5.0719 -5.0066 -4.9983 -4.1565 -4.1474 -4.1071 -3.7875 -3.4083 -3.0509 -3.0015 -2.6773 -2.4765 -2.3182 -2.2407 -2.2188 -1.8334 -1.8254 -1.8207 -1.8135 -1.7981 -1.7564 -1.7422 -1.7298 -1.7060 -1.6924 -1.6480 -1.6104 -1.5798 -1.3352 -1.3344 -1.3218 -1.3081 -1.2936 -1.2882 -1.2124 -1.2031 -1.1684 -1.1412 -1.1379 -1.1182 -1.1065 -1.0858 -1.0782 -1.0705 -1.0609 -1.0265 -0.9564 -0.9543 -0.9347 -0.9104 -0.8897 -0.8823 -0.8729 -0.7999 -0.7549 -0.7537 -0.7499 -0.7050 -0.7012 -0.6706 -0.6158 -0.5710 -0.5642 -0.5518 -0.4407 -0.4393 -0.4165 -0.3929 -0.3913 -0.3503 -0.3442 -0.3396 -0.2873 -0.2626 -0.2398 -0.1987 -0.1933 -0.1820 -0.1368 -0.1205 -0.0421 -0.0390 0.0113 0.0151 0.0473 0.0509 0.0994 0.0995 0.1722 0.2121 0.2385 0.2423 0.2538 0.2713 0.2848 0.2865 0.3048 0.3059 0.3321 0.3844 0.3997 0.4019 0.4052 0.4239 0.4261 0.4297 0.4314 0.4434 0.4817 0.4915 0.5382 0.6149 0.6279 0.6312 0.6469 0.6525 0.6830 0.6976 0.6998 0.7135 0.7177 0.7184 0.7428 0.7519 0.8058 0.8124 0.8324 0.8442 0.8507 0.8629 0.8708 0.8711 0.8756 0.8959 0.9067 0.9622 0.9952 1.0029 1.0094 1.0149 1.0213 1.0355 1.0437 1.0439 1.0530 1.0793 1.0905 1.1039 1.1339 1.1385 1.1419 1.1628 1.2470 1.2650 1.2962 1.3007 1.3142 1.3331 1.3408 1.3454 1.3474 1.3530 1.3733 1.3932 1.3948 1.4474 1.4501 1.4682 1.4717 1.4830 1.5094 1.5355 1.5412 1.5423 1.5454 1.6032 1.6106 1.6109 1.6159 1.6277 1.6360 1.7036 1.7520 1.7542 1.7566 1.7582 1.7722 1.7986 1.8039 1.8064 1.8211 1.8245 1.8317 1.8517 1.8548 1.8977 1.9234 1.9390 1.9443 1.9774 1.9833 1.9891 2.0167 2.0332 2.0391 2.0435 2.0482 2.0524 2.0660 2.0864 2.0897 2.0999 2.1172 2.1261 2.1466 2.1830 2.1878 2.2058 2.2618 2.2734 2.2896 2.3135 2.3372 2.3617 2.3688 2.3755 2.3889 2.3919 2.4019 2.4167 2.4192 2.4211 2.4226 2.4357 2.4576 2.5043 2.5087 2.5156 2.5243 2.5352 2.5423 2.5464 2.5549 2.5627 2.5654 2.5789 2.5855 2.5973 2.6040 2.6195 2.6295 2.6720 2.6807 2.6927 2.9100 2.9297 3.0343 3.0377 3.0555 3.3320 3.6091 3.6273 4.0555 4.0648 4.1234 4.2688 4.3270 4.3398 4.5029 4.5509 4.5552 4.5747 4.5765 4.7168 4.7462 4.7611 5.4622 5.6064 5.7632 5.7878 5.7962 5.8159 5.9212 6.1150 6.2304 6.2375 6.2761 6.5012 6.6745 6.6885 6.7383 6.8135 7.0438 7.0568 the Fermi energy is 2.3513 ev ! total energy = -4875.93399799 Ry Harris-Foulkes estimate = -4875.93399799 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70794.86551204 Ry hartree contribution = 35934.93146199 Ry xc contribution = -2022.13001370 Ry ewald contribution = 32008.44824087 Ry Dispersion Correction = -2.25682936 Ry smearing contrib. (-TS) = -0.06134574 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 98 iterations negative rho (up, down): 6.194E-04 4.884E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00004893 0.00035131 0.00787119 atom 2 type 1 force = -0.00039096 -0.00002629 0.00784771 atom 3 type 1 force = -0.00014953 0.00009213 0.00603735 atom 4 type 1 force = 0.00000183 0.00000076 0.00740248 atom 5 type 1 force = -0.00007000 -0.00013815 -0.01519562 atom 6 type 1 force = 0.00046115 0.00088987 -0.01510268 atom 7 type 1 force = -0.00108987 -0.00136658 0.00059944 atom 8 type 1 force = -0.00107907 0.00076067 -0.00081715 atom 9 type 1 force = -0.00168128 0.00046751 -0.00226204 atom 10 type 1 force = -0.00062605 0.00089635 -0.00193278 atom 11 type 1 force = 0.00025450 -0.00053441 0.00052796 atom 12 type 1 force = -0.00084857 0.00236173 -0.00018107 atom 13 type 1 force = -0.00000377 -0.00036584 0.00787223 atom 14 type 1 force = 0.00023326 0.00002766 0.00785322 atom 15 type 1 force = -0.00014516 -0.00010229 0.00610564 atom 16 type 1 force = 0.00003000 0.00007313 0.00617768 atom 17 type 1 force = -0.00030488 0.00022378 -0.01515961 atom 18 type 1 force = -0.00047912 0.00027633 -0.01477429 atom 19 type 1 force = 0.00110788 0.00030211 0.00052492 atom 20 type 1 force = 0.00096332 0.00051149 0.00087573 atom 21 type 1 force = 0.00052996 0.00149337 -0.00101724 atom 22 type 1 force = -0.00072217 -0.00172029 0.00098970 atom 23 type 1 force = 0.00013782 -0.00073859 0.00103354 atom 24 type 1 force = 0.00021160 0.00131714 -0.00078561 atom 25 type 1 force = 0.00001146 -0.00025728 0.00787886 atom 26 type 1 force = 0.00036927 0.00001751 0.00783645 atom 27 type 1 force = 0.00011135 0.00006710 0.00616614 atom 28 type 1 force = 0.00003998 -0.00000490 0.00614093 atom 29 type 1 force = 0.00054592 0.00068460 -0.01447109 atom 30 type 1 force = 0.00012035 0.00062015 -0.01495489 atom 31 type 1 force = -0.00076936 -0.00216077 0.00101635 atom 32 type 1 force = -0.00050367 0.00033698 0.00131787 atom 33 type 1 force = 0.00078748 -0.00099860 -0.00175929 atom 34 type 1 force = 0.00020262 -0.00061466 0.00046972 atom 35 type 1 force = -0.00108914 -0.00128303 0.00270022 atom 36 type 1 force = 0.00021365 -0.00171053 0.00019801 atom 37 type 1 force = -0.00000067 0.00027722 0.00782152 atom 38 type 1 force = -0.00028589 0.00003550 0.00786102 atom 39 type 1 force = 0.00009920 -0.00008067 0.00613739 atom 40 type 1 force = -0.00000216 0.00007359 0.00617510 atom 41 type 1 force = -0.00030893 0.00060563 -0.01488903 atom 42 type 1 force = -0.00029645 0.00062429 -0.01508931 atom 43 type 1 force = 0.00057309 -0.00104326 0.00059555 atom 44 type 1 force = 0.00123929 -0.00126649 -0.00026965 atom 45 type 1 force = -0.00126241 -0.00113310 0.00109036 atom 46 type 1 force = 0.00095612 0.00163949 0.00110945 atom 47 type 1 force = -0.00178174 0.00174329 -0.00008300 atom 48 type 1 force = 0.00020143 0.00169176 0.00134129 atom 49 type 2 force = -0.00204625 -0.00095201 -0.00151006 atom 50 type 2 force = 0.00379010 0.00065347 -0.00098382 atom 51 type 3 force = 0.00022976 0.00094347 0.00135884 atom 52 type 3 force = 0.00272811 0.00069257 -0.00068097 atom 53 type 3 force = 0.00167701 -0.00331311 0.00283125 atom 54 type 3 force = -0.00193934 -0.00094112 0.00015410 Total force = 0.012407 Total SCF correction = 0.000051 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.194E-04 4.884E-04 total stress (Ry/bohr**3) (kbar) P= -27.22 -0.00024648 0.00000017 0.00000348 -36.26 0.03 0.51 0.00000017 -0.00024692 -0.00000324 0.03 -36.32 -0.48 0.00000348 -0.00000324 -0.00006161 0.51 -0.48 -9.06 number of scf cycles = 67 number of bfgs steps = 66 energy old = -4875.9337138327 Ry energy new = -4875.9339979859 Ry CASE: energy _new < energy _old new trust radius = 0.0786569456 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.763697075 3.523044526 5.207271144 Ni 3.514116972 1.765238067 5.209637046 Ni 3.515089102 3.509168967 6.936565085 Ni 1.769939305 1.772566810 6.933399812 Ni 1.732987926 3.565050808 8.573893199 Ni 3.520347720 1.760489809 8.714727444 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.759855785 7.045528138 5.201646008 Ni 3.511514489 5.279061813 5.200440423 Ni 3.513274587 7.051797785 6.926765740 Ni 1.763957754 5.290344753 6.898357601 Ni 1.719997729 7.027729094 8.571059135 Ni 3.514948066 5.292284374 8.600571286 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.271603036 3.525708995 5.202332787 Ni 7.035936593 1.768734920 5.200096602 Ni 7.026370273 3.527975306 6.904268727 Ni 5.246505525 1.769896208 6.918350029 Ni 5.290985958 3.545060197 8.579360596 Ni 7.014518333 1.772852678 8.575266446 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.264643028 7.045888695 5.200809255 Ni 7.028292725 5.284766613 5.200863349 Ni 7.028044043 7.051457365 6.888844593 Ni 5.259183200 5.278711367 6.899255840 Ni 5.297731976 7.024695571 8.575342632 Ni 7.021400928 5.285497186 8.578210580 N 3.382673038 1.594117034 10.719317266 N 2.252327983 2.295454492 11.318439002 H 4.244379194 1.982490675 11.108903128 H 3.363642727 0.580607883 10.899058014 H 2.002862057 1.849272723 12.205536926 H 1.470827244 2.123846106 10.668927674 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001030 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001032 negative rho (up, down): 6.342E-04 5.082E-04 total cpu time spent up to now is 9261.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.038E-04 5.608E-04 total cpu time spent up to now is 9284.0 secs total energy = -4875.93411312 Ry Harris-Foulkes estimate = -4875.93436516 Ry estimated scf accuracy < 0.00150298 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 2.0 negative rho (up, down): 6.933E-04 5.509E-04 total cpu time spent up to now is 9292.0 secs total energy = -4875.93350250 Ry Harris-Foulkes estimate = -4875.93485447 Ry estimated scf accuracy < 0.03883225 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 1.9 negative rho (up, down): 6.991E-04 5.617E-04 total cpu time spent up to now is 9300.7 secs total energy = -4875.93310695 Ry Harris-Foulkes estimate = -4875.93536688 Ry estimated scf accuracy < 0.25827607 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.66 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 1.0 negative rho (up, down): 7.090E-04 5.762E-04 total cpu time spent up to now is 9307.8 secs total energy = -4875.93414989 Ry Harris-Foulkes estimate = -4875.93433736 Ry estimated scf accuracy < 0.00556696 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 1.0 negative rho (up, down): 6.891E-04 5.556E-04 total cpu time spent up to now is 9314.9 secs total energy = -4875.93415966 Ry Harris-Foulkes estimate = -4875.93434992 Ry estimated scf accuracy < 0.00657683 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 1.0 negative rho (up, down): 6.381E-04 5.018E-04 total cpu time spent up to now is 9322.1 secs total energy = -4875.93416979 Ry Harris-Foulkes estimate = -4875.93437227 Ry estimated scf accuracy < 0.00382517 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 2.0 negative rho (up, down): 6.329E-04 4.978E-04 total cpu time spent up to now is 9329.9 secs total energy = -4875.93423788 Ry Harris-Foulkes estimate = -4875.93434078 Ry estimated scf accuracy < 0.00181955 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 1.0 negative rho (up, down): 6.296E-04 4.951E-04 total cpu time spent up to now is 9337.0 secs total energy = -4875.93429116 Ry Harris-Foulkes estimate = -4875.93430032 Ry estimated scf accuracy < 0.00012761 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 1.3 negative rho (up, down): 6.266E-04 4.946E-04 total cpu time spent up to now is 9344.6 secs total energy = -4875.93429454 Ry Harris-Foulkes estimate = -4875.93431003 Ry estimated scf accuracy < 0.00033499 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.0 negative rho (up, down): 6.252E-04 4.920E-04 total cpu time spent up to now is 9352.4 secs total energy = -4875.93429683 Ry Harris-Foulkes estimate = -4875.93431232 Ry estimated scf accuracy < 0.00022977 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.915E-04 total cpu time spent up to now is 9359.5 secs total energy = -4875.93430600 Ry Harris-Foulkes estimate = -4875.93430687 Ry estimated scf accuracy < 0.00002981 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 2.0 negative rho (up, down): 6.228E-04 4.910E-04 total cpu time spent up to now is 9367.4 secs total energy = -4875.93430467 Ry Harris-Foulkes estimate = -4875.93430987 Ry estimated scf accuracy < 0.00009080 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 1.4 negative rho (up, down): 6.222E-04 4.908E-04 total cpu time spent up to now is 9374.8 secs total energy = -4875.93430143 Ry Harris-Foulkes estimate = -4875.93431470 Ry estimated scf accuracy < 0.00156107 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.902E-04 total cpu time spent up to now is 9381.9 secs total energy = -4875.93430768 Ry Harris-Foulkes estimate = -4875.93430947 Ry estimated scf accuracy < 0.00003825 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 1.0 negative rho (up, down): 6.214E-04 4.900E-04 total cpu time spent up to now is 9389.0 secs total energy = -4875.93430593 Ry Harris-Foulkes estimate = -4875.93431194 Ry estimated scf accuracy < 0.00032067 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 1.0 negative rho (up, down): 6.212E-04 4.898E-04 total cpu time spent up to now is 9396.1 secs total energy = -4875.93430855 Ry Harris-Foulkes estimate = -4875.93430968 Ry estimated scf accuracy < 0.00001996 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.04E-09, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.900E-04 total cpu time spent up to now is 9403.2 secs total energy = -4875.93430880 Ry Harris-Foulkes estimate = -4875.93430966 Ry estimated scf accuracy < 0.00001783 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.899E-04 total cpu time spent up to now is 9410.2 secs total energy = -4875.93430928 Ry Harris-Foulkes estimate = -4875.93430941 Ry estimated scf accuracy < 0.00000219 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-10, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.899E-04 total cpu time spent up to now is 9417.3 secs total energy = -4875.93430927 Ry Harris-Foulkes estimate = -4875.93430947 Ry estimated scf accuracy < 0.00000293 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-10, avg # of iterations = 2.0 negative rho (up, down): 6.207E-04 4.898E-04 total cpu time spent up to now is 9425.2 secs total energy = -4875.93430926 Ry Harris-Foulkes estimate = -4875.93430947 Ry estimated scf accuracy < 0.00000303 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.898E-04 total cpu time spent up to now is 9432.3 secs total energy = -4875.93430932 Ry Harris-Foulkes estimate = -4875.93430947 Ry estimated scf accuracy < 0.00000296 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.897E-04 total cpu time spent up to now is 9439.5 secs total energy = -4875.93430937 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000075 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.897E-04 total cpu time spent up to now is 9446.5 secs total energy = -4875.93430922 Ry Harris-Foulkes estimate = -4875.93430954 Ry estimated scf accuracy < 0.00002340 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.897E-04 total cpu time spent up to now is 9453.6 secs total energy = -4875.93430926 Ry Harris-Foulkes estimate = -4875.93430956 Ry estimated scf accuracy < 0.00002157 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.897E-04 total cpu time spent up to now is 9460.7 secs total energy = -4875.93430933 Ry Harris-Foulkes estimate = -4875.93430948 Ry estimated scf accuracy < 0.00000688 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.897E-04 total cpu time spent up to now is 9467.8 secs total energy = -4875.93430938 Ry Harris-Foulkes estimate = -4875.93430945 Ry estimated scf accuracy < 0.00000174 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.896E-04 total cpu time spent up to now is 9475.0 secs total energy = -4875.93430942 Ry Harris-Foulkes estimate = -4875.93430942 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.896E-04 total cpu time spent up to now is 9482.2 secs total energy = -4875.93430942 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 2.0 negative rho (up, down): 6.206E-04 4.896E-04 total cpu time spent up to now is 9490.0 secs total energy = -4875.93430942 Ry Harris-Foulkes estimate = -4875.93430942 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 9497.2 secs total energy = -4875.93430942 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 9504.3 secs total energy = -4875.93430942 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 9511.5 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.93E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 9518.6 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 8.7E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 9525.7 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000057 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 9532.9 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 9539.9 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 9547.1 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.895E-04 total cpu time spent up to now is 9554.1 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 6.7E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 9561.3 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 9568.3 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.894E-04 total cpu time spent up to now is 9575.4 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.894E-04 total cpu time spent up to now is 9582.5 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 5.9E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.894E-04 total cpu time spent up to now is 9589.7 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 8.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 9596.8 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 6.1E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-13, avg # of iterations = 2.0 negative rho (up, down): 6.207E-04 4.894E-04 total cpu time spent up to now is 9604.5 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.894E-04 total cpu time spent up to now is 9611.6 secs total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7297 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 3 charge: 7.6808 magn: 0.6620 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6645 constr: 0.0000 atom: 5 charge: 7.6880 magn: 0.6256 constr: 0.0000 atom: 6 charge: 7.6879 magn: 0.6294 constr: 0.0000 atom: 7 charge: 7.6938 magn: 0.6189 constr: 0.0000 atom: 8 charge: 7.6939 magn: 0.6317 constr: 0.0000 atom: 9 charge: 7.6881 magn: 0.6468 constr: 0.0000 atom: 10 charge: 7.6875 magn: 0.6520 constr: 0.0000 atom: 11 charge: 7.6824 magn: 0.7117 constr: 0.0000 atom: 12 charge: 7.6627 magn: 0.5957 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7314 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6616 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6544 constr: 0.0000 atom: 17 charge: 7.6880 magn: 0.6279 constr: 0.0000 atom: 18 charge: 7.6880 magn: 0.6178 constr: 0.0000 atom: 19 charge: 7.6937 magn: 0.6183 constr: 0.0000 atom: 20 charge: 7.6938 magn: 0.6323 constr: 0.0000 atom: 21 charge: 7.6877 magn: 0.6520 constr: 0.0000 atom: 22 charge: 7.6909 magn: 0.6461 constr: 0.0000 atom: 23 charge: 7.6692 magn: 0.7045 constr: 0.0000 atom: 24 charge: 7.6786 magn: 0.7033 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7324 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6617 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6556 constr: 0.0000 atom: 29 charge: 7.6878 magn: 0.6188 constr: 0.0000 atom: 30 charge: 7.6877 magn: 0.6313 constr: 0.0000 atom: 31 charge: 7.6945 magn: 0.6188 constr: 0.0000 atom: 32 charge: 7.6929 magn: 0.6323 constr: 0.0000 atom: 33 charge: 7.6921 magn: 0.6451 constr: 0.0000 atom: 34 charge: 7.6892 magn: 0.6390 constr: 0.0000 atom: 35 charge: 7.6795 magn: 0.7135 constr: 0.0000 atom: 36 charge: 7.6693 magn: 0.6854 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7330 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6608 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6537 constr: 0.0000 atom: 41 charge: 7.6879 magn: 0.6204 constr: 0.0000 atom: 42 charge: 7.6880 magn: 0.6199 constr: 0.0000 atom: 43 charge: 7.6938 magn: 0.6183 constr: 0.0000 atom: 44 charge: 7.6934 magn: 0.6324 constr: 0.0000 atom: 45 charge: 7.6900 magn: 0.6436 constr: 0.0000 atom: 46 charge: 7.6918 magn: 0.6445 constr: 0.0000 atom: 47 charge: 7.6770 magn: 0.7134 constr: 0.0000 atom: 48 charge: 7.6776 magn: 0.7189 constr: 0.0000 atom: 49 charge: 0.9124 magn: 0.0041 constr: 0.0000 atom: 50 charge: 0.7642 magn: -0.0005 constr: 0.0000 atom: 51 charge: 0.1286 magn: -0.0003 constr: 0.0000 atom: 52 charge: 0.5551 magn: 0.0006 constr: 0.0000 atom: 53 charge: 0.1217 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.5515 magn: -0.0006 constr: 0.0000 total cpu time spent up to now is 9618.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5686 -13.5348 -7.3302 -6.9968 -6.6543 -5.9335 -5.6458 -4.3430 -3.8271 -3.8208 -3.8158 -3.8106 -3.1331 -3.0579 -3.0535 -3.0468 -2.9586 -2.6917 -2.5640 -2.5571 -2.5507 -2.5496 -2.3738 -2.3464 -2.3443 -2.2906 -2.2899 -2.2726 -2.2330 -2.2327 -2.1508 -2.1486 -2.1439 -2.0697 -1.8964 -1.8841 -1.8815 -1.8458 -1.8452 -1.6660 -1.6138 -1.6064 -1.6061 -1.5413 -1.4980 -1.4957 -1.4931 -1.4713 -1.4698 -1.4573 -1.3539 -1.3508 -1.3448 -1.3409 -1.3202 -1.3127 -1.1488 -1.0587 -1.0569 -1.0544 -1.0494 -1.0490 -1.0469 -1.0378 -1.0345 -0.9146 -0.9110 -0.9092 -0.9041 -0.9030 -0.9007 -0.8872 -0.8857 -0.8805 -0.8737 -0.8283 -0.8239 -0.8237 -0.8174 -0.8006 -0.7981 -0.7980 -0.7710 -0.6962 -0.6960 -0.6949 -0.6920 -0.6249 -0.6114 -0.5270 -0.5238 -0.5208 -0.4971 -0.4679 -0.4664 -0.4627 -0.4608 -0.3285 -0.3241 -0.3238 -0.3196 -0.3010 -0.2729 -0.2709 -0.2531 -0.2446 -0.1864 -0.1715 -0.1697 -0.1685 -0.1649 -0.1631 -0.1564 -0.1543 -0.1092 -0.1030 -0.1011 -0.0889 -0.0608 -0.0538 -0.0467 -0.0383 -0.0347 0.0460 0.0524 0.0620 0.0654 0.0719 0.0769 0.0954 0.1134 0.2102 0.2120 0.2139 0.2393 0.2529 0.2536 0.4050 0.4091 0.4120 0.4303 0.4389 0.4867 0.5159 0.5165 0.5166 0.5168 0.5376 0.5412 0.5675 0.5750 0.5799 0.5879 0.5966 0.6036 0.6052 0.6218 0.6288 0.6826 0.6842 0.7106 0.7353 0.7367 0.7437 0.7715 0.7919 0.7936 0.7958 0.8055 0.8247 0.8314 0.8320 0.8338 0.8339 0.8629 0.8669 0.8972 0.9009 0.9092 0.9221 0.9223 0.9264 0.9342 0.9368 0.9869 1.0076 1.0083 1.0104 1.0257 1.0348 1.0355 1.0461 1.0601 1.0891 1.0907 1.0912 1.0986 1.1554 1.1865 1.2003 1.2061 1.2419 1.2436 1.2587 1.2603 1.2643 1.2659 1.2692 1.2728 1.2757 1.2817 1.3653 1.4180 1.4228 1.4248 1.4402 1.4604 1.4617 1.4659 1.4886 1.5254 1.5371 1.5743 1.5753 1.6026 1.6097 1.6114 1.6128 1.6223 1.6293 1.6301 1.6649 1.6661 1.6899 1.6979 1.7019 1.7559 1.7610 1.7659 1.7791 1.7804 1.7821 1.7876 1.7923 1.7969 1.7974 1.8146 1.8871 1.8897 1.8917 1.8923 1.9079 1.9090 1.9120 1.9151 1.9323 1.9364 1.9936 2.1703 2.1718 2.5105 2.5174 2.5220 2.5568 2.5630 2.5739 2.5828 2.6772 3.1380 3.1491 3.1509 3.1609 3.2557 3.2935 3.3038 3.3252 3.3301 3.6464 3.6527 3.6629 3.8601 4.3246 5.1378 5.1925 5.2055 5.2301 5.2705 5.2852 5.5410 6.0742 6.4925 6.5625 6.7119 6.7402 6.7714 6.8725 6.9029 6.9030 6.9278 7.0816 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5686 -13.5349 -7.3320 -6.9919 -6.3064 -5.9030 -5.3420 -5.2752 -4.3953 -4.0402 -3.5707 -3.5657 -3.2192 -2.9938 -2.9449 -2.9321 -2.9169 -2.7724 -2.6740 -2.6656 -2.6224 -2.5799 -2.3812 -2.3662 -2.3285 -2.2418 -2.2113 -2.1654 -2.1609 -2.0481 -2.0331 -2.0237 -2.0081 -1.9689 -1.8288 -1.7814 -1.7681 -1.7421 -1.7335 -1.7006 -1.6859 -1.6787 -1.6666 -1.5738 -1.5448 -1.4809 -1.4545 -1.4495 -1.4451 -1.4409 -1.4283 -1.4131 -1.3886 -1.3471 -1.3426 -1.3298 -1.3062 -1.2935 -1.2656 -1.2510 -1.2482 -1.2352 -1.1828 -1.1696 -1.1567 -1.0827 -1.0036 -0.9960 -0.9272 -0.9209 -0.8825 -0.8731 -0.8712 -0.8678 -0.8584 -0.8571 -0.8539 -0.8433 -0.8002 -0.6935 -0.6900 -0.6441 -0.6385 -0.6082 -0.5892 -0.5868 -0.5625 -0.5547 -0.5028 -0.4912 -0.4689 -0.4661 -0.4643 -0.4584 -0.4413 -0.4312 -0.4137 -0.3977 -0.3591 -0.3279 -0.3214 -0.2541 -0.2177 -0.2140 -0.1926 -0.1914 -0.1845 -0.1747 -0.1616 -0.1585 -0.1547 -0.1436 -0.1109 -0.0973 -0.0641 -0.0487 -0.0401 -0.0178 -0.0122 0.0167 0.0255 0.0400 0.0479 0.0513 0.0533 0.0597 0.0904 0.1037 0.1518 0.1628 0.1758 0.1798 0.1885 0.2001 0.2125 0.2146 0.2420 0.2453 0.2597 0.3503 0.3612 0.3799 0.3885 0.4020 0.4069 0.4163 0.4212 0.4266 0.4292 0.4502 0.4602 0.4624 0.4931 0.4967 0.5614 0.6167 0.6236 0.6366 0.6455 0.6517 0.6605 0.6639 0.6728 0.6748 0.6783 0.6883 0.7012 0.7258 0.8079 0.8200 0.8253 0.8260 0.8683 0.8730 0.8783 0.8888 0.9448 0.9500 0.9526 0.9674 0.9825 1.0002 1.0253 1.0424 1.0484 1.0714 1.0718 1.0868 1.1370 1.1485 1.1677 1.1755 1.1823 1.1957 1.2079 1.2096 1.2204 1.2328 1.2392 1.2477 1.2624 1.2762 1.2995 1.3054 1.3104 1.3197 1.3219 1.3293 1.3429 1.4003 1.4073 1.4194 1.4227 1.4312 1.4358 1.4406 1.4462 1.4754 1.4942 1.4957 1.5231 1.5256 1.5314 1.5338 1.5723 1.5918 1.5968 1.6025 1.6049 1.6084 1.6246 1.6292 1.6330 1.6428 1.6509 1.6551 1.6682 1.6851 1.6904 1.7071 1.7109 1.7168 1.7192 1.7242 1.7267 1.7510 1.7510 1.7879 1.7906 1.7976 1.8003 1.8113 1.8340 1.8903 1.9100 1.9163 1.9449 1.9475 2.0109 2.1860 2.1926 2.2328 2.2397 2.3886 2.3953 2.4362 2.4742 2.4788 2.6613 2.8682 3.4211 3.4720 3.6315 3.6575 3.6742 3.7712 3.9785 4.1041 4.6447 4.7227 4.9775 4.9935 4.9998 5.0385 5.2355 5.2813 5.4070 5.6097 5.7624 6.0849 6.2649 6.4269 6.5714 6.8016 6.8551 6.9257 6.9866 7.0469 7.2347 7.2689 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5685 -13.5358 -7.3329 -6.9913 -5.9830 -5.8587 -5.0291 -4.9713 -4.9636 -4.1475 -4.1312 -4.0971 -3.7720 -3.4561 -3.1243 -3.0504 -2.7825 -2.6328 -2.4593 -2.4096 -2.3952 -2.1664 -2.1435 -2.1424 -2.1338 -2.0853 -2.0526 -2.0292 -2.0029 -1.9917 -1.9650 -1.9517 -1.9148 -1.8750 -1.7466 -1.7413 -1.7235 -1.7131 -1.6789 -1.6772 -1.6636 -1.6034 -1.5916 -1.5825 -1.5709 -1.5656 -1.5482 -1.5335 -1.5024 -1.5008 -1.4848 -1.4742 -1.4414 -1.4362 -1.4334 -1.4275 -1.3893 -1.3665 -1.3603 -1.3323 -1.2816 -1.2800 -1.1433 -1.1422 -1.1210 -1.1120 -1.0847 -1.0221 -1.0153 -0.9824 -0.9664 -0.9600 -0.9197 -0.8969 -0.8949 -0.8645 -0.8318 -0.8239 -0.7038 -0.6899 -0.6767 -0.6724 -0.6708 -0.6667 -0.6485 -0.6025 -0.5879 -0.5723 -0.5702 -0.5613 -0.5156 -0.4983 -0.4782 -0.4777 -0.3802 -0.3509 -0.3487 -0.2935 -0.2704 -0.2681 -0.2480 -0.2196 -0.2115 -0.2019 -0.1818 -0.1768 -0.1683 -0.1548 -0.1388 -0.1158 -0.1116 -0.1064 -0.1015 -0.0993 -0.0184 -0.0134 -0.0067 0.0099 0.0204 0.0337 0.0405 0.0442 0.0571 0.0687 0.0721 0.0960 0.0981 0.1081 0.1171 0.1339 0.1635 0.1717 0.1749 0.1853 0.1976 0.2159 0.2281 0.2332 0.2450 0.2599 0.3114 0.3560 0.3614 0.3663 0.3869 0.4006 0.4029 0.4365 0.4465 0.4561 0.4697 0.4730 0.4733 0.4751 0.4803 0.5072 0.5139 0.5663 0.6130 0.6277 0.6693 0.6772 0.6795 0.6915 0.7014 0.7129 0.7173 0.7199 0.7282 0.7325 0.7355 0.7731 0.7995 0.8190 0.8344 0.8485 0.8810 0.8937 0.8966 0.8981 0.9070 0.9779 0.9859 0.9891 0.9970 1.0071 1.0373 1.0649 1.0737 1.0778 1.1169 1.1254 1.1275 1.1334 1.1399 1.1445 1.1486 1.1511 1.1768 1.1949 1.1971 1.2401 1.2468 1.3017 1.3038 1.3131 1.3184 1.3227 1.3241 1.3568 1.3679 1.3775 1.3788 1.3820 1.3989 1.4100 1.4185 1.4298 1.4441 1.4468 1.4848 1.5103 1.5353 1.5483 1.5618 1.5662 1.6116 1.6327 1.6354 1.6499 1.6603 1.6693 1.6715 1.6746 1.6941 1.7013 1.7026 1.7082 1.7145 1.7224 1.7366 1.7601 1.7703 1.7762 1.7833 1.7877 1.7922 1.7930 1.8007 1.8088 1.8112 1.8161 1.8225 1.8266 1.8306 1.8583 1.8938 1.9020 1.9055 1.9658 2.3892 2.4616 2.4961 2.4980 2.6245 2.9687 3.1657 3.1861 3.6007 3.6071 3.8228 3.9263 3.9450 3.9575 4.1956 4.2277 4.3019 4.3278 4.3332 4.4753 4.4781 4.5764 5.3629 5.4329 5.5391 5.5508 5.5659 5.6031 5.6912 5.9631 5.9672 6.0590 6.2055 6.4545 6.4812 6.5633 6.6438 6.7688 6.8461 6.8583 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5685 -13.5358 -7.3311 -6.9935 -6.3051 -5.8877 -5.3441 -5.2788 -4.4006 -4.0443 -3.5687 -3.5644 -3.2353 -2.9751 -2.9452 -2.9283 -2.9168 -2.7811 -2.6732 -2.6657 -2.6253 -2.5659 -2.3813 -2.3665 -2.3251 -2.2417 -2.2177 -2.1683 -2.1626 -2.0485 -2.0334 -2.0241 -2.0077 -1.9620 -1.8253 -1.7817 -1.7674 -1.7426 -1.7337 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0.8250 0.8267 0.8659 0.8705 0.8778 0.8962 0.9428 0.9498 0.9522 0.9674 0.9839 0.9997 1.0260 1.0445 1.0470 1.0654 1.0761 1.0881 1.1360 1.1485 1.1680 1.1762 1.1828 1.1946 1.2093 1.2113 1.2208 1.2320 1.2390 1.2475 1.2567 1.2762 1.2983 1.3057 1.3103 1.3183 1.3217 1.3307 1.3426 1.3991 1.4066 1.4160 1.4226 1.4312 1.4362 1.4407 1.4457 1.4727 1.4962 1.5011 1.5238 1.5246 1.5314 1.5340 1.5723 1.5921 1.5966 1.6024 1.6055 1.6092 1.6221 1.6267 1.6333 1.6432 1.6515 1.6563 1.6674 1.6831 1.6919 1.7059 1.7098 1.7161 1.7193 1.7235 1.7267 1.7483 1.7510 1.7883 1.7931 1.7977 1.8001 1.8123 1.8354 1.8876 1.9121 1.9182 1.9462 1.9489 2.0112 2.1857 2.1942 2.2331 2.2386 2.3853 2.3985 2.4282 2.4740 2.4873 2.6553 2.8714 3.4302 3.4586 3.6334 3.6486 3.6739 3.7607 3.9664 4.1069 4.6566 4.7083 4.9813 4.9912 5.0005 5.0362 5.1701 5.3055 5.4050 5.6042 5.7606 6.0838 6.2118 6.4054 6.5694 6.8228 6.8816 6.9246 6.9814 7.1048 7.2439 7.2714 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5684 -13.5357 -7.3327 -6.9913 -5.9796 -5.8626 -5.0322 -4.9693 -4.9632 -4.1409 -4.1319 -4.0985 -3.7771 -3.4601 -3.1044 -3.0530 -2.8057 -2.6280 -2.4562 -2.4115 -2.3897 -2.1666 -2.1439 -2.1423 -2.1334 -2.0824 -2.0532 -2.0318 -2.0024 -1.9914 -1.9672 -1.9483 -1.9146 -1.8748 -1.7466 -1.7416 -1.7212 -1.7149 -1.6786 -1.6774 -1.6634 -1.6030 -1.5903 -1.5857 -1.5689 -1.5674 -1.5488 -1.5342 -1.5016 -1.4997 -1.4847 -1.4742 -1.4430 -1.4365 -1.4337 -1.4272 -1.3884 -1.3676 -1.3594 -1.3322 -1.2833 -1.2789 -1.1448 -1.1403 -1.1207 -1.1114 -1.0848 -1.0221 -1.0149 -0.9826 -0.9693 -0.9600 -0.9153 -0.8961 -0.8947 -0.8645 -0.8333 -0.8240 -0.7042 -0.6940 -0.6780 -0.6720 -0.6688 -0.6669 -0.6492 -0.6038 -0.5880 -0.5735 -0.5694 -0.5616 -0.5085 -0.4997 -0.4782 -0.4776 -0.3824 -0.3513 -0.3483 -0.2937 -0.2722 -0.2662 -0.2470 -0.2194 -0.2124 -0.2005 -0.1816 -0.1781 -0.1683 -0.1554 -0.1390 -0.1160 -0.1106 -0.1070 -0.1014 -0.0986 -0.0169 -0.0141 -0.0078 0.0092 0.0174 0.0366 0.0435 0.0447 0.0570 0.0685 0.0711 0.0952 0.0977 0.1079 0.1181 0.1332 0.1637 0.1716 0.1739 0.1862 0.1982 0.2179 0.2288 0.2330 0.2450 0.2610 0.3115 0.3556 0.3604 0.3671 0.3880 0.4012 0.4021 0.4380 0.4498 0.4570 0.4682 0.4720 0.4734 0.4751 0.4830 0.5062 0.5096 0.5631 0.6095 0.6271 0.6671 0.6761 0.6807 0.6909 0.7043 0.7133 0.7169 0.7227 0.7291 0.7318 0.7382 0.7746 0.8003 0.8188 0.8336 0.8465 0.8834 0.8935 0.8961 0.8978 0.9075 0.9786 0.9850 0.9886 0.9980 1.0047 1.0360 1.0651 1.0733 1.0774 1.1139 1.1234 1.1282 1.1342 1.1391 1.1465 1.1497 1.1512 1.1757 1.1915 1.1965 1.2409 1.2469 1.3033 1.3041 1.3145 1.3197 1.3222 1.3284 1.3567 1.3738 1.3782 1.3791 1.3817 1.3926 1.4102 1.4187 1.4291 1.4376 1.4470 1.4849 1.5090 1.5362 1.5483 1.5643 1.5667 1.6116 1.6325 1.6349 1.6473 1.6598 1.6692 1.6718 1.6752 1.6960 1.7012 1.7028 1.7086 1.7135 1.7214 1.7357 1.7597 1.7710 1.7762 1.7846 1.7878 1.7921 1.7923 1.8006 1.8085 1.8116 1.8156 1.8232 1.8263 1.8319 1.8580 1.8940 1.9010 1.9052 1.9633 2.3874 2.4646 2.4949 2.4984 2.6273 2.9578 3.1662 3.1838 3.6034 3.6053 3.8293 3.9277 3.9455 3.9857 4.1967 4.2207 4.3037 4.3277 4.3441 4.4710 4.4782 4.5250 5.3827 5.4693 5.5384 5.5502 5.5666 5.5934 5.7528 5.9526 5.9650 6.0381 6.1713 6.4377 6.4864 6.5011 6.6778 6.7915 6.8483 6.8704 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5596 -13.5317 -7.3272 -6.9926 -6.7034 -5.9445 -5.6846 -4.3755 -3.8336 -3.8296 -3.8245 -3.8196 -3.0998 -3.0368 -3.0322 -3.0258 -2.9082 -2.5780 -2.2264 -2.2248 -2.2055 -2.2052 -2.0962 -2.0442 -2.0431 -2.0378 -2.0348 -2.0297 -2.0072 -1.9938 -1.9925 -1.9649 -1.9643 -1.9250 -1.5089 -1.4846 -1.3635 -1.3370 -1.3027 -1.3014 -1.2959 -1.2714 -1.2714 -1.1813 -1.1797 -1.1768 -1.1229 -0.9903 -0.9855 -0.9814 -0.9785 -0.9543 -0.9063 -0.9054 -0.8967 -0.8265 -0.6770 -0.6693 -0.6668 -0.6510 -0.5542 -0.5377 -0.4690 -0.4670 -0.4632 -0.4604 -0.3704 -0.3672 -0.3586 -0.3557 -0.3539 -0.3503 -0.3472 -0.3441 -0.3394 -0.3341 -0.2865 -0.2811 -0.2759 -0.2381 -0.2186 -0.2178 -0.2171 -0.2051 -0.1446 -0.1442 -0.1441 -0.1429 -0.0203 -0.0178 -0.0168 -0.0013 0.0123 0.0128 0.0163 0.0212 0.0235 0.1940 0.1960 0.2227 0.2242 0.2675 0.2905 0.2931 0.2962 0.3546 0.3632 0.3780 0.3800 0.4057 0.4062 0.4084 0.4140 0.4184 0.4909 0.4995 0.5002 0.5055 0.5235 0.5280 0.6092 0.6191 0.6240 0.6287 0.6295 0.6326 0.6352 0.6938 0.6953 0.7069 0.7236 0.8246 0.8318 0.8334 0.8489 0.8501 0.8565 0.8620 0.8754 0.9615 0.9625 1.0480 1.0916 1.1630 1.1798 1.1882 1.2067 1.2080 1.2195 1.2255 1.2308 1.2316 1.2316 1.2326 1.2677 1.2698 1.2754 1.2915 1.2918 1.3116 1.3124 1.3247 1.3555 1.3915 1.3930 1.3948 1.3977 1.4042 1.4065 1.4290 1.4656 1.4706 1.4842 1.5077 1.5118 1.5162 1.5341 1.5384 1.5397 1.5444 1.5756 1.5929 1.5938 1.5967 1.6330 1.6355 1.6380 1.6425 1.6506 1.6720 1.6794 1.6860 1.6912 1.7236 1.7381 1.7387 1.7395 1.7532 1.7970 1.8032 1.8440 1.8490 1.8616 1.8640 1.8807 1.9433 1.9696 1.9749 1.9928 1.9999 2.0012 2.0058 2.0080 2.0098 2.0207 2.0227 2.0373 2.0841 2.0868 2.0910 2.1420 2.1743 2.2107 2.2865 2.3314 2.3341 2.3585 2.3830 2.3852 2.3874 2.3969 2.4055 2.4075 2.4132 2.4160 2.4227 2.4279 2.4398 2.4405 2.4659 2.4664 2.5191 2.5409 2.5432 2.5433 2.5474 2.5480 2.5550 2.6333 2.6598 2.6673 2.6699 2.6906 2.6931 2.6982 2.7001 2.7029 2.7065 2.8355 2.8718 2.8765 2.9071 2.9797 3.0083 3.0810 3.0951 3.0958 3.1266 3.3305 3.5527 3.5628 3.5639 3.6312 3.7898 3.7935 3.7949 3.8116 4.0768 4.0818 4.0927 4.2249 4.3489 5.1653 5.2184 5.2394 5.4631 5.5035 5.5322 5.7594 6.0691 6.5210 6.6290 6.8065 6.8235 6.8596 6.9676 7.0586 7.1000 7.1001 7.1078 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5596 -13.5318 -7.3291 -6.9866 -6.3554 -5.9067 -5.3870 -5.3189 -4.4286 -4.0663 -3.5626 -3.5583 -3.2110 -2.9241 -2.8626 -2.8516 -2.8471 -2.6857 -2.5381 -2.4564 -2.4552 -2.4035 -2.0629 -2.0593 -2.0342 -2.0167 -1.9803 -1.8900 -1.8432 -1.8016 -1.7883 -1.7779 -1.6388 -1.6190 -1.4650 -1.3542 -1.3410 -1.3331 -1.3250 -1.3056 -1.2293 -1.1920 -1.1860 -1.1851 -1.1675 -1.1594 -1.1090 -0.9916 -0.9803 -0.9316 -0.9280 -0.9124 -0.8914 -0.8878 -0.8849 -0.8774 -0.8697 -0.8231 -0.8189 -0.7964 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1.9181 1.9407 1.9438 1.9545 1.9831 1.9851 2.0093 2.0109 2.0299 2.0509 2.0584 2.0717 2.0764 2.0804 2.0882 2.0912 2.0948 2.1066 2.1316 2.1741 2.1853 2.2262 2.2287 2.2364 2.2397 2.2509 2.2711 2.2769 2.2823 2.2893 2.2995 2.3066 2.3088 2.3201 2.3274 2.3401 2.3596 2.3917 2.3951 2.4098 2.4309 2.4459 2.4547 2.4554 2.4650 2.4680 2.4748 2.4860 2.5088 2.5122 2.5472 2.5534 2.5569 2.5759 2.6211 2.6722 2.6975 2.7023 2.7438 2.7948 2.8016 2.8138 2.8258 2.8306 2.9278 2.9416 2.9432 2.9959 3.0392 3.1622 3.3328 3.6928 3.7543 3.8459 4.0175 4.0211 4.0462 4.2476 4.4758 4.8594 4.9519 5.0706 5.2428 5.3214 5.3351 5.4059 5.4847 5.5620 5.7751 5.9522 6.2001 6.3089 6.4350 6.7636 6.8726 6.9098 7.0120 7.0700 7.1644 7.3585 7.4101 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5594 -13.5326 -7.3299 -6.9859 -6.0227 -5.8678 -5.0701 -5.0094 -5.0020 -4.1643 -4.1486 -4.1074 -3.7840 -3.4051 -3.0732 -3.0001 -2.6454 -2.4848 -2.3264 -2.2402 -2.2259 -1.8337 -1.8265 -1.8237 -1.8153 -1.7956 -1.7582 -1.7442 -1.7348 -1.7047 -1.6961 -1.6522 -1.6120 -1.5816 -1.3386 -1.3341 -1.3241 -1.3097 -1.2941 -1.2918 -1.2153 -1.2020 -1.1674 -1.1443 -1.1387 -1.1198 -1.1071 -1.0872 -1.0787 -1.0714 -1.0621 -1.0298 -0.9575 -0.9567 -0.9351 -0.9124 -0.8917 -0.8829 -0.8768 -0.8011 -0.7572 -0.7545 -0.7510 -0.7051 -0.7026 -0.6751 -0.6177 -0.5880 -0.5642 -0.5485 -0.4419 -0.4382 -0.4190 -0.3960 -0.3906 -0.3522 -0.3456 -0.3435 -0.2889 -0.2652 -0.2419 -0.1988 -0.1953 -0.1835 -0.1359 -0.1240 -0.0434 -0.0408 0.0100 0.0136 0.0470 0.0478 0.0978 0.0981 0.1698 0.2109 0.2363 0.2428 0.2521 0.2683 0.2822 0.2847 0.3030 0.3046 0.3313 0.3841 0.3971 0.3996 0.4048 0.4217 0.4250 0.4272 0.4320 0.4409 0.4792 0.4911 0.5373 0.6146 0.6270 0.6287 0.6467 0.6487 0.6783 0.6962 0.7010 0.7114 0.7173 0.7182 0.7371 0.7486 0.8018 0.8101 0.8321 0.8404 0.8487 0.8605 0.8693 0.8702 0.8743 0.8927 0.9119 0.9667 0.9936 1.0009 1.0060 1.0132 1.0228 1.0299 1.0392 1.0433 1.0516 1.0754 1.0829 1.1059 1.1320 1.1368 1.1404 1.1607 1.2490 1.2636 1.2965 1.2983 1.3150 1.3285 1.3390 1.3437 1.3456 1.3522 1.3701 1.3916 1.3934 1.4464 1.4530 1.4671 1.4680 1.4838 1.5061 1.5325 1.5393 1.5408 1.5452 1.6018 1.6070 1.6111 1.6164 1.6264 1.6370 1.7087 1.7499 1.7509 1.7556 1.7577 1.7743 1.7952 1.8000 1.8056 1.8170 1.8239 1.8292 1.8501 1.8518 1.8943 1.9217 1.9388 1.9424 1.9726 1.9766 1.9851 2.0145 2.0349 2.0383 2.0410 2.0493 2.0541 2.0735 2.0787 2.0882 2.0983 2.1190 2.1249 2.1452 2.1814 2.1850 2.2058 2.2579 2.2714 2.2881 2.3139 2.3348 2.3608 2.3663 2.3739 2.3842 2.3914 2.4018 2.4152 2.4178 2.4193 2.4235 2.4347 2.4567 2.5016 2.5063 2.5157 2.5217 2.5350 2.5406 2.5457 2.5530 2.5609 2.5636 2.5778 2.5842 2.5966 2.6016 2.6214 2.6283 2.6706 2.6793 2.6944 2.9086 2.9230 3.0341 3.0366 3.0542 3.3400 3.6072 3.6282 4.0531 4.0642 4.1148 4.2386 4.3217 4.3386 4.5020 4.5464 4.5600 4.5687 4.5768 4.7379 4.7440 4.7864 5.4612 5.5682 5.7393 5.7781 5.7981 5.8145 5.8866 6.1388 6.2328 6.2366 6.3061 6.5940 6.6594 6.6845 6.7398 6.7999 7.0293 7.0505 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5595 -13.5327 -7.3281 -6.9883 -6.3542 -5.8901 -5.3891 -5.3229 -4.4341 -4.0706 -3.5611 -3.5565 -3.2269 -2.9023 -2.8632 -2.8494 -2.8470 -2.6983 -2.5330 -2.4561 -2.4544 -2.3960 -2.0632 -2.0588 -2.0341 -2.0174 -1.9918 -1.8903 -1.8402 -1.8024 -1.7845 -1.7743 -1.6389 -1.6195 -1.4620 -1.3546 -1.3428 -1.3335 -1.3267 -1.3098 -1.2298 -1.1925 -1.1870 -1.1860 -1.1636 -1.1611 -1.1102 -0.9909 -0.9820 -0.9326 -0.9269 -0.9117 -0.8927 -0.8876 -0.8853 -0.8770 -0.8679 -0.8217 -0.8191 -0.7986 -0.7838 -0.7811 -0.7180 -0.6110 -0.5882 -0.5647 -0.4933 -0.4702 -0.4613 -0.4535 -0.4329 -0.3994 -0.3953 -0.3738 -0.3534 -0.3503 -0.3431 -0.3355 -0.3094 -0.2378 -0.1246 -0.1041 -0.1006 -0.0744 -0.0667 -0.0621 -0.0463 -0.0276 0.0106 0.0217 0.0251 0.0418 0.0595 0.0609 0.0642 0.0697 0.1531 0.1572 0.1860 0.2120 0.3160 0.3273 0.3400 0.3447 0.3505 0.3575 0.3697 0.3773 0.4002 0.4055 0.4102 0.4130 0.4571 0.4720 0.5002 0.5200 0.5250 0.5270 0.5767 0.5821 0.6136 0.6158 0.6213 0.6271 0.6618 0.6752 0.6856 0.6965 0.6990 0.7203 0.7997 0.8231 0.8267 0.8460 0.8601 0.8626 0.8676 0.9005 0.9660 0.9692 0.9720 1.0026 1.0149 1.0282 1.0285 1.0390 1.0595 1.0625 1.0705 1.0776 1.0915 1.1126 1.1292 1.1398 1.1484 1.2189 1.2281 1.2382 1.2401 1.2441 1.2599 1.2878 1.2905 1.2940 1.3067 1.3173 1.3849 1.3903 1.3918 1.4147 1.4299 1.4361 1.4523 1.4607 1.4896 1.5042 1.5316 1.5730 1.5875 1.5921 1.5966 1.6116 1.6342 1.6700 1.6893 1.6914 1.7085 1.7151 1.7283 1.7526 1.7579 1.7859 1.8099 1.8355 1.8411 1.8685 1.8824 1.8845 1.8944 1.9181 1.9408 1.9453 1.9529 1.9810 1.9871 2.0076 2.0110 2.0259 2.0505 2.0575 2.0712 2.0756 2.0782 2.0868 2.0924 2.0946 2.1145 2.1331 2.1739 2.1848 2.2264 2.2278 2.2376 2.2395 2.2524 2.2696 2.2756 2.2816 2.2912 2.2953 2.3068 2.3136 2.3181 2.3273 2.3401 2.3602 2.3904 2.3963 2.4066 2.4303 2.4459 2.4544 2.4564 2.4653 2.4678 2.4749 2.4857 2.5088 2.5140 2.5478 2.5538 2.5573 2.5762 2.6233 2.6682 2.6990 2.7046 2.7437 2.7946 2.8022 2.8144 2.8251 2.8298 2.9243 2.9408 2.9447 2.9975 3.0436 3.1548 3.3361 3.6996 3.7419 3.8471 3.9949 4.0188 4.0554 4.2335 4.4780 4.8714 4.9366 5.0740 5.2436 5.3170 5.3324 5.3440 5.5085 5.5786 5.7453 5.9478 6.1994 6.2844 6.4058 6.7630 6.8841 6.9343 7.0041 7.1044 7.2366 7.3488 7.4039 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5594 -13.5326 -7.3298 -6.9859 -6.0201 -5.8708 -5.0733 -5.0079 -5.0009 -4.1579 -4.1489 -4.1089 -3.7891 -3.4094 -3.0524 -3.0030 -2.6736 -2.4772 -2.3198 -2.2421 -2.2201 -1.8348 -1.8276 -1.8229 -1.8154 -1.7992 -1.7580 -1.7442 -1.7318 -1.7069 -1.6942 -1.6495 -1.6121 -1.5814 -1.3371 -1.3361 -1.3232 -1.3097 -1.2952 -1.2903 -1.2138 -1.2037 -1.1699 -1.1432 -1.1394 -1.1197 -1.1084 -1.0872 -1.0799 -1.0720 -1.0617 -1.0277 -0.9579 -0.9560 -0.9362 -0.9122 -0.8911 -0.8840 -0.8752 -0.8014 -0.7566 -0.7562 -0.7515 -0.7062 -0.7030 -0.6730 -0.6174 -0.5793 -0.5656 -0.5535 -0.4423 -0.4410 -0.4183 -0.3946 -0.3929 -0.3520 -0.3458 -0.3419 -0.2890 -0.2640 -0.2415 -0.2007 -0.1950 -0.1838 -0.1390 -0.1222 -0.0437 -0.0404 0.0105 0.0129 0.0459 0.0492 0.0978 0.0979 0.1703 0.2107 0.2366 0.2418 0.2523 0.2694 0.2831 0.2848 0.3032 0.3044 0.3306 0.3830 0.3980 0.3999 0.4031 0.4220 0.4250 0.4282 0.4304 0.4421 0.4806 0.4896 0.5365 0.6138 0.6265 0.6293 0.6424 0.6536 0.6810 0.6967 0.6984 0.7120 0.7165 0.7172 0.7399 0.7499 0.8038 0.8110 0.8309 0.8422 0.8492 0.8614 0.8695 0.8702 0.8741 0.8944 0.9053 0.9593 0.9937 1.0014 1.0082 1.0143 1.0194 1.0339 1.0418 1.0425 1.0516 1.0783 1.0902 1.1005 1.1325 1.1373 1.1403 1.1611 1.2454 1.2639 1.2945 1.2985 1.3126 1.3320 1.3393 1.3436 1.3465 1.3514 1.3721 1.3917 1.3935 1.4456 1.4484 1.4667 1.4701 1.4816 1.5075 1.5334 1.5404 1.5406 1.5436 1.6018 1.6085 1.6096 1.6144 1.6257 1.6344 1.7018 1.7501 1.7528 1.7550 1.7571 1.7715 1.7966 1.8023 1.8050 1.8194 1.8229 1.8302 1.8503 1.8536 1.8965 1.9220 1.9379 1.9428 1.9761 1.9823 1.9868 2.0159 2.0324 2.0375 2.0422 2.0460 2.0508 2.0644 2.0852 2.0886 2.0984 2.1160 2.1246 2.1452 2.1818 2.1862 2.2047 2.2605 2.2720 2.2883 2.3123 2.3358 2.3604 2.3675 2.3741 2.3872 2.3901 2.4010 2.4155 2.4173 2.4196 2.4215 2.4344 2.4561 2.5032 2.5070 2.5143 2.5227 2.5338 2.5407 2.5450 2.5533 2.5614 2.5642 2.5772 2.5844 2.5958 2.6029 2.6184 2.6277 2.6706 2.6793 2.6911 2.9084 2.9280 3.0330 3.0362 3.0545 3.3316 3.6079 3.6260 4.0545 4.0631 4.1216 4.2669 4.3255 4.3382 4.5024 4.5492 4.5533 4.5744 4.5749 4.7168 4.7445 4.7601 5.4690 5.6070 5.7615 5.7872 5.7954 5.8135 5.9200 6.1148 6.2293 6.2366 6.2772 6.5073 6.6748 6.6877 6.7399 6.8153 7.0417 7.0557 the Fermi energy is 2.3499 ev ! total energy = -4875.93430943 Ry Harris-Foulkes estimate = -4875.93430943 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70799.05594384 Ry hartree contribution = 35936.99632300 Ry xc contribution = -2022.13722800 Ry ewald contribution = 32010.58108346 Ry Dispersion Correction = -2.25716743 Ry smearing contrib. (-TS) = -0.06137662 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell convergence has been achieved in 47 iterations negative rho (up, down): 6.206E-04 4.894E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00004301 0.00036694 0.00788464 atom 2 type 1 force = -0.00040208 -0.00002979 0.00786830 atom 3 type 1 force = -0.00016119 0.00009727 0.00607337 atom 4 type 1 force = -0.00000222 -0.00002062 0.00737875 atom 5 type 1 force = -0.00066959 0.00010927 -0.01521666 atom 6 type 1 force = 0.00001984 0.00122820 -0.01546339 atom 7 type 1 force = -0.00107936 -0.00075393 0.00028622 atom 8 type 1 force = -0.00068274 0.00080287 -0.00111995 atom 9 type 1 force = -0.00099630 -0.00019021 -0.00241868 atom 10 type 1 force = 0.00034493 0.00037272 -0.00198870 atom 11 type 1 force = 0.00074287 -0.00092995 0.00044129 atom 12 type 1 force = -0.00017579 0.00141263 -0.00099854 atom 13 type 1 force = -0.00000869 -0.00037000 0.00787985 atom 14 type 1 force = 0.00022390 0.00003752 0.00785557 atom 15 type 1 force = -0.00015911 -0.00008480 0.00606639 atom 16 type 1 force = 0.00002015 0.00010608 0.00617408 atom 17 type 1 force = -0.00096635 0.00058615 -0.01555951 atom 18 type 1 force = -0.00090415 0.00032806 -0.01491294 atom 19 type 1 force = 0.00092693 -0.00033166 0.00129973 atom 20 type 1 force = 0.00150875 0.00034151 0.00107305 atom 21 type 1 force = -0.00045329 0.00101494 -0.00011713 atom 22 type 1 force = -0.00043944 -0.00077282 0.00033531 atom 23 type 1 force = 0.00084668 -0.00030092 0.00129325 atom 24 type 1 force = 0.00006512 0.00102713 -0.00132436 atom 25 type 1 force = -0.00000361 -0.00024998 0.00787638 atom 26 type 1 force = 0.00036756 0.00001520 0.00783283 atom 27 type 1 force = 0.00008222 0.00007040 0.00617636 atom 28 type 1 force = 0.00000518 -0.00001858 0.00612006 atom 29 type 1 force = 0.00004515 0.00072428 -0.01458442 atom 30 type 1 force = -0.00046332 0.00108936 -0.01500590 atom 31 type 1 force = -0.00043997 -0.00220069 0.00103281 atom 32 type 1 force = -0.00107261 0.00065043 0.00148404 atom 33 type 1 force = 0.00132302 -0.00193670 -0.00279062 atom 34 type 1 force = 0.00057249 -0.00033444 0.00049012 atom 35 type 1 force = -0.00183733 -0.00194897 0.00328602 atom 36 type 1 force = 0.00130578 -0.00075414 0.00062668 atom 37 type 1 force = -0.00001531 0.00026961 0.00779743 atom 38 type 1 force = -0.00028667 0.00004730 0.00784139 atom 39 type 1 force = 0.00007641 -0.00006282 0.00607307 atom 40 type 1 force = -0.00003360 0.00010816 0.00617686 atom 41 type 1 force = -0.00077520 0.00083397 -0.01498227 atom 42 type 1 force = -0.00094198 0.00073807 -0.01515433 atom 43 type 1 force = 0.00161035 -0.00159109 0.00147291 atom 44 type 1 force = 0.00115811 -0.00094742 0.00027902 atom 45 type 1 force = -0.00116216 -0.00114041 0.00195833 atom 46 type 1 force = 0.00057150 0.00263183 0.00064000 atom 47 type 1 force = -0.00187960 0.00112576 0.00094371 atom 48 type 1 force = 0.00061513 0.00188588 0.00047100 atom 49 type 2 force = -0.00378842 0.00075984 -0.00419380 atom 50 type 2 force = 0.00533753 0.00129164 -0.00327744 atom 51 type 3 force = 0.00281645 0.00224126 0.00285428 atom 52 type 3 force = 0.00109874 -0.00125698 0.00138171 atom 53 type 3 force = 0.00217289 -0.00550192 0.00667671 atom 54 type 3 force = -0.00410059 -0.00058543 -0.00229287 Total force = 0.017688 Total SCF correction = 0.000040 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.206E-04 4.894E-04 total stress (Ry/bohr**3) (kbar) P= -27.10 -0.00024577 0.00000072 0.00000653 -36.15 0.11 0.96 0.00000072 -0.00024643 -0.00000553 0.11 -36.25 -0.81 0.00000653 -0.00000553 -0.00006041 0.96 -0.81 -8.89 number of scf cycles = 68 number of bfgs steps = 67 energy old = -4875.9339979859 Ry energy new = -4875.9343094313 Ry CASE: energy _new < energy _old new trust radius = 0.0544812711 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.760022403 3.522502949 5.208055228 Ni 3.510046955 1.767684550 5.208767452 Ni 3.509120600 3.513027871 6.935127163 Ni 1.763940136 1.775865542 6.932044231 Ni 1.728243075 3.566512144 8.576960642 Ni 3.514543000 1.767321303 8.710972897 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.758919836 7.046899800 5.201429106 Ni 3.509028763 5.280256725 5.200732003 Ni 3.510255482 7.055024472 6.923146221 Ni 1.759393349 5.289281968 6.900535302 Ni 1.715209806 7.029051667 8.570081968 Ni 3.511900379 5.297910248 8.600429770 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.268532552 3.524974939 5.202526619 Ni 7.034146316 1.770250552 5.200783968 Ni 7.022364466 3.530260568 6.905453171 Ni 5.242840151 1.772382428 6.915946580 Ni 5.285820762 3.545588888 8.582328123 Ni 7.008335543 1.770424447 8.574173824 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.262194638 7.045916344 5.199556478 Ni 7.027762701 5.283656299 5.199720462 Ni 7.023723215 7.050631724 6.886346061 Ni 5.256920508 5.279849286 6.899638564 Ni 5.291715071 7.029973777 8.570087162 Ni 7.015854176 5.290080371 8.581890639 N 3.383285866 1.584234315 10.715363384 N 2.251478345 2.276285008 11.321261619 H 4.243905226 1.976714497 11.107488115 H 3.374037310 0.568060046 10.882999707 H 2.000792476 1.820753738 12.209220353 H 1.467870777 2.104554138 10.667666390 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001032 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001032 negative rho (up, down): 6.279E-04 4.974E-04 total cpu time spent up to now is 9651.3 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.631E-04 5.153E-04 total cpu time spent up to now is 9673.3 secs total energy = -4875.93448598 Ry Harris-Foulkes estimate = -4875.93458089 Ry estimated scf accuracy < 0.00064907 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.0 negative rho (up, down): 6.595E-04 5.109E-04 total cpu time spent up to now is 9681.4 secs total energy = -4875.93429616 Ry Harris-Foulkes estimate = -4875.93476492 Ry estimated scf accuracy < 0.01027219 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 1.3 negative rho (up, down): 6.639E-04 5.165E-04 total cpu time spent up to now is 9688.8 secs total energy = -4875.93442418 Ry Harris-Foulkes estimate = -4875.93464887 Ry estimated scf accuracy < 0.00971157 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 1.0 negative rho (up, down): 6.726E-04 5.275E-04 total cpu time spent up to now is 9696.0 secs total energy = -4875.93446711 Ry Harris-Foulkes estimate = -4875.93460187 Ry estimated scf accuracy < 0.01097048 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 1.0 negative rho (up, down): 6.579E-04 5.142E-04 total cpu time spent up to now is 9703.1 secs total energy = -4875.93450395 Ry Harris-Foulkes estimate = -4875.93458307 Ry estimated scf accuracy < 0.00526142 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 1.0 negative rho (up, down): 6.298E-04 4.926E-04 total cpu time spent up to now is 9710.2 secs total energy = -4875.93450521 Ry Harris-Foulkes estimate = -4875.93460116 Ry estimated scf accuracy < 0.00180077 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.0 negative rho (up, down): 6.272E-04 4.915E-04 total cpu time spent up to now is 9718.1 secs total energy = -4875.93454240 Ry Harris-Foulkes estimate = -4875.93458394 Ry estimated scf accuracy < 0.00072769 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 1.0 negative rho (up, down): 6.256E-04 4.906E-04 total cpu time spent up to now is 9725.2 secs total energy = -4875.93456393 Ry Harris-Foulkes estimate = -4875.93456809 Ry estimated scf accuracy < 0.00005804 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.909E-04 total cpu time spent up to now is 9732.3 secs total energy = -4875.93456473 Ry Harris-Foulkes estimate = -4875.93457186 Ry estimated scf accuracy < 0.00014414 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.898E-04 total cpu time spent up to now is 9739.4 secs total energy = -4875.93456675 Ry Harris-Foulkes estimate = -4875.93457128 Ry estimated scf accuracy < 0.00006559 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.0 negative rho (up, down): 6.224E-04 4.901E-04 total cpu time spent up to now is 9746.5 secs total energy = -4875.93456951 Ry Harris-Foulkes estimate = -4875.93457028 Ry estimated scf accuracy < 0.00001790 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 2.0 negative rho (up, down): 6.219E-04 4.901E-04 total cpu time spent up to now is 9754.3 secs total energy = -4875.93456929 Ry Harris-Foulkes estimate = -4875.93457123 Ry estimated scf accuracy < 0.00002997 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.903E-04 total cpu time spent up to now is 9761.3 secs total energy = -4875.93456985 Ry Harris-Foulkes estimate = -4875.93457137 Ry estimated scf accuracy < 0.00007077 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.213E-04 4.900E-04 total cpu time spent up to now is 9768.5 secs total energy = -4875.93457045 Ry Harris-Foulkes estimate = -4875.93457113 Ry estimated scf accuracy < 0.00001507 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.900E-04 total cpu time spent up to now is 9775.6 secs total energy = -4875.93456903 Ry Harris-Foulkes estimate = -4875.93457288 Ry estimated scf accuracy < 0.00047072 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.898E-04 total cpu time spent up to now is 9782.8 secs total energy = -4875.93457080 Ry Harris-Foulkes estimate = -4875.93457122 Ry estimated scf accuracy < 0.00000736 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 9789.9 secs total energy = -4875.93457093 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000265 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 9797.1 secs total energy = -4875.93457100 Ry Harris-Foulkes estimate = -4875.93457109 Ry estimated scf accuracy < 0.00000162 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.899E-04 total cpu time spent up to now is 9804.3 secs total energy = -4875.93457104 Ry Harris-Foulkes estimate = -4875.93457111 Ry estimated scf accuracy < 0.00000134 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 1.5 negative rho (up, down): 6.207E-04 4.899E-04 total cpu time spent up to now is 9812.1 secs total energy = -4875.93457106 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000044 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.898E-04 total cpu time spent up to now is 9819.2 secs total energy = -4875.93457107 Ry Harris-Foulkes estimate = -4875.93457111 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.898E-04 total cpu time spent up to now is 9826.3 secs total energy = -4875.93457108 Ry Harris-Foulkes estimate = -4875.93457111 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.898E-04 total cpu time spent up to now is 9833.6 secs total energy = -4875.93457108 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.897E-04 total cpu time spent up to now is 9840.8 secs total energy = -4875.93457108 Ry Harris-Foulkes estimate = -4875.93457111 Ry estimated scf accuracy < 0.00000101 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.897E-04 total cpu time spent up to now is 9847.9 secs total energy = -4875.93457107 Ry Harris-Foulkes estimate = -4875.93457112 Ry estimated scf accuracy < 0.00000484 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.897E-04 total cpu time spent up to now is 9855.1 secs total energy = -4875.93457109 Ry Harris-Foulkes estimate = -4875.93457111 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.897E-04 total cpu time spent up to now is 9862.2 secs total energy = -4875.93457109 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.897E-04 total cpu time spent up to now is 9869.4 secs total energy = -4875.93457109 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.897E-04 total cpu time spent up to now is 9876.5 secs total energy = -4875.93457109 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9883.8 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9890.9 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9898.0 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9905.2 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9912.3 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9919.4 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000065 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9926.5 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9933.7 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9940.8 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.57E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 9948.0 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 9955.1 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 9962.2 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 9969.2 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 9976.3 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 8.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 9983.4 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 9990.5 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 9997.6 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.896E-04 total cpu time spent up to now is 10004.7 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10011.8 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10019.0 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10026.1 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10033.3 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10040.5 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10047.7 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10054.8 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10061.9 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10069.1 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10076.4 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.60E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10083.5 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 9.0E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10090.6 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 7.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10097.8 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10105.0 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 5.9E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10112.1 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 4.4E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10119.1 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 6.3E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10126.4 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10133.6 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10140.8 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10147.9 secs total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 5.4E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7298 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6620 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6646 constr: 0.0000 atom: 5 charge: 7.6880 magn: 0.6256 constr: 0.0000 atom: 6 charge: 7.6880 magn: 0.6294 constr: 0.0000 atom: 7 charge: 7.6941 magn: 0.6193 constr: 0.0000 atom: 8 charge: 7.6941 magn: 0.6317 constr: 0.0000 atom: 9 charge: 7.6879 magn: 0.6464 constr: 0.0000 atom: 10 charge: 7.6868 magn: 0.6518 constr: 0.0000 atom: 11 charge: 7.6833 magn: 0.7123 constr: 0.0000 atom: 12 charge: 7.6640 magn: 0.5966 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7314 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6616 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6543 constr: 0.0000 atom: 17 charge: 7.6881 magn: 0.6278 constr: 0.0000 atom: 18 charge: 7.6880 magn: 0.6177 constr: 0.0000 atom: 19 charge: 7.6937 magn: 0.6183 constr: 0.0000 atom: 20 charge: 7.6937 magn: 0.6323 constr: 0.0000 atom: 21 charge: 7.6877 magn: 0.6518 constr: 0.0000 atom: 22 charge: 7.6907 magn: 0.6466 constr: 0.0000 atom: 23 charge: 7.6676 magn: 0.7039 constr: 0.0000 atom: 24 charge: 7.6776 magn: 0.7031 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7324 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6617 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6556 constr: 0.0000 atom: 29 charge: 7.6879 magn: 0.6186 constr: 0.0000 atom: 30 charge: 7.6877 magn: 0.6313 constr: 0.0000 atom: 31 charge: 7.6945 magn: 0.6188 constr: 0.0000 atom: 32 charge: 7.6931 magn: 0.6326 constr: 0.0000 atom: 33 charge: 7.6918 magn: 0.6456 constr: 0.0000 atom: 34 charge: 7.6889 magn: 0.6386 constr: 0.0000 atom: 35 charge: 7.6789 magn: 0.7133 constr: 0.0000 atom: 36 charge: 7.6675 magn: 0.6852 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7330 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6609 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6536 constr: 0.0000 atom: 41 charge: 7.6878 magn: 0.6204 constr: 0.0000 atom: 42 charge: 7.6880 magn: 0.6198 constr: 0.0000 atom: 43 charge: 7.6935 magn: 0.6180 constr: 0.0000 atom: 44 charge: 7.6933 magn: 0.6322 constr: 0.0000 atom: 45 charge: 7.6894 magn: 0.6433 constr: 0.0000 atom: 46 charge: 7.6915 magn: 0.6446 constr: 0.0000 atom: 47 charge: 7.6770 magn: 0.7130 constr: 0.0000 atom: 48 charge: 7.6792 magn: 0.7190 constr: 0.0000 atom: 49 charge: 0.8980 magn: 0.0040 constr: 0.0000 atom: 50 charge: 0.7371 magn: -0.0004 constr: 0.0000 atom: 51 charge: 0.1257 magn: -0.0003 constr: 0.0000 atom: 52 charge: 0.5564 magn: 0.0007 constr: 0.0000 atom: 53 charge: 0.1177 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.5344 magn: -0.0006 constr: 0.0000 total cpu time spent up to now is 10155.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5500 -13.5002 -7.3285 -6.9692 -6.6587 -5.9109 -5.6429 -4.3463 -3.8325 -3.8248 -3.8220 -3.8158 -3.1331 -3.0610 -3.0594 -3.0512 -2.9621 -2.6854 -2.5697 -2.5625 -2.5555 -2.5543 -2.3784 -2.3519 -2.3491 -2.2953 -2.2947 -2.2771 -2.2377 -2.2375 -2.1541 -2.1534 -2.1489 -2.0736 -1.9007 -1.8893 -1.8862 -1.8510 -1.8504 -1.6696 -1.6167 -1.6111 -1.6107 -1.5455 -1.5023 -1.5013 -1.4983 -1.4762 -1.4744 -1.4625 -1.3576 -1.3561 -1.3483 -1.3456 -1.3250 -1.3172 -1.1529 -1.0630 -1.0625 -1.0601 -1.0550 -1.0525 -1.0521 -1.0426 -1.0390 -0.9203 -0.9149 -0.9136 -0.9088 -0.9070 -0.9065 -0.8915 -0.8907 -0.8855 -0.8786 -0.8320 -0.8292 -0.8279 -0.8226 -0.8042 -0.8029 -0.8018 -0.7747 -0.7008 -0.7007 -0.6995 -0.6967 -0.6265 -0.6143 -0.5309 -0.5285 -0.5261 -0.5009 -0.4718 -0.4709 -0.4669 -0.4650 -0.3342 -0.3299 -0.3282 -0.3240 -0.3052 -0.2774 -0.2750 -0.2580 -0.2475 -0.1908 -0.1758 -0.1741 -0.1727 -0.1689 -0.1680 -0.1615 -0.1579 -0.1155 -0.1081 -0.1053 -0.0938 -0.0682 -0.0591 -0.0496 -0.0424 -0.0395 0.0414 0.0483 0.0578 0.0604 0.0669 0.0723 0.0908 0.1084 0.2059 0.2075 0.2099 0.2348 0.2482 0.2491 0.3996 0.4047 0.4077 0.4269 0.4354 0.4831 0.5112 0.5118 0.5120 0.5121 0.5335 0.5355 0.5627 0.5704 0.5762 0.5843 0.5921 0.5994 0.6005 0.6177 0.6244 0.6781 0.6799 0.7063 0.7301 0.7317 0.7385 0.7662 0.7877 0.7891 0.7918 0.8011 0.8201 0.8267 0.8276 0.8289 0.8296 0.8582 0.8620 0.8922 0.8959 0.9051 0.9173 0.9187 0.9211 0.9298 0.9325 0.9821 1.0032 1.0035 1.0058 1.0206 1.0303 1.0309 1.0416 1.0559 1.0848 1.0860 1.0867 1.0940 1.1504 1.1820 1.1956 1.2014 1.2363 1.2391 1.2543 1.2561 1.2598 1.2607 1.2645 1.2683 1.2706 1.2767 1.3610 1.4140 1.4183 1.4206 1.4358 1.4558 1.4573 1.4613 1.4847 1.5208 1.5325 1.5696 1.5707 1.5978 1.6049 1.6069 1.6081 1.6178 1.6245 1.6254 1.6602 1.6612 1.6855 1.6934 1.6974 1.7513 1.7566 1.7610 1.7745 1.7762 1.7771 1.7828 1.7875 1.7925 1.7930 1.8099 1.8827 1.8850 1.8870 1.8876 1.9030 1.9042 1.9077 1.9104 1.9277 1.9318 1.9889 2.1665 2.1672 2.5060 2.5132 2.5169 2.5498 2.5585 2.5702 2.5798 2.6724 3.1336 3.1439 3.1458 3.1567 3.2506 3.2887 3.2997 3.3205 3.3254 3.6413 3.6485 3.6577 3.8559 4.3216 5.1362 5.1866 5.2003 5.2268 5.2674 5.2822 5.5364 6.0771 6.4878 6.5619 6.7113 6.7370 6.7667 6.8687 6.8983 6.8985 6.9220 7.0803 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5499 -13.5003 -7.3303 -6.9638 -6.3110 -5.8755 -5.3449 -5.2800 -4.3994 -4.0436 -3.5759 -3.5707 -3.2218 -2.9947 -2.9498 -2.9371 -2.9219 -2.7706 -2.6788 -2.6705 -2.6270 -2.5813 -2.3862 -2.3702 -2.3337 -2.2466 -2.2152 -2.1701 -2.1653 -2.0526 -2.0378 -2.0285 -2.0125 -1.9733 -1.8334 -1.7863 -1.7732 -1.7473 -1.7388 -1.7055 -1.6905 -1.6834 -1.6713 -1.5777 -1.5487 -1.4855 -1.4597 -1.4546 -1.4493 -1.4450 -1.4331 -1.4185 -1.3932 -1.3517 -1.3470 -1.3341 -1.3111 -1.2991 -1.2698 -1.2552 -1.2526 -1.2393 -1.1870 -1.1740 -1.1612 -1.0869 -1.0081 -1.0004 -0.9313 -0.9250 -0.8869 -0.8781 -0.8756 -0.8728 -0.8634 -0.8620 -0.8586 -0.8479 -0.8047 -0.6972 -0.6946 -0.6481 -0.6426 -0.6129 -0.5936 -0.5897 -0.5674 -0.5585 -0.5073 -0.4949 -0.4735 -0.4707 -0.4691 -0.4634 -0.4455 -0.4353 -0.4184 -0.4017 -0.3631 -0.3322 -0.3266 -0.2585 -0.2233 -0.2185 -0.1972 -0.1959 -0.1887 -0.1795 -0.1676 -0.1638 -0.1578 -0.1474 -0.1148 -0.1005 -0.0693 -0.0534 -0.0454 -0.0227 -0.0174 0.0099 0.0225 0.0356 0.0428 0.0467 0.0483 0.0549 0.0857 0.0990 0.1477 0.1580 0.1713 0.1751 0.1842 0.1955 0.2075 0.2100 0.2371 0.2405 0.2553 0.3460 0.3571 0.3752 0.3839 0.3973 0.4027 0.4119 0.4166 0.4220 0.4247 0.4458 0.4556 0.4583 0.4889 0.4921 0.5571 0.6120 0.6187 0.6317 0.6413 0.6478 0.6561 0.6593 0.6683 0.6703 0.6736 0.6837 0.6964 0.7213 0.8035 0.8149 0.8207 0.8216 0.8641 0.8684 0.8737 0.8846 0.9401 0.9452 0.9481 0.9627 0.9773 0.9955 1.0213 1.0382 1.0439 1.0670 1.0675 1.0825 1.1322 1.1439 1.1632 1.1709 1.1777 1.1909 1.2033 1.2048 1.2157 1.2281 1.2346 1.2432 1.2580 1.2718 1.2954 1.3010 1.3058 1.3147 1.3172 1.3250 1.3384 1.3959 1.4030 1.4148 1.4182 1.4270 1.4311 1.4354 1.4417 1.4710 1.4898 1.4909 1.5183 1.5208 1.5268 1.5293 1.5676 1.5872 1.5922 1.5979 1.6002 1.6041 1.6199 1.6247 1.6284 1.6382 1.6463 1.6503 1.6635 1.6806 1.6856 1.7023 1.7060 1.7123 1.7148 1.7195 1.7219 1.7464 1.7464 1.7830 1.7861 1.7931 1.7956 1.8066 1.8293 1.8860 1.9051 1.9120 1.9405 1.9429 2.0065 2.1814 2.1879 2.2283 2.2349 2.3842 2.3906 2.4316 2.4696 2.4741 2.6567 2.8641 3.4159 3.4673 3.6263 3.6526 3.6696 3.7672 3.9734 4.1004 4.6397 4.7184 4.9749 4.9892 4.9957 5.0356 5.2305 5.2766 5.4041 5.6064 5.7591 6.0799 6.2672 6.4294 6.5674 6.7976 6.8540 6.9250 6.9836 7.0430 7.2304 7.2645 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5498 -13.5011 -7.3311 -6.9631 -5.9819 -5.8355 -5.0329 -4.9763 -4.9690 -4.1511 -4.1361 -4.1024 -3.7756 -3.4604 -3.1248 -3.0551 -2.7826 -2.6300 -2.4636 -2.4153 -2.3986 -2.1722 -2.1490 -2.1472 -2.1386 -2.0898 -2.0581 -2.0329 -2.0077 -1.9961 -1.9704 -1.9559 -1.9195 -1.8795 -1.7512 -1.7461 -1.7284 -1.7188 -1.6833 -1.6825 -1.6687 -1.6072 -1.5955 -1.5875 -1.5753 -1.5702 -1.5524 -1.5391 -1.5071 -1.5055 -1.4896 -1.4781 -1.4459 -1.4409 -1.4379 -1.4321 -1.3940 -1.3720 -1.3651 -1.3371 -1.2867 -1.2845 -1.1484 -1.1460 -1.1262 -1.1158 -1.0893 -1.0271 -1.0191 -0.9867 -0.9714 -0.9630 -0.9229 -0.9015 -0.8993 -0.8691 -0.8367 -0.8275 -0.7078 -0.6936 -0.6813 -0.6768 -0.6750 -0.6713 -0.6528 -0.6064 -0.5926 -0.5766 -0.5754 -0.5660 -0.5169 -0.5017 -0.4827 -0.4825 -0.3842 -0.3556 -0.3536 -0.2980 -0.2755 -0.2729 -0.2526 -0.2245 -0.2163 -0.2062 -0.1859 -0.1816 -0.1730 -0.1596 -0.1433 -0.1202 -0.1161 -0.1114 -0.1056 -0.1038 -0.0239 -0.0179 -0.0105 0.0056 0.0154 0.0277 0.0354 0.0394 0.0515 0.0634 0.0675 0.0913 0.0936 0.1045 0.1124 0.1293 0.1589 0.1673 0.1708 0.1801 0.1934 0.2111 0.2241 0.2288 0.2403 0.2544 0.3070 0.3511 0.3574 0.3620 0.3826 0.3961 0.3983 0.4322 0.4428 0.4511 0.4647 0.4682 0.4687 0.4707 0.4754 0.5029 0.5096 0.5623 0.6086 0.6229 0.6644 0.6729 0.6748 0.6872 0.6976 0.7083 0.7130 0.7148 0.7238 0.7280 0.7312 0.7687 0.7951 0.8144 0.8299 0.8432 0.8763 0.8887 0.8919 0.8935 0.9028 0.9734 0.9806 0.9844 0.9910 1.0037 1.0328 1.0607 1.0691 1.0736 1.1124 1.1206 1.1230 1.1288 1.1354 1.1405 1.1440 1.1465 1.1724 1.1901 1.1925 1.2354 1.2424 1.2972 1.2991 1.3084 1.3137 1.3179 1.3202 1.3520 1.3634 1.3729 1.3739 1.3771 1.3943 1.4053 1.4142 1.4254 1.4396 1.4421 1.4802 1.5057 1.5309 1.5434 1.5573 1.5617 1.6068 1.6279 1.6310 1.6456 1.6558 1.6645 1.6667 1.6702 1.6894 1.6965 1.6980 1.7035 1.7097 1.7180 1.7318 1.7557 1.7655 1.7716 1.7785 1.7833 1.7874 1.7882 1.7961 1.8043 1.8068 1.8115 1.8182 1.8218 1.8260 1.8537 1.8892 1.8974 1.9011 1.9615 2.3843 2.4568 2.4914 2.4933 2.6205 2.9638 3.1609 3.1821 3.5954 3.6029 3.8174 3.9216 3.9407 3.9534 4.1908 4.2236 4.2963 4.3235 4.3297 4.4704 4.4731 4.5722 5.3628 5.4295 5.5344 5.5465 5.5612 5.5996 5.6872 5.9583 5.9623 6.0572 6.2019 6.4505 6.4771 6.5614 6.6460 6.7698 6.8411 6.8554 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5499 -13.5012 -7.3293 -6.9654 -6.3098 -5.8595 -5.3472 -5.2837 -4.4048 -4.0478 -3.5734 -3.5700 -3.2378 -2.9764 -2.9505 -2.9331 -2.9216 -2.7796 -2.6778 -2.6705 -2.6301 -2.5664 -2.3860 -2.3709 -2.3299 -2.2463 -2.2221 -2.1734 -2.1671 -2.0530 -2.0378 -2.0288 -2.0126 -1.9658 -1.8295 -1.7866 -1.7726 -1.7477 -1.7389 -1.7060 -1.6968 -1.6841 -1.6721 -1.5763 -1.5527 -1.4869 -1.4605 -1.4555 -1.4489 -1.4449 -1.4292 -1.4192 -1.3931 -1.3520 -1.3479 -1.3359 -1.3110 -1.2979 -1.2699 -1.2572 -1.2514 -1.2414 -1.1890 -1.1742 -1.1623 -1.0868 -1.0079 -0.9998 -0.9314 -0.9274 -0.8864 -0.8791 -0.8747 -0.8739 -0.8648 -0.8610 -0.8568 -0.8483 -0.8047 -0.6996 -0.6945 -0.6486 -0.6412 -0.6127 -0.5933 -0.5834 -0.5677 -0.5526 -0.5057 -0.4987 -0.4733 -0.4702 -0.4692 -0.4610 -0.4435 -0.4384 -0.4184 -0.4041 -0.3624 -0.3309 -0.3257 -0.2582 -0.2231 -0.2205 -0.1992 -0.1962 -0.1905 -0.1798 -0.1671 -0.1635 -0.1588 -0.1497 -0.1106 -0.1016 -0.0721 -0.0539 -0.0430 -0.0227 -0.0178 0.0112 0.0211 0.0352 0.0426 0.0454 0.0501 0.0532 0.0867 0.0961 0.1445 0.1598 0.1709 0.1750 0.1862 0.1961 0.2064 0.2101 0.2391 0.2424 0.2551 0.3446 0.3556 0.3741 0.3843 0.3983 0.4026 0.4094 0.4138 0.4241 0.4260 0.4440 0.4561 0.4588 0.4902 0.4953 0.5543 0.6137 0.6239 0.6326 0.6415 0.6441 0.6574 0.6603 0.6692 0.6703 0.6731 0.6838 0.6962 0.7177 0.8027 0.8150 0.8201 0.8217 0.8617 0.8665 0.8732 0.8920 0.9379 0.9451 0.9480 0.9627 0.9787 0.9950 1.0222 1.0405 1.0425 1.0610 1.0720 1.0834 1.1314 1.1437 1.1633 1.1715 1.1784 1.1898 1.2046 1.2066 1.2161 1.2272 1.2343 1.2431 1.2522 1.2718 1.2942 1.3011 1.3057 1.3136 1.3171 1.3259 1.3382 1.3946 1.4021 1.4115 1.4179 1.4269 1.4317 1.4358 1.4412 1.4682 1.4915 1.4964 1.5192 1.5200 1.5266 1.5292 1.5675 1.5877 1.5920 1.5978 1.6009 1.6049 1.6176 1.6221 1.6288 1.6386 1.6470 1.6515 1.6628 1.6785 1.6872 1.7012 1.7048 1.7114 1.7146 1.7190 1.7220 1.7438 1.7464 1.7837 1.7882 1.7932 1.7957 1.8077 1.8303 1.8832 1.9073 1.9135 1.9420 1.9442 2.0068 2.1811 2.1895 2.2284 2.2340 2.3807 2.3940 2.4235 2.4695 2.4821 2.6511 2.8670 3.4259 3.4532 3.6292 3.6432 3.6688 3.7560 3.9615 4.1028 4.6522 4.7034 4.9790 4.9865 4.9963 5.0327 5.1655 5.3010 5.4018 5.6013 5.7583 6.0789 6.2126 6.4079 6.5651 6.8183 6.8807 6.9239 6.9761 7.1000 7.2401 7.2671 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5498 -13.5011 -7.3310 -6.9631 -5.9791 -5.8388 -5.0360 -4.9738 -4.9689 -4.1456 -4.1356 -4.1038 -3.7805 -3.4642 -3.1065 -3.0565 -2.8046 -2.6267 -2.4610 -2.4159 -2.3934 -2.1720 -2.1493 -2.1474 -2.1385 -2.0871 -2.0575 -2.0366 -2.0072 -1.9964 -1.9713 -1.9531 -1.9194 -1.8794 -1.7515 -1.7463 -1.7270 -1.7196 -1.6834 -1.6823 -1.6685 -1.6072 -1.5947 -1.5886 -1.5738 -1.5720 -1.5537 -1.5385 -1.5063 -1.5043 -1.4895 -1.4794 -1.4473 -1.4411 -1.4384 -1.4319 -1.3930 -1.3723 -1.3652 -1.3369 -1.2873 -1.2845 -1.1489 -1.1454 -1.1261 -1.1151 -1.0894 -1.0260 -1.0198 -0.9869 -0.9719 -0.9651 -0.9193 -0.9005 -0.8984 -0.8691 -0.8370 -0.8289 -0.7077 -0.6981 -0.6819 -0.6766 -0.6736 -0.6717 -0.6537 -0.6077 -0.5927 -0.5775 -0.5751 -0.5662 -0.5103 -0.5025 -0.4829 -0.4822 -0.3865 -0.3559 -0.3533 -0.2981 -0.2770 -0.2715 -0.2519 -0.2241 -0.2168 -0.2050 -0.1860 -0.1827 -0.1731 -0.1600 -0.1438 -0.1205 -0.1148 -0.1112 -0.1065 -0.1029 -0.0215 -0.0178 -0.0127 0.0042 0.0113 0.0324 0.0385 0.0398 0.0518 0.0636 0.0668 0.0907 0.0931 0.1032 0.1133 0.1282 0.1592 0.1670 0.1696 0.1814 0.1940 0.2131 0.2242 0.2289 0.2404 0.2553 0.3070 0.3511 0.3559 0.3627 0.3835 0.3967 0.3977 0.4332 0.4456 0.4532 0.4637 0.4676 0.4689 0.4704 0.4780 0.5020 0.5052 0.5590 0.6047 0.6228 0.6626 0.6715 0.6760 0.6868 0.7000 0.7082 0.7123 0.7185 0.7248 0.7272 0.7339 0.7699 0.7959 0.8140 0.8278 0.8427 0.8789 0.8889 0.8916 0.8930 0.9030 0.9733 0.9809 0.9838 0.9931 1.0001 1.0315 1.0610 1.0687 1.0733 1.1094 1.1191 1.1234 1.1297 1.1345 1.1422 1.1448 1.1468 1.1710 1.1873 1.1918 1.2361 1.2425 1.2986 1.2995 1.3103 1.3151 1.3177 1.3236 1.3522 1.3688 1.3736 1.3747 1.3772 1.3880 1.4056 1.4141 1.4247 1.4327 1.4425 1.4803 1.5045 1.5313 1.5438 1.5597 1.5622 1.6071 1.6279 1.6303 1.6431 1.6555 1.6644 1.6670 1.6706 1.6912 1.6965 1.6979 1.7040 1.7089 1.7170 1.7312 1.7552 1.7660 1.7716 1.7796 1.7835 1.7873 1.7876 1.7961 1.8041 1.8071 1.8109 1.8187 1.8219 1.8272 1.8533 1.8895 1.8966 1.9006 1.9591 2.3832 2.4596 2.4899 2.4939 2.6226 2.9530 3.1620 3.1795 3.5989 3.6003 3.8246 3.9231 3.9412 3.9809 4.1925 4.2161 4.2983 4.3233 4.3395 4.4660 4.4734 4.5215 5.3819 5.4664 5.5340 5.5461 5.5618 5.5887 5.7484 5.9474 5.9605 6.0351 6.1675 6.4367 6.4825 6.4989 6.6795 6.7931 6.8440 6.8677 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5409 -13.4972 -7.3257 -6.9652 -6.7075 -5.9242 -5.6794 -4.3787 -3.8390 -3.8337 -3.8306 -3.8248 -3.1006 -3.0399 -3.0381 -3.0301 -2.9112 -2.5701 -2.2323 -2.2307 -2.2103 -2.2098 -2.1009 -2.0491 -2.0481 -2.0421 -2.0381 -2.0348 -2.0119 -1.9988 -1.9980 -1.9696 -1.9691 -1.9284 -1.5133 -1.4893 -1.3676 -1.3417 -1.3072 -1.3065 -1.2995 -1.2760 -1.2760 -1.1856 -1.1846 -1.1827 -1.1280 -0.9935 -0.9915 -0.9856 -0.9829 -0.9592 -0.9108 -0.9099 -0.9003 -0.8311 -0.6805 -0.6729 -0.6721 -0.6557 -0.5578 -0.5365 -0.4745 -0.4717 -0.4691 -0.4659 -0.3748 -0.3732 -0.3636 -0.3601 -0.3598 -0.3549 -0.3518 -0.3485 -0.3457 -0.3394 -0.2899 -0.2845 -0.2787 -0.2422 -0.2229 -0.2226 -0.2215 -0.2092 -0.1492 -0.1488 -0.1488 -0.1475 -0.0243 -0.0229 -0.0216 -0.0054 0.0075 0.0084 0.0122 0.0166 0.0187 0.1885 0.1904 0.2179 0.2194 0.2631 0.2860 0.2889 0.2931 0.3496 0.3581 0.3734 0.3764 0.4008 0.4019 0.4043 0.4098 0.4149 0.4849 0.4942 0.4949 0.5010 0.5189 0.5231 0.6018 0.6139 0.6211 0.6246 0.6253 0.6275 0.6308 0.6890 0.6907 0.7022 0.7186 0.8186 0.8267 0.8300 0.8448 0.8458 0.8531 0.8577 0.8709 0.9571 0.9580 1.0438 1.0882 1.1589 1.1751 1.1833 1.2012 1.2034 1.2153 1.2215 1.2262 1.2269 1.2270 1.2280 1.2630 1.2657 1.2720 1.2871 1.2873 1.3069 1.3074 1.3194 1.3509 1.3874 1.3887 1.3908 1.3926 1.3998 1.4022 1.4245 1.4609 1.4662 1.4799 1.5025 1.5069 1.5115 1.5295 1.5343 1.5347 1.5399 1.5709 1.5880 1.5888 1.5922 1.6296 1.6309 1.6331 1.6372 1.6466 1.6671 1.6750 1.6825 1.6871 1.7187 1.7334 1.7338 1.7350 1.7493 1.7923 1.7985 1.8402 1.8446 1.8569 1.8601 1.8761 1.9386 1.9642 1.9708 1.9879 1.9953 1.9968 2.0010 2.0041 2.0049 2.0156 2.0180 2.0331 2.0796 2.0821 2.0864 2.1372 2.1697 2.2058 2.2819 2.3271 2.3300 2.3538 2.3786 2.3810 2.3826 2.3927 2.4007 2.4031 2.4079 2.4114 2.4179 2.4231 2.4351 2.4356 2.4612 2.4617 2.5145 2.5356 2.5383 2.5390 2.5428 2.5440 2.5509 2.6288 2.6545 2.6630 2.6655 2.6858 2.6886 2.6936 2.6955 2.6981 2.7018 2.8303 2.8670 2.8721 2.9024 2.9757 3.0036 3.0764 3.0903 3.0913 3.1216 3.3261 3.5475 3.5587 3.5592 3.6266 3.7850 3.7888 3.7906 3.8069 4.0717 4.0775 4.0876 4.2216 4.3450 5.1652 5.2132 5.2369 5.4579 5.4993 5.5279 5.7550 6.0717 6.5215 6.6229 6.8066 6.8208 6.8550 6.9644 7.0545 7.0956 7.0956 7.1063 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5409 -13.4973 -7.3275 -6.9583 -6.3601 -5.8794 -5.3897 -5.3235 -4.4327 -4.0696 -3.5679 -3.5634 -3.2139 -2.9248 -2.8670 -2.8567 -2.8525 -2.6844 -2.5400 -2.4615 -2.4601 -2.4048 -2.0678 -2.0637 -2.0389 -2.0218 -1.9840 -1.8945 -1.8477 -1.8068 -1.7928 -1.7825 -1.6436 -1.6234 -1.4696 -1.3594 -1.3451 -1.3386 -1.3298 -1.3101 -1.2346 -1.1971 -1.1909 -1.1896 -1.1720 -1.1633 -1.1131 -0.9962 -0.9847 -0.9366 -0.9328 -0.9180 -0.8953 -0.8927 -0.8899 -0.8829 -0.8744 -0.8271 -0.8235 -0.8007 -0.7884 -0.7814 -0.7188 -0.6149 -0.5914 -0.5698 -0.4987 -0.4725 -0.4666 -0.4570 -0.4340 -0.4057 -0.4005 -0.3750 -0.3633 -0.3544 -0.3471 -0.3423 -0.3133 -0.2423 -0.1304 -0.1081 -0.1046 -0.0810 -0.0706 -0.0671 -0.0493 -0.0320 0.0062 0.0171 0.0201 0.0370 0.0543 0.0564 0.0618 0.0630 0.1476 0.1539 0.1825 0.2057 0.3106 0.3221 0.3355 0.3393 0.3456 0.3519 0.3704 0.3716 0.3937 0.4021 0.4067 0.4095 0.4470 0.4683 0.4970 0.5139 0.5194 0.5218 0.5723 0.5801 0.6085 0.6126 0.6167 0.6223 0.6570 0.6717 0.6788 0.6933 0.6950 0.7191 0.7940 0.8185 0.8224 0.8418 0.8496 0.8566 0.8654 0.8958 0.9624 0.9648 0.9686 1.0071 1.0111 1.0218 1.0255 1.0332 1.0533 1.0552 1.0673 1.0739 1.0828 1.1107 1.1234 1.1320 1.1464 1.2157 1.2197 1.2303 1.2346 1.2403 1.2562 1.2839 1.2873 1.2943 1.3003 1.3123 1.3797 1.3830 1.3906 1.4113 1.4256 1.4316 1.4476 1.4524 1.4856 1.5004 1.5280 1.5684 1.5835 1.5856 1.5913 1.6076 1.6326 1.6743 1.6847 1.6867 1.7034 1.7077 1.7230 1.7485 1.7537 1.7812 1.8046 1.8291 1.8367 1.8690 1.8783 1.8794 1.8890 1.9138 1.9361 1.9392 1.9503 1.9788 1.9804 2.0048 2.0062 2.0255 2.0463 2.0538 2.0673 2.0719 2.0761 2.0837 2.0868 2.0902 2.1016 2.1271 2.1695 2.1812 2.2214 2.2239 2.2317 2.2352 2.2461 2.2664 2.2723 2.2777 2.2844 2.2954 2.3019 2.3041 2.3156 2.3227 2.3355 2.3549 2.3872 2.3909 2.4053 2.4262 2.4411 2.4499 2.4510 2.4605 2.4631 2.4700 2.4811 2.5042 2.5072 2.5428 2.5487 2.5521 2.5714 2.6168 2.6679 2.6926 2.6980 2.7392 2.7900 2.7970 2.8094 2.8213 2.8259 2.9233 2.9369 2.9381 2.9916 3.0344 3.1575 3.3287 3.6875 3.7495 3.8410 4.0127 4.0163 4.0419 4.2431 4.4718 4.8543 4.9476 5.0708 5.2385 5.3169 5.3305 5.4016 5.4802 5.5602 5.7714 5.9480 6.1954 6.3106 6.4379 6.7594 6.8714 6.9072 7.0119 7.0680 7.1582 7.3591 7.4102 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5407 -13.4982 -7.3284 -6.9575 -6.0242 -5.8419 -5.0738 -5.0144 -5.0072 -4.1679 -4.1535 -4.1127 -3.7875 -3.4093 -3.0739 -3.0048 -2.6420 -2.4854 -2.3292 -2.2459 -2.2296 -1.8390 -1.8323 -1.8285 -1.8208 -1.7997 -1.7630 -1.7492 -1.7389 -1.7101 -1.7002 -1.6565 -1.6167 -1.5862 -1.3435 -1.3395 -1.3285 -1.3147 -1.2992 -1.2963 -1.2196 -1.2071 -1.1711 -1.1488 -1.1433 -1.1245 -1.1119 -1.0919 -1.0839 -1.0761 -1.0676 -1.0339 -0.9623 -0.9611 -0.9396 -0.9171 -0.8963 -0.8883 -0.8818 -0.8056 -0.7619 -0.7599 -0.7560 -0.7099 -0.7070 -0.6787 -0.6222 -0.5882 -0.5691 -0.5513 -0.4458 -0.4428 -0.4230 -0.4006 -0.3952 -0.3554 -0.3501 -0.3475 -0.2935 -0.2697 -0.2463 -0.2035 -0.1995 -0.1880 -0.1398 -0.1273 -0.0480 -0.0452 0.0063 0.0076 0.0417 0.0434 0.0931 0.0934 0.1656 0.2063 0.2318 0.2379 0.2476 0.2633 0.2771 0.2798 0.2981 0.2998 0.3267 0.3794 0.3927 0.3947 0.3998 0.4171 0.4202 0.4227 0.4279 0.4368 0.4735 0.4870 0.5331 0.6109 0.6223 0.6240 0.6409 0.6432 0.6736 0.6908 0.6951 0.7064 0.7132 0.7144 0.7327 0.7442 0.7971 0.8056 0.8281 0.8355 0.8438 0.8561 0.8647 0.8657 0.8695 0.8873 0.9080 0.9626 0.9891 0.9963 1.0016 1.0089 1.0180 1.0254 1.0341 1.0388 1.0471 1.0706 1.0789 1.1010 1.1277 1.1325 1.1358 1.1563 1.2448 1.2586 1.2922 1.2935 1.3102 1.3238 1.3344 1.3390 1.3412 1.3479 1.3667 1.3870 1.3888 1.4422 1.4480 1.4627 1.4636 1.4785 1.5015 1.5279 1.5350 1.5362 1.5407 1.5969 1.6014 1.6059 1.6128 1.6218 1.6327 1.7044 1.7455 1.7463 1.7517 1.7529 1.7702 1.7910 1.7957 1.8010 1.8126 1.8193 1.8243 1.8452 1.8477 1.8900 1.9171 1.9343 1.9377 1.9684 1.9721 1.9800 2.0107 2.0303 2.0340 2.0361 2.0444 2.0493 2.0694 2.0739 2.0837 2.0936 2.1141 2.1205 2.1406 2.1769 2.1808 2.2009 2.2533 2.2665 2.2836 2.3094 2.3304 2.3563 2.3614 2.3695 2.3795 2.3866 2.3971 2.4107 2.4129 2.4143 2.4192 2.4300 2.4519 2.4971 2.5020 2.5106 2.5176 2.5302 2.5361 2.5408 2.5484 2.5564 2.5592 2.5729 2.5796 2.5923 2.5969 2.6170 2.6235 2.6659 2.6747 2.6899 2.9039 2.9180 3.0293 3.0317 3.0503 3.3353 3.6023 3.6242 4.0480 4.0598 4.1096 4.2346 4.3171 4.3340 4.4976 4.5409 4.5550 4.5642 4.5738 4.7327 4.7394 4.7826 5.4620 5.5654 5.7347 5.7743 5.7943 5.8091 5.8826 6.1369 6.2283 6.2318 6.3026 6.5922 6.6594 6.6806 6.7374 6.8021 7.0250 7.0460 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5408 -13.4982 -7.3265 -6.9601 -6.3590 -5.8620 -5.3920 -5.3277 -4.4383 -4.0740 -3.5659 -3.5620 -3.2298 -2.9033 -2.8681 -2.8547 -2.8520 -2.6972 -2.5347 -2.4611 -2.4594 -2.3965 -2.0680 -2.0636 -2.0386 -2.0225 -1.9963 -1.8947 -1.8447 -1.8079 -1.7889 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1.3129 1.3804 1.3856 1.3873 1.4105 1.4253 1.4315 1.4485 1.4569 1.4853 1.4996 1.5265 1.5684 1.5831 1.5878 1.5921 1.6068 1.6301 1.6655 1.6847 1.6871 1.7046 1.7106 1.7233 1.7481 1.7534 1.7815 1.8052 1.8305 1.8363 1.8638 1.8778 1.8798 1.8901 1.9136 1.9364 1.9404 1.9492 1.9766 1.9827 2.0029 2.0060 2.0216 2.0459 2.0530 2.0668 2.0711 2.0738 2.0823 2.0877 2.0904 2.1091 2.1283 2.1695 2.1804 2.2216 2.2234 2.2329 2.2348 2.2475 2.2650 2.2712 2.2769 2.2863 2.2909 2.3025 2.3089 2.3134 2.3227 2.3357 2.3554 2.3860 2.3920 2.4020 2.4257 2.4409 2.4499 2.4514 2.4606 2.4632 2.4701 2.4809 2.5042 2.5093 2.5432 2.5489 2.5527 2.5713 2.6186 2.6642 2.6942 2.6998 2.7392 2.7900 2.7974 2.8099 2.8206 2.8252 2.9198 2.9356 2.9401 2.9928 3.0389 3.1506 3.3317 3.6953 3.7366 3.8421 3.9902 4.0145 4.0501 4.2291 4.4737 4.8670 4.9318 5.0736 5.2392 5.3125 5.3279 5.3398 5.5042 5.5766 5.7426 5.9436 6.1947 6.2850 6.4082 6.7586 6.8843 6.9308 7.0023 7.0990 7.2331 7.3479 7.4048 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5407 -13.4981 -7.3282 -6.9575 -6.0222 -5.8445 -5.0770 -5.0124 -5.0067 -4.1626 -4.1527 -4.1141 -3.7926 -3.4135 -3.0548 -3.0064 -2.6695 -2.4790 -2.3228 -2.2465 -2.2241 -1.8390 -1.8328 -1.8285 -1.8208 -1.8039 -1.7630 -1.7492 -1.7367 -1.7109 -1.6989 -1.6541 -1.6167 -1.5861 -1.3429 -1.3403 -1.3280 -1.3147 -1.2996 -1.2955 -1.2187 -1.2068 -1.1742 -1.1474 -1.1447 -1.1243 -1.1135 -1.0919 -1.0845 -1.0770 -1.0663 -1.0327 -0.9624 -0.9609 -0.9405 -0.9169 -0.8957 -0.8888 -0.8811 -0.8059 -0.7622 -0.7606 -0.7565 -0.7104 -0.7079 -0.6767 -0.6219 -0.5788 -0.5695 -0.5581 -0.4476 -0.4437 -0.4227 -0.3993 -0.3971 -0.3553 -0.3502 -0.3461 -0.2936 -0.2685 -0.2458 -0.2043 -0.1997 -0.1890 -0.1439 -0.1243 -0.0484 -0.0445 0.0064 0.0070 0.0415 0.0438 0.0931 0.0933 0.1659 0.2060 0.2314 0.2377 0.2475 0.2641 0.2780 0.2800 0.2985 0.2997 0.3261 0.3785 0.3931 0.3947 0.3982 0.4172 0.4207 0.4239 0.4270 0.4377 0.4758 0.4845 0.5327 0.6099 0.6222 0.6244 0.6355 0.6501 0.6756 0.6919 0.6936 0.7068 0.7118 0.7128 0.7352 0.7450 0.7992 0.8066 0.8268 0.8371 0.8444 0.8562 0.8647 0.8662 0.8693 0.8898 0.9013 0.9549 0.9891 0.9967 1.0039 1.0099 1.0147 1.0293 1.0372 1.0378 1.0470 1.0741 1.0863 1.0952 1.1280 1.1329 1.1359 1.1566 1.2408 1.2598 1.2900 1.2930 1.3086 1.3280 1.3346 1.3391 1.3419 1.3467 1.3681 1.3871 1.3889 1.4406 1.4435 1.4619 1.4654 1.4773 1.5030 1.5289 1.5358 1.5364 1.5388 1.5967 1.6033 1.6054 1.6099 1.6210 1.6300 1.6974 1.7453 1.7482 1.7507 1.7534 1.7673 1.7919 1.7976 1.8007 1.8148 1.8183 1.8260 1.8458 1.8492 1.8921 1.9174 1.9337 1.9381 1.9715 1.9782 1.9817 2.0115 2.0284 2.0326 2.0374 2.0410 2.0465 2.0597 2.0807 2.0842 2.0937 2.1114 2.1199 2.1406 2.1774 2.1817 2.2001 2.2558 2.2674 2.2836 2.3077 2.3314 2.3560 2.3629 2.3698 2.3822 2.3855 2.3968 2.4107 2.4123 2.4148 2.4172 2.4299 2.4515 2.4983 2.5019 2.5095 2.5183 2.5295 2.5361 2.5405 2.5485 2.5567 2.5597 2.5725 2.5802 2.5912 2.5982 2.6139 2.6230 2.6661 2.6747 2.6868 2.9041 2.9231 3.0284 3.0313 3.0498 3.3270 3.6035 3.6216 4.0502 4.0582 4.1168 4.2621 4.3208 4.3337 4.4980 4.5448 4.5484 4.5697 4.5703 4.7124 4.7396 4.7564 5.4692 5.6040 5.7571 5.7833 5.7907 5.8084 5.9158 6.1113 6.2250 6.2323 6.2733 6.5086 6.6726 6.6838 6.7396 6.8185 7.0368 7.0518 the Fermi energy is 2.3452 ev ! total energy = -4875.93457110 Ry Harris-Foulkes estimate = -4875.93457110 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70804.59628932 Ry hartree contribution = 35939.68941565 Ry xc contribution = -2022.12925366 Ry ewald contribution = 32013.42055250 Ry Dispersion Correction = -2.25760160 Ry smearing contrib. (-TS) = -0.06139466 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell convergence has been achieved in 68 iterations negative rho (up, down): 6.208E-04 4.896E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00003637 0.00037143 0.00789588 atom 2 type 1 force = -0.00040584 -0.00002184 0.00788540 atom 3 type 1 force = -0.00015905 0.00009504 0.00608543 atom 4 type 1 force = -0.00000491 -0.00002575 0.00733978 atom 5 type 1 force = -0.00106397 0.00040806 -0.01526552 atom 6 type 1 force = -0.00041611 0.00131672 -0.01574932 atom 7 type 1 force = -0.00062973 0.00001104 -0.00035974 atom 8 type 1 force = -0.00002504 0.00044055 -0.00101419 atom 9 type 1 force = -0.00006953 -0.00057094 -0.00161250 atom 10 type 1 force = 0.00083775 -0.00036707 -0.00124341 atom 11 type 1 force = 0.00061817 -0.00098932 0.00042880 atom 12 type 1 force = -0.00007548 0.00071185 -0.00062397 atom 13 type 1 force = -0.00000495 -0.00036889 0.00788015 atom 14 type 1 force = 0.00022247 0.00003521 0.00786223 atom 15 type 1 force = -0.00016502 -0.00007441 0.00605360 atom 16 type 1 force = 0.00001118 0.00011458 0.00618331 atom 17 type 1 force = -0.00123579 0.00071531 -0.01575467 atom 18 type 1 force = -0.00100227 0.00033329 -0.01492038 atom 19 type 1 force = 0.00039142 -0.00083374 0.00149596 atom 20 type 1 force = 0.00151971 0.00008798 0.00098911 atom 21 type 1 force = -0.00119121 0.00056883 0.00068940 atom 22 type 1 force = -0.00017341 0.00021093 -0.00018615 atom 23 type 1 force = 0.00123139 0.00003359 0.00084134 atom 24 type 1 force = -0.00000422 0.00045112 -0.00149537 atom 25 type 1 force = -0.00001252 -0.00024714 0.00788382 atom 26 type 1 force = 0.00035825 0.00001556 0.00783791 atom 27 type 1 force = 0.00006432 0.00006996 0.00618569 atom 28 type 1 force = -0.00000907 -0.00002196 0.00612650 atom 29 type 1 force = -0.00031154 0.00064631 -0.01475960 atom 30 type 1 force = -0.00069316 0.00113370 -0.01504118 atom 31 type 1 force = -0.00010695 -0.00138402 0.00091180 atom 32 type 1 force = -0.00132907 0.00024378 0.00102714 atom 33 type 1 force = 0.00103711 -0.00203152 -0.00206785 atom 34 type 1 force = 0.00048541 0.00003671 0.00057220 atom 35 type 1 force = -0.00162842 -0.00161090 0.00223088 atom 36 type 1 force = 0.00180467 0.00004025 0.00068709 atom 37 type 1 force = -0.00002021 0.00026250 0.00778771 atom 38 type 1 force = -0.00028501 0.00004396 0.00783554 atom 39 type 1 force = 0.00006064 -0.00004780 0.00605365 atom 40 type 1 force = -0.00004763 0.00011636 0.00619179 atom 41 type 1 force = -0.00093915 0.00096668 -0.01486930 atom 42 type 1 force = -0.00121894 0.00064346 -0.01510017 atom 43 type 1 force = 0.00191382 -0.00140344 0.00156489 atom 44 type 1 force = 0.00073719 -0.00054300 0.00054403 atom 45 type 1 force = -0.00055594 -0.00088149 0.00212579 atom 46 type 1 force = 0.00031187 0.00222787 0.00046758 atom 47 type 1 force = -0.00181400 0.00056914 0.00179406 atom 48 type 1 force = 0.00057768 0.00133530 -0.00012242 atom 49 type 2 force = -0.00049021 0.00241504 -0.00327754 atom 50 type 2 force = -0.00183963 -0.00304064 -0.00100008 atom 51 type 3 force = 0.00100383 0.00073071 0.00158701 atom 52 type 3 force = 0.00035137 -0.00080360 0.00200015 atom 53 type 3 force = 0.00432430 -0.00260017 -0.00021478 atom 54 type 3 force = 0.00002903 0.00046482 0.00163253 Total force = 0.012217 Total SCF correction = 0.000049 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.208E-04 4.896E-04 total stress (Ry/bohr**3) (kbar) P= -27.25 -0.00024657 0.00000038 0.00000772 -36.27 0.06 1.14 0.00000038 -0.00024699 -0.00000608 0.06 -36.33 -0.89 0.00000772 -0.00000608 -0.00006218 1.14 -0.89 -9.15 number of scf cycles = 69 number of bfgs steps = 68 energy old = -4875.9343094313 Ry energy new = -4875.9345711012 Ry CASE: energy _new < energy _old new trust radius = 0.0564311440 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.757046686 3.521972769 5.208613710 Ni 3.507527925 1.769854325 5.206899072 Ni 3.505769214 3.515799235 6.931812206 Ni 1.761186260 1.777833140 6.929670769 Ni 1.725928340 3.566607244 8.579457472 Ni 3.510791463 1.774529306 8.707620684 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.759020487 7.047383037 5.202756077 Ni 3.508743320 5.281269758 5.201627113 Ni 3.508339756 7.058180715 6.920571010 Ni 1.756912352 5.288356676 6.902608637 Ni 1.715207277 7.029918276 8.571306626 Ni 3.511304049 5.301858472 8.599082454 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.266694954 3.522818951 5.203141202 Ni 7.032675473 1.771529438 5.202463599 Ni 7.021294274 3.530199571 6.904692669 Ni 5.242278557 1.774105022 6.914281824 Ni 5.282856161 3.543640895 8.586475863 Ni 7.007510143 1.767626778 8.575150972 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.262822027 7.044245194 5.200127101 Ni 7.028753879 5.282316893 5.199705801 Ni 7.021231357 7.049186074 6.886983152 Ni 5.256693663 5.282470655 6.900332571 Ni 5.286147019 7.035035976 8.567312120 Ni 7.012998053 5.295394826 8.584885296 N 3.394868332 1.598081892 10.711244817 N 2.264318643 2.283898075 11.324151886 H 4.255159182 1.998721236 11.097929087 H 3.396228207 0.581345311 10.880786765 H 2.026009426 1.833761736 12.218528478 H 1.474114837 2.107115808 10.680071844 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001032 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001032 negative rho (up, down): 8.631E-04 4.943E-04 total cpu time spent up to now is 10190.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 negative rho (up, down): 5.705E-03 5.312E-03 total cpu time spent up to now is 10217.8 secs total energy = -4875.93451093 Ry Harris-Foulkes estimate = -4875.93474637 Ry estimated scf accuracy < 0.00067940 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.3 negative rho (up, down): 4.602E-03 4.228E-03 total cpu time spent up to now is 10226.1 secs total energy = -4875.93433704 Ry Harris-Foulkes estimate = -4875.93472432 Ry estimated scf accuracy < 0.02305504 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 1.0 negative rho (up, down): 3.791E-03 3.435E-03 total cpu time spent up to now is 10233.2 secs total energy = -4875.93439681 Ry Harris-Foulkes estimate = -4875.93483092 Ry estimated scf accuracy < 0.04649100 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 1.0 negative rho (up, down): 3.085E-03 2.770E-03 total cpu time spent up to now is 10240.3 secs total energy = -4875.93463643 Ry Harris-Foulkes estimate = -4875.93466520 Ry estimated scf accuracy < 0.00088306 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 1.0 negative rho (up, down): 2.484E-03 2.213E-03 total cpu time spent up to now is 10247.4 secs total energy = -4875.93456216 Ry Harris-Foulkes estimate = -4875.93477464 Ry estimated scf accuracy < 0.00698970 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 negative rho (up, down): 1.914E-03 1.712E-03 total cpu time spent up to now is 10255.3 secs total energy = -4875.93459055 Ry Harris-Foulkes estimate = -4875.93483639 Ry estimated scf accuracy < 0.00960351 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 negative rho (up, down): 1.589E-03 1.400E-03 total cpu time spent up to now is 10263.0 secs total energy = -4875.93473111 Ry Harris-Foulkes estimate = -4875.93475139 Ry estimated scf accuracy < 0.00057335 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 1.0 negative rho (up, down): 1.338E-03 1.162E-03 total cpu time spent up to now is 10270.2 secs total energy = -4875.93475949 Ry Harris-Foulkes estimate = -4875.93475350 Ry estimated scf accuracy < 0.00007150 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 1.0 negative rho (up, down): 1.140E-03 9.835E-04 total cpu time spent up to now is 10277.3 secs total energy = -4875.93476775 Ry Harris-Foulkes estimate = -4875.93476994 Ry estimated scf accuracy < 0.00021501 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 2.0 negative rho (up, down): 1.009E-03 8.482E-04 total cpu time spent up to now is 10285.1 secs total energy = -4875.93477651 Ry Harris-Foulkes estimate = -4875.93477638 Ry estimated scf accuracy < 0.00005954 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 1.0 negative rho (up, down): 8.992E-04 7.535E-04 total cpu time spent up to now is 10292.3 secs total energy = -4875.93478387 Ry Harris-Foulkes estimate = -4875.93478122 Ry estimated scf accuracy < 0.00003597 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 1.6 negative rho (up, down): 8.231E-04 6.786E-04 total cpu time spent up to now is 10299.8 secs total energy = -4875.93478631 Ry Harris-Foulkes estimate = -4875.93478720 Ry estimated scf accuracy < 0.00005365 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 1.0 negative rho (up, down): 7.707E-04 6.326E-04 total cpu time spent up to now is 10306.9 secs total energy = -4875.93477698 Ry Harris-Foulkes estimate = -4875.93480247 Ry estimated scf accuracy < 0.00347999 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 1.0 negative rho (up, down): 7.310E-04 5.954E-04 total cpu time spent up to now is 10314.0 secs total energy = -4875.93479220 Ry Harris-Foulkes estimate = -4875.93479160 Ry estimated scf accuracy < 0.00001824 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.69E-09, avg # of iterations = 1.0 negative rho (up, down): 7.002E-04 5.651E-04 total cpu time spent up to now is 10321.1 secs total energy = -4875.93479382 Ry Harris-Foulkes estimate = -4875.93479301 Ry estimated scf accuracy < 0.00000932 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.786E-04 5.445E-04 total cpu time spent up to now is 10328.2 secs total energy = -4875.93479464 Ry Harris-Foulkes estimate = -4875.93479443 Ry estimated scf accuracy < 0.00002416 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.635E-04 5.308E-04 total cpu time spent up to now is 10335.4 secs total energy = -4875.93479544 Ry Harris-Foulkes estimate = -4875.93479524 Ry estimated scf accuracy < 0.00001050 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.522E-04 5.204E-04 total cpu time spent up to now is 10342.5 secs total energy = -4875.93479609 Ry Harris-Foulkes estimate = -4875.93479575 Ry estimated scf accuracy < 0.00000192 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 1.0 negative rho (up, down): 6.454E-04 5.151E-04 total cpu time spent up to now is 10349.6 secs total energy = -4875.93479640 Ry Harris-Foulkes estimate = -4875.93479619 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 2.0 negative rho (up, down): 6.400E-04 5.105E-04 total cpu time spent up to now is 10357.4 secs total energy = -4875.93479656 Ry Harris-Foulkes estimate = -4875.93479650 Ry estimated scf accuracy < 0.00000234 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 1.0 negative rho (up, down): 6.352E-04 5.058E-04 total cpu time spent up to now is 10364.5 secs total energy = -4875.93479681 Ry Harris-Foulkes estimate = -4875.93479666 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.0 negative rho (up, down): 6.321E-04 5.029E-04 total cpu time spent up to now is 10371.7 secs total energy = -4875.93479695 Ry Harris-Foulkes estimate = -4875.93479684 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.286E-04 4.988E-04 total cpu time spent up to now is 10378.7 secs total energy = -4875.93479709 Ry Harris-Foulkes estimate = -4875.93479697 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.273E-04 4.976E-04 total cpu time spent up to now is 10385.9 secs total energy = -4875.93479698 Ry Harris-Foulkes estimate = -4875.93479732 Ry estimated scf accuracy < 0.00004321 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.260E-04 4.963E-04 total cpu time spent up to now is 10393.0 secs total energy = -4875.93479722 Ry Harris-Foulkes estimate = -4875.93479718 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.950E-04 total cpu time spent up to now is 10400.1 secs total energy = -4875.93479728 Ry Harris-Foulkes estimate = -4875.93479723 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.938E-04 total cpu time spent up to now is 10407.2 secs total energy = -4875.93479733 Ry Harris-Foulkes estimate = -4875.93479729 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.931E-04 total cpu time spent up to now is 10414.4 secs total energy = -4875.93479736 Ry Harris-Foulkes estimate = -4875.93479734 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 1.0 negative rho (up, down): 6.227E-04 4.925E-04 total cpu time spent up to now is 10421.5 secs total energy = -4875.93479739 Ry Harris-Foulkes estimate = -4875.93479736 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.223E-04 4.920E-04 total cpu time spent up to now is 10428.6 secs total energy = -4875.93479740 Ry Harris-Foulkes estimate = -4875.93479739 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.914E-04 total cpu time spent up to now is 10435.7 secs total energy = -4875.93479742 Ry Harris-Foulkes estimate = -4875.93479741 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.911E-04 total cpu time spent up to now is 10442.8 secs total energy = -4875.93479743 Ry Harris-Foulkes estimate = -4875.93479743 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.214E-04 4.907E-04 total cpu time spent up to now is 10450.0 secs total energy = -4875.93479745 Ry Harris-Foulkes estimate = -4875.93479744 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.213E-04 4.906E-04 total cpu time spent up to now is 10457.1 secs total energy = -4875.93479745 Ry Harris-Foulkes estimate = -4875.93479745 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.46E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.902E-04 total cpu time spent up to now is 10464.2 secs total energy = -4875.93479746 Ry Harris-Foulkes estimate = -4875.93479746 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.46E-12, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.901E-04 total cpu time spent up to now is 10471.3 secs total energy = -4875.93479747 Ry Harris-Foulkes estimate = -4875.93479747 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.46E-12, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.900E-04 total cpu time spent up to now is 10478.4 secs total energy = -4875.93479747 Ry Harris-Foulkes estimate = -4875.93479747 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.899E-04 total cpu time spent up to now is 10485.7 secs total energy = -4875.93479747 Ry Harris-Foulkes estimate = -4875.93479747 Ry estimated scf accuracy < 8.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.897E-04 total cpu time spent up to now is 10492.8 secs total energy = -4875.93479748 Ry Harris-Foulkes estimate = -4875.93479747 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.897E-04 total cpu time spent up to now is 10499.9 secs total energy = -4875.93479748 Ry Harris-Foulkes estimate = -4875.93479748 Ry estimated scf accuracy < 9.9E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.20E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10507.0 secs total energy = -4875.93479748 Ry Harris-Foulkes estimate = -4875.93479748 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.27E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10514.2 secs total energy = -4875.93479748 Ry Harris-Foulkes estimate = -4875.93479748 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10521.3 secs total energy = -4875.93479748 Ry Harris-Foulkes estimate = -4875.93479748 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10528.4 secs total energy = -4875.93479748 Ry Harris-Foulkes estimate = -4875.93479748 Ry estimated scf accuracy < 8.2E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.67E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10535.5 secs total energy = -4875.93479748 Ry Harris-Foulkes estimate = -4875.93479748 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.67E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 total cpu time spent up to now is 10542.7 secs total energy = -4875.93479748 Ry Harris-Foulkes estimate = -4875.93479748 Ry estimated scf accuracy < 8.5E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.67E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.896E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7299 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6620 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6648 constr: 0.0000 atom: 5 charge: 7.6880 magn: 0.6256 constr: 0.0000 atom: 6 charge: 7.6881 magn: 0.6297 constr: 0.0000 atom: 7 charge: 7.6944 magn: 0.6196 constr: 0.0000 atom: 8 charge: 7.6941 magn: 0.6317 constr: 0.0000 atom: 9 charge: 7.6876 magn: 0.6460 constr: 0.0000 atom: 10 charge: 7.6865 magn: 0.6511 constr: 0.0000 atom: 11 charge: 7.6838 magn: 0.7124 constr: 0.0000 atom: 12 charge: 7.6654 magn: 0.5950 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7313 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6616 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6544 constr: 0.0000 atom: 17 charge: 7.6880 magn: 0.6280 constr: 0.0000 atom: 18 charge: 7.6879 magn: 0.6176 constr: 0.0000 atom: 19 charge: 7.6938 magn: 0.6185 constr: 0.0000 atom: 20 charge: 7.6936 magn: 0.6323 constr: 0.0000 atom: 21 charge: 7.6877 magn: 0.6512 constr: 0.0000 atom: 22 charge: 7.6906 magn: 0.6468 constr: 0.0000 atom: 23 charge: 7.6679 magn: 0.7040 constr: 0.0000 atom: 24 charge: 7.6766 magn: 0.7033 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7325 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6616 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6557 constr: 0.0000 atom: 29 charge: 7.6880 magn: 0.6185 constr: 0.0000 atom: 30 charge: 7.6877 magn: 0.6315 constr: 0.0000 atom: 31 charge: 7.6946 magn: 0.6188 constr: 0.0000 atom: 32 charge: 7.6933 magn: 0.6330 constr: 0.0000 atom: 33 charge: 7.6913 magn: 0.6461 constr: 0.0000 atom: 34 charge: 7.6888 magn: 0.6387 constr: 0.0000 atom: 35 charge: 7.6789 magn: 0.7126 constr: 0.0000 atom: 36 charge: 7.6676 magn: 0.6858 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7331 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6610 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6535 constr: 0.0000 atom: 41 charge: 7.6877 magn: 0.6203 constr: 0.0000 atom: 42 charge: 7.6879 magn: 0.6196 constr: 0.0000 atom: 43 charge: 7.6936 magn: 0.6178 constr: 0.0000 atom: 44 charge: 7.6934 magn: 0.6321 constr: 0.0000 atom: 45 charge: 7.6893 magn: 0.6433 constr: 0.0000 atom: 46 charge: 7.6912 magn: 0.6448 constr: 0.0000 atom: 47 charge: 7.6773 magn: 0.7129 constr: 0.0000 atom: 48 charge: 7.6802 magn: 0.7188 constr: 0.0000 atom: 49 charge: 0.9223 magn: 0.0041 constr: 0.0000 atom: 50 charge: 0.7579 magn: -0.0005 constr: 0.0000 atom: 51 charge: 0.1388 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5523 magn: 0.0006 constr: 0.0000 atom: 53 charge: 0.1241 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.5273 magn: -0.0005 constr: 0.0000 total cpu time spent up to now is 10549.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5550 -13.4966 -7.3297 -6.9759 -6.6575 -5.9142 -5.6427 -4.3441 -3.8315 -3.8223 -3.8214 -3.8142 -3.1334 -3.0591 -3.0572 -3.0493 -2.9611 -2.6891 -2.5687 -2.5616 -2.5536 -2.5527 -2.3765 -2.3507 -2.3475 -2.2930 -2.2927 -2.2753 -2.2360 -2.2358 -2.1514 -2.1500 -2.1471 -2.0720 -1.8983 -1.8878 -1.8846 -1.8496 -1.8491 -1.6660 -1.6130 -1.6093 -1.6090 -1.5431 -1.5007 -1.4998 -1.4965 -1.4743 -1.4725 -1.4620 -1.3560 -1.3532 -1.3445 -1.3434 -1.3237 -1.3157 -1.1496 -1.0612 -1.0604 -1.0597 -1.0539 -1.0511 -1.0489 -1.0411 -1.0371 -0.9189 -0.9116 -0.9109 -0.9066 -0.9054 -0.9045 -0.8900 -0.8890 -0.8839 -0.8771 -0.8300 -0.8265 -0.8253 -0.8211 -0.8016 -0.7997 -0.7982 -0.7710 -0.6990 -0.6990 -0.6977 -0.6949 -0.6233 -0.6098 -0.5276 -0.5265 -0.5247 -0.4983 -0.4689 -0.4683 -0.4645 -0.4618 -0.3337 -0.3295 -0.3271 -0.3230 -0.3024 -0.2754 -0.2722 -0.2565 -0.2446 -0.1883 -0.1739 -0.1722 -0.1703 -0.1669 -0.1657 -0.1596 -0.1555 -0.1146 -0.1063 -0.1031 -0.0925 -0.0679 -0.0574 -0.0469 -0.0406 -0.0380 0.0434 0.0510 0.0600 0.0619 0.0683 0.0737 0.0926 0.1100 0.2082 0.2099 0.2128 0.2365 0.2501 0.2510 0.4007 0.4071 0.4098 0.4301 0.4390 0.4884 0.5129 0.5135 0.5136 0.5138 0.5344 0.5361 0.5653 0.5725 0.5786 0.5873 0.5949 0.6022 0.6027 0.6204 0.6267 0.6808 0.6826 0.7079 0.7311 0.7333 0.7396 0.7684 0.7899 0.7911 0.7941 0.8027 0.8220 0.8280 0.8295 0.8304 0.8315 0.8597 0.8635 0.8934 0.8967 0.9072 0.9196 0.9215 0.9225 0.9316 0.9351 0.9838 1.0045 1.0053 1.0073 1.0221 1.0315 1.0338 1.0436 1.0579 1.0865 1.0877 1.0885 1.0957 1.1512 1.1841 1.1971 1.2034 1.2369 1.2409 1.2562 1.2581 1.2616 1.2621 1.2661 1.2693 1.2713 1.2776 1.3636 1.4167 1.4207 1.4232 1.4378 1.4574 1.4590 1.4628 1.4867 1.5227 1.5343 1.5712 1.5724 1.5995 1.6065 1.6088 1.6096 1.6196 1.6255 1.6268 1.6620 1.6628 1.6871 1.6951 1.6987 1.7532 1.7585 1.7626 1.7761 1.7784 1.7788 1.7844 1.7890 1.7938 1.7949 1.8116 1.8849 1.8867 1.8881 1.8897 1.9043 1.9056 1.9097 1.9118 1.9297 1.9335 1.9909 2.1688 2.1696 2.5079 2.5155 2.5183 2.5501 2.5605 2.5722 2.5822 2.6742 3.1352 3.1450 3.1475 3.1588 3.2512 3.2905 3.3016 3.3222 3.3267 3.6422 3.6500 3.6590 3.8581 4.3217 5.1353 5.1876 5.2011 5.2282 5.2674 5.2842 5.5368 6.0761 6.4852 6.5609 6.7125 6.7402 6.7679 6.8694 6.8999 6.9001 6.9222 7.0822 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5550 -13.4967 -7.3315 -6.9707 -6.3097 -5.8800 -5.3430 -5.2789 -4.3975 -4.0414 -3.5747 -3.5692 -3.2203 -2.9950 -2.9479 -2.9357 -2.9203 -2.7718 -2.6770 -2.6687 -2.6264 -2.5810 -2.3844 -2.3684 -2.3323 -2.2446 -2.2132 -2.1684 -2.1636 -2.0506 -2.0359 -2.0266 -2.0104 -1.9721 -1.8313 -1.7845 -1.7715 -1.7459 -1.7374 -1.7037 -1.6883 -1.6815 -1.6697 -1.5747 -1.5463 -1.4837 -1.4582 -1.4532 -1.4468 -1.4424 -1.4314 -1.4172 -1.3912 -1.3495 -1.3449 -1.3320 -1.3092 -1.2980 -1.2672 -1.2527 -1.2502 -1.2370 -1.1844 -1.1719 -1.1592 -1.0839 -1.0050 -0.9977 -0.9280 -0.9223 -0.8845 -0.8770 -0.8736 -0.8708 -0.8616 -0.8602 -0.8568 -0.8454 -0.8020 -0.6946 -0.6922 -0.6452 -0.6401 -0.6115 -0.5917 -0.5864 -0.5666 -0.5561 -0.5049 -0.4920 -0.4716 -0.4688 -0.4678 -0.4615 -0.4428 -0.4328 -0.4160 -0.3995 -0.3606 -0.3301 -0.3250 -0.2560 -0.2218 -0.2169 -0.1952 -0.1940 -0.1862 -0.1780 -0.1663 -0.1624 -0.1549 -0.1448 -0.1118 -0.0971 -0.0681 -0.0514 -0.0443 -0.0209 -0.0163 0.0106 0.0251 0.0377 0.0443 0.0485 0.0497 0.0566 0.0876 0.1006 0.1505 0.1599 0.1734 0.1767 0.1860 0.1972 0.2087 0.2116 0.2382 0.2423 0.2571 0.3483 0.3590 0.3771 0.3855 0.3995 0.4051 0.4136 0.4191 0.4236 0.4266 0.4480 0.4575 0.4604 0.4911 0.4940 0.5587 0.6134 0.6199 0.6331 0.6438 0.6502 0.6588 0.6614 0.6705 0.6730 0.6759 0.6858 0.6987 0.7227 0.8052 0.8166 0.8226 0.8235 0.8659 0.8708 0.8760 0.8869 0.9419 0.9471 0.9504 0.9643 0.9785 0.9967 1.0240 1.0407 1.0459 1.0689 1.0699 1.0847 1.1336 1.1460 1.1650 1.1727 1.1793 1.1922 1.2050 1.2063 1.2172 1.2297 1.2361 1.2451 1.2596 1.2741 1.2979 1.3032 1.3073 1.3157 1.3189 1.3269 1.3406 1.3978 1.4050 1.4165 1.4199 1.4291 1.4329 1.4367 1.4437 1.4731 1.4915 1.4923 1.5200 1.5222 1.5281 1.5310 1.5689 1.5891 1.5941 1.5996 1.6018 1.6061 1.6214 1.6263 1.6302 1.6400 1.6482 1.6520 1.6651 1.6825 1.6872 1.7038 1.7074 1.7142 1.7168 1.7212 1.7236 1.7481 1.7483 1.7848 1.7880 1.7949 1.7972 1.8081 1.8305 1.8880 1.9067 1.9140 1.9427 1.9445 2.0084 2.1832 2.1896 2.2301 2.2366 2.3862 2.3922 2.4335 2.4710 2.4756 2.6590 2.8662 3.4170 3.4684 3.6272 3.6536 3.6714 3.7693 3.9736 4.1028 4.6410 4.7202 4.9758 4.9907 4.9974 5.0372 5.2307 5.2778 5.4049 5.6062 5.7576 6.0813 6.2658 6.4283 6.5697 6.7963 6.8551 6.9260 6.9839 7.0420 7.2321 7.2659 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5549 -13.4976 -7.3323 -6.9702 -5.9814 -5.8394 -5.0309 -4.9747 -4.9679 -4.1484 -4.1347 -4.1010 -3.7735 -3.4586 -3.1238 -3.0533 -2.7830 -2.6318 -2.4625 -2.4142 -2.3970 -2.1712 -2.1479 -2.1452 -2.1367 -2.0875 -2.0569 -2.0304 -2.0056 -1.9942 -1.9694 -1.9542 -1.9176 -1.8775 -1.7492 -1.7443 -1.7263 -1.7177 -1.6813 -1.6811 -1.6669 -1.6041 -1.5923 -1.5860 -1.5729 -1.5687 -1.5498 -1.5382 -1.5055 -1.5037 -1.4880 -1.4757 -1.4441 -1.4391 -1.4364 -1.4303 -1.3919 -1.3710 -1.3630 -1.3353 -1.2852 -1.2824 -1.1468 -1.1432 -1.1247 -1.1124 -1.0873 -1.0257 -1.0163 -0.9836 -0.9695 -0.9593 -0.9183 -0.8989 -0.8968 -0.8670 -0.8348 -0.8244 -0.7053 -0.6896 -0.6789 -0.6745 -0.6722 -0.6689 -0.6507 -0.6036 -0.5906 -0.5757 -0.5727 -0.5645 -0.5132 -0.4983 -0.4810 -0.4806 -0.3817 -0.3537 -0.3519 -0.2960 -0.2743 -0.2707 -0.2506 -0.2229 -0.2146 -0.2038 -0.1836 -0.1795 -0.1710 -0.1577 -0.1416 -0.1179 -0.1138 -0.1101 -0.1032 -0.1021 -0.0225 -0.0153 -0.0084 0.0075 0.0170 0.0292 0.0366 0.0413 0.0523 0.0647 0.0698 0.0933 0.0955 0.1063 0.1144 0.1312 0.1606 0.1692 0.1728 0.1819 0.1955 0.2130 0.2261 0.2306 0.2420 0.2545 0.3091 0.3526 0.3595 0.3644 0.3844 0.3981 0.4001 0.4339 0.4461 0.4532 0.4661 0.4698 0.4704 0.4730 0.4772 0.5048 0.5111 0.5644 0.6110 0.6244 0.6660 0.6749 0.6764 0.6900 0.7004 0.7100 0.7149 0.7161 0.7256 0.7302 0.7331 0.7710 0.7974 0.8163 0.8314 0.8441 0.8780 0.8903 0.8940 0.8957 0.9056 0.9750 0.9818 0.9865 0.9919 1.0060 1.0349 1.0632 1.0709 1.0759 1.1145 1.1222 1.1252 1.1304 1.1375 1.1427 1.1457 1.1484 1.1746 1.1916 1.1941 1.2368 1.2443 1.2991 1.3006 1.3100 1.3150 1.3195 1.3229 1.3533 1.3654 1.3745 1.3754 1.3784 1.3957 1.4070 1.4162 1.4274 1.4409 1.4441 1.4820 1.5074 1.5327 1.5445 1.5589 1.5633 1.6084 1.6295 1.6328 1.6479 1.6577 1.6662 1.6683 1.6722 1.6911 1.6980 1.6996 1.7051 1.7112 1.7200 1.7334 1.7575 1.7671 1.7733 1.7800 1.7853 1.7888 1.7897 1.7981 1.8061 1.8087 1.8132 1.8201 1.8233 1.8274 1.8553 1.8910 1.8996 1.9029 1.9644 2.3857 2.4586 2.4931 2.4949 2.6228 2.9654 3.1624 3.1843 3.5971 3.6045 3.8183 3.9232 3.9426 3.9551 4.1927 4.2260 4.2970 4.3250 4.3317 4.4721 4.4748 4.5734 5.3629 5.4302 5.5357 5.5483 5.5620 5.5999 5.6880 5.9601 5.9639 6.0554 6.2017 6.4515 6.4789 6.5618 6.6461 6.7687 6.8426 6.8573 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5549 -13.4976 -7.3305 -6.9725 -6.3085 -5.8640 -5.3455 -5.2824 -4.4028 -4.0455 -3.5711 -3.5695 -3.2364 -2.9760 -2.9488 -2.9320 -2.9199 -2.7809 -2.6759 -2.6687 -2.6291 -2.5666 -2.3841 -2.3695 -2.3285 -2.2441 -2.2204 -2.1719 -2.1653 -2.0510 -2.0357 -2.0268 -2.0109 -1.9646 -1.8274 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0.6988 0.7187 0.8045 0.8170 0.8219 0.8231 0.8638 0.8692 0.8755 0.8940 0.9399 0.9470 0.9505 0.9644 0.9795 0.9964 1.0249 1.0435 1.0446 1.0627 1.0745 1.0851 1.1331 1.1456 1.1646 1.1736 1.1802 1.1912 1.2060 1.2083 1.2177 1.2288 1.2359 1.2451 1.2537 1.2740 1.2969 1.3031 1.3073 1.3149 1.3188 1.3273 1.3404 1.3965 1.4041 1.4133 1.4196 1.4289 1.4337 1.4370 1.4432 1.4704 1.4929 1.4979 1.5211 1.5216 1.5281 1.5304 1.5688 1.5899 1.5938 1.5995 1.6025 1.6068 1.6195 1.6238 1.6306 1.6404 1.6488 1.6531 1.6645 1.6804 1.6887 1.7029 1.7060 1.7131 1.7164 1.7209 1.7237 1.7453 1.7483 1.7856 1.7898 1.7950 1.7975 1.8093 1.8313 1.8855 1.9086 1.9150 1.9441 1.9459 2.0088 2.1828 2.1911 2.2301 2.2358 2.3827 2.3957 2.4250 2.4714 2.4832 2.6533 2.8689 3.4277 3.4540 3.6308 3.6442 3.6703 3.7572 3.9619 4.1054 4.6542 4.7048 4.9801 4.9884 4.9969 5.0343 5.1655 5.3018 5.4033 5.6007 5.7574 6.0806 6.2129 6.4070 6.5669 6.8154 6.8805 6.9233 6.9759 7.1008 7.2413 7.2683 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5548 -13.4975 -7.3321 -6.9702 -5.9786 -5.8427 -5.0340 -4.9718 -4.9683 -4.1442 -4.1331 -4.1024 -3.7783 -3.4624 -3.1069 -3.0532 -2.8048 -2.6285 -2.4604 -2.4136 -2.3927 -2.1707 -2.1480 -2.1458 -2.1369 -2.0849 -2.0552 -2.0350 -2.0052 -1.9948 -1.9687 -1.9523 -1.9176 -1.8776 -1.7498 -1.7445 -1.7260 -1.7175 -1.6815 -1.6805 -1.6669 -1.6049 -1.5918 -1.5845 -1.5724 -1.5699 -1.5518 -1.5364 -1.5046 -1.5025 -1.4879 -1.4787 -1.4448 -1.4392 -1.4369 -1.4302 -1.3911 -1.3702 -1.3643 -1.3350 -1.2845 -1.2835 -1.1464 -1.1438 -1.1249 -1.1115 -1.0874 -1.0233 -1.0181 -0.9840 -0.9674 -0.9634 -0.9160 -0.8981 -0.8950 -0.8672 -0.8336 -0.8272 -0.7042 -0.6948 -0.6781 -0.6741 -0.6716 -0.6694 -0.6516 -0.6051 -0.5904 -0.5757 -0.5735 -0.5646 -0.5078 -0.4985 -0.4812 -0.4804 -0.3839 -0.3538 -0.3519 -0.2961 -0.2755 -0.2700 -0.2503 -0.2222 -0.2146 -0.2028 -0.1838 -0.1802 -0.1711 -0.1580 -0.1420 -0.1182 -0.1124 -0.1090 -0.1051 -0.1010 -0.0198 -0.0144 -0.0112 0.0059 0.0122 0.0344 0.0400 0.0414 0.0529 0.0651 0.0694 0.0929 0.0952 0.1043 0.1152 0.1298 0.1612 0.1686 0.1719 0.1834 0.1957 0.2148 0.2256 0.2311 0.2421 0.2554 0.3091 0.3526 0.3577 0.3649 0.3847 0.3986 0.4000 0.4346 0.4488 0.4559 0.4661 0.4698 0.4707 0.4723 0.4794 0.5037 0.5068 0.5609 0.6067 0.6248 0.6649 0.6734 0.6778 0.6897 0.7019 0.7095 0.7138 0.7202 0.7267 0.7289 0.7358 0.7718 0.7981 0.8153 0.8282 0.8451 0.8814 0.8908 0.8935 0.8947 0.9052 0.9742 0.9831 0.9861 0.9946 1.0019 1.0333 1.0636 1.0709 1.0757 1.1112 1.1211 1.1251 1.1313 1.1363 1.1443 1.1462 1.1488 1.1728 1.1897 1.1935 1.2375 1.2445 1.3002 1.3012 1.3125 1.3169 1.3195 1.3252 1.3538 1.3701 1.3749 1.3769 1.3789 1.3894 1.4073 1.4158 1.4265 1.4340 1.4444 1.4819 1.5063 1.5328 1.5453 1.5614 1.5639 1.6089 1.6296 1.6319 1.6451 1.6577 1.6662 1.6688 1.6724 1.6926 1.6982 1.6993 1.7056 1.7106 1.7192 1.7329 1.7568 1.7672 1.7734 1.7808 1.7856 1.7889 1.7893 1.7981 1.8060 1.8089 1.8125 1.8204 1.8238 1.8285 1.8549 1.8914 1.8986 1.9023 1.9624 2.3851 2.4611 2.4913 2.4958 2.6245 2.9545 3.1641 3.1813 3.6004 3.6023 3.8253 3.9249 3.9432 3.9827 4.1951 4.2179 4.2991 4.3251 4.3410 4.4675 4.4752 4.5222 5.3812 5.4664 5.5360 5.5480 5.5626 5.5895 5.7482 5.9485 5.9627 6.0346 6.1668 6.4374 6.4841 6.5000 6.6779 6.7918 6.8462 6.8687 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5459 -13.4936 -7.3269 -6.9717 -6.7065 -5.9269 -5.6797 -4.3765 -3.8380 -3.8310 -3.8301 -3.8232 -3.1005 -3.0378 -3.0360 -3.0283 -2.9104 -2.5746 -2.2317 -2.2300 -2.2084 -2.2077 -2.0989 -2.0468 -2.0460 -2.0393 -2.0345 -2.0335 -2.0101 -1.9974 -1.9970 -1.9679 -1.9674 -1.9269 -1.5109 -1.4877 -1.3646 -1.3397 -1.3052 -1.3049 -1.2961 -1.2744 -1.2743 -1.1834 -1.1832 -1.1817 -1.1274 -0.9919 -0.9887 -0.9833 -0.9808 -0.9583 -0.9087 -0.9080 -0.8960 -0.8293 -0.6774 -0.6712 -0.6692 -0.6542 -0.5545 -0.5304 -0.4730 -0.4698 -0.4691 -0.4641 -0.3729 -0.3715 -0.3623 -0.3595 -0.3577 -0.3529 -0.3501 -0.3457 -0.3448 -0.3388 -0.2880 -0.2777 -0.2742 -0.2395 -0.2208 -0.2202 -0.2192 -0.2063 -0.1474 -0.1471 -0.1471 -0.1458 -0.0215 -0.0212 -0.0192 -0.0028 0.0095 0.0117 0.0148 0.0190 0.0201 0.1885 0.1902 0.2191 0.2203 0.2658 0.2880 0.2909 0.2965 0.3510 0.3597 0.3757 0.3792 0.4023 0.4043 0.4069 0.4118 0.4177 0.4858 0.4957 0.4963 0.5027 0.5205 0.5244 0.6020 0.6156 0.6238 0.6270 0.6283 0.6285 0.6327 0.6906 0.6922 0.7037 0.7201 0.8194 0.8277 0.8326 0.8475 0.8481 0.8554 0.8602 0.8727 0.9592 0.9600 1.0469 1.0927 1.1632 1.1775 1.1854 1.2011 1.2057 1.2175 1.2247 1.2279 1.2286 1.2287 1.2296 1.2650 1.2680 1.2747 1.2892 1.2897 1.3084 1.3090 1.3205 1.3537 1.3896 1.3905 1.3932 1.3943 1.4024 1.4044 1.4261 1.4623 1.4676 1.4817 1.5040 1.5081 1.5133 1.5316 1.5357 1.5365 1.5418 1.5726 1.5891 1.5905 1.5938 1.6325 1.6335 1.6348 1.6386 1.6495 1.6681 1.6775 1.6854 1.6897 1.7202 1.7350 1.7353 1.7367 1.7510 1.7941 1.8001 1.8434 1.8467 1.8584 1.8630 1.8781 1.9402 1.9646 1.9718 1.9893 1.9971 1.9990 2.0022 2.0057 2.0068 2.0162 2.0189 2.0356 2.0815 2.0837 2.0883 2.1387 2.1715 2.2076 2.2837 2.3290 2.3319 2.3554 2.3806 2.3830 2.3841 2.3951 2.4021 2.4050 2.4091 2.4131 2.4191 2.4244 2.4367 2.4374 2.4629 2.4633 2.5161 2.5368 2.5397 2.5408 2.5444 2.5461 2.5531 2.6306 2.6555 2.6652 2.6674 2.6871 2.6901 2.6953 2.6975 2.6994 2.7040 2.8318 2.8686 2.8740 2.9028 2.9785 3.0053 3.0781 3.0912 3.0934 3.1224 3.3279 3.5487 3.5609 3.5611 3.6281 3.7868 3.7908 3.7926 3.8081 4.0727 4.0791 4.0888 4.2236 4.3451 5.1639 5.2145 5.2367 5.4586 5.5002 5.5299 5.7558 6.0707 6.5216 6.6185 6.8085 6.8241 6.8558 6.9653 7.0544 7.0972 7.0973 7.1067 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5459 -13.4937 -7.3288 -6.9652 -6.3587 -5.8837 -5.3878 -5.3225 -4.4308 -4.0674 -3.5666 -3.5619 -3.2122 -2.9253 -2.8646 -2.8551 -2.8514 -2.6854 -2.5399 -2.4600 -2.4583 -2.4046 -2.0660 -2.0614 -2.0368 -2.0202 -1.9827 -1.8922 -1.8463 -1.8054 -1.7909 -1.7807 -1.6417 -1.6216 -1.4676 -1.3578 -1.3428 -1.3372 -1.3281 -1.3081 -1.2331 -1.1956 -1.1893 -1.1877 -1.1691 -1.1607 -1.1113 -0.9941 -0.9826 -0.9353 -0.9307 -0.9168 -0.8927 -0.8906 -0.8884 -0.8818 -0.8726 -0.8238 -0.8214 -0.7986 -0.7862 -0.7791 -0.7163 -0.6125 -0.5893 -0.5635 -0.4954 -0.4699 -0.4640 -0.4545 -0.4318 -0.4035 -0.3984 -0.3720 -0.3611 -0.3513 -0.3463 -0.3414 -0.3105 -0.2394 -0.1276 -0.1053 -0.1027 -0.0789 -0.0698 -0.0662 -0.0475 -0.0300 0.0083 0.0188 0.0216 0.0389 0.0568 0.0583 0.0647 0.0655 0.1499 0.1561 0.1849 0.2076 0.3129 0.3237 0.3370 0.3416 0.3471 0.3536 0.3727 0.3736 0.3958 0.4031 0.4084 0.4118 0.4498 0.4714 0.4978 0.5159 0.5207 0.5234 0.5741 0.5812 0.6103 0.6145 0.6189 0.6239 0.6580 0.6734 0.6796 0.6955 0.6970 0.7220 0.7962 0.8200 0.8240 0.8434 0.8515 0.8581 0.8663 0.8976 0.9648 0.9667 0.9706 1.0096 1.0143 1.0231 1.0276 1.0350 1.0554 1.0574 1.0691 1.0760 1.0841 1.1126 1.1253 1.1335 1.1482 1.2168 1.2211 1.2316 1.2370 1.2425 1.2577 1.2862 1.2895 1.2956 1.3028 1.3142 1.3817 1.3845 1.3934 1.4138 1.4277 1.4336 1.4505 1.4553 1.4879 1.5019 1.5298 1.5703 1.5851 1.5883 1.5934 1.6095 1.6350 1.6752 1.6864 1.6889 1.7056 1.7106 1.7249 1.7507 1.7553 1.7828 1.8059 1.8314 1.8383 1.8706 1.8800 1.8810 1.8910 1.9160 1.9381 1.9409 1.9523 1.9807 1.9823 2.0069 2.0077 2.0272 2.0482 2.0556 2.0694 2.0739 2.0783 2.0855 2.0887 2.0921 2.1030 2.1288 2.1715 2.1828 2.2228 2.2253 2.2330 2.2368 2.2477 2.2680 2.2742 2.2794 2.2859 2.2975 2.3035 2.3061 2.3175 2.3244 2.3372 2.3564 2.3890 2.3931 2.4068 2.4276 2.4425 2.4515 2.4530 2.4624 2.4648 2.4717 2.4823 2.5062 2.5089 2.5445 2.5502 2.5536 2.5726 2.6189 2.6697 2.6941 2.7001 2.7407 2.7917 2.7985 2.8113 2.8231 2.8273 2.9252 2.9385 2.9390 2.9935 3.0359 3.1597 3.3307 3.6886 3.7504 3.8426 4.0134 4.0175 4.0434 4.2440 4.4741 4.8555 4.9493 5.0708 5.2405 5.3188 5.3320 5.4015 5.4811 5.5606 5.7699 5.9487 6.1968 6.3093 6.4366 6.7618 6.8713 6.9063 7.0136 7.0690 7.1567 7.3599 7.4110 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5457 -13.4946 -7.3296 -6.9646 -6.0233 -5.8461 -5.0718 -5.0129 -5.0061 -4.1653 -4.1521 -4.1113 -3.7854 -3.4075 -3.0727 -3.0029 -2.6444 -2.4850 -2.3287 -2.2449 -2.2280 -1.8380 -1.8318 -1.8257 -1.8197 -1.7976 -1.7610 -1.7474 -1.7364 -1.7090 -1.6980 -1.6553 -1.6148 -1.5843 -1.3415 -1.3382 -1.3261 -1.3131 -1.2976 -1.2940 -1.2170 -1.2055 -1.1682 -1.1467 -1.1413 -1.1226 -1.1105 -1.0902 -1.0825 -1.0743 -1.0664 -1.0320 -0.9606 -0.9589 -0.9374 -0.9152 -0.8943 -0.8873 -0.8799 -0.8036 -0.7598 -0.7584 -0.7544 -0.7083 -0.7048 -0.6751 -0.6202 -0.5825 -0.5676 -0.5476 -0.4434 -0.4397 -0.4199 -0.3984 -0.3928 -0.3519 -0.3479 -0.3442 -0.2916 -0.2677 -0.2437 -0.2010 -0.1969 -0.1855 -0.1365 -0.1241 -0.0461 -0.0430 0.0078 0.0095 0.0430 0.0453 0.0950 0.0953 0.1685 0.2084 0.2342 0.2390 0.2497 0.2648 0.2787 0.2814 0.2998 0.3016 0.3286 0.3813 0.3949 0.3963 0.4011 0.4191 0.4221 0.4248 0.4302 0.4393 0.4747 0.4889 0.5360 0.6137 0.6242 0.6259 0.6420 0.6447 0.6755 0.6917 0.6955 0.7084 0.7150 0.7163 0.7353 0.7464 0.7989 0.8076 0.8304 0.8370 0.8453 0.8573 0.8663 0.8675 0.8710 0.8890 0.9099 0.9650 0.9912 0.9983 1.0037 1.0109 1.0196 1.0270 1.0355 1.0407 1.0488 1.0725 1.0806 1.1020 1.1297 1.1347 1.1376 1.1587 1.2472 1.2598 1.2940 1.2954 1.3122 1.3253 1.3361 1.3409 1.3430 1.3504 1.3701 1.3887 1.3905 1.4446 1.4490 1.4645 1.4659 1.4794 1.5032 1.5302 1.5372 1.5384 1.5428 1.5982 1.6029 1.6071 1.6150 1.6242 1.6351 1.7066 1.7476 1.7483 1.7538 1.7550 1.7722 1.7940 1.7978 1.8028 1.8144 1.8211 1.8258 1.8467 1.8500 1.8921 1.9187 1.9362 1.9394 1.9705 1.9739 1.9812 2.0131 2.0318 2.0358 2.0375 2.0459 2.0508 2.0717 2.0755 2.0853 2.0953 2.1156 2.1224 2.1424 2.1789 2.1828 2.2023 2.2550 2.2677 2.2853 2.3114 2.3323 2.3581 2.3628 2.3715 2.3814 2.3884 2.3986 2.4124 2.4143 2.4157 2.4212 2.4315 2.4535 2.4988 2.5039 2.5116 2.5200 2.5317 2.5382 2.5421 2.5502 2.5581 2.5611 2.5745 2.5813 2.5943 2.5984 2.6192 2.6251 2.6676 2.6764 2.6918 2.9054 2.9194 3.0313 3.0332 3.0520 3.3371 3.6038 3.6262 4.0499 4.0613 4.1105 4.2363 4.3187 4.3357 4.4981 4.5425 4.5561 4.5662 4.5766 4.7342 4.7413 4.7839 5.4614 5.5661 5.7341 5.7764 5.7966 5.8095 5.8836 6.1355 6.2301 6.2334 6.3022 6.5919 6.6597 6.6818 6.7385 6.8008 7.0268 7.0481 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5458 -13.4946 -7.3277 -6.9671 -6.3576 -5.8664 -5.3903 -5.3264 -4.4363 -4.0718 -3.5636 -3.5615 -3.2282 -2.9030 -2.8659 -2.8537 -2.8505 -2.6984 -2.5342 -2.4595 -2.4577 -2.3967 -2.0660 -2.0617 -2.0362 -2.0210 -1.9949 -1.8923 -1.8437 -1.8066 -1.7870 -1.7765 -1.6417 -1.6225 -1.4643 -1.3575 -1.3459 -1.3371 -1.3292 -1.3128 -1.2335 -1.1959 -1.1899 -1.1890 -1.1649 -1.1624 -1.1125 -0.9936 -0.9843 -0.9365 -0.9311 -0.9151 -0.8950 -0.8902 -0.8887 -0.8804 -0.8709 -0.8221 -0.8211 -0.8009 -0.7860 -0.7831 -0.7198 -0.6130 -0.5900 -0.5582 -0.4940 -0.4715 -0.4639 -0.4544 -0.4354 -0.4022 -0.3983 -0.3748 -0.3555 -0.3514 -0.3462 -0.3411 -0.3108 -0.2391 -0.1260 -0.1061 -0.1023 -0.0782 -0.0702 -0.0663 -0.0482 -0.0301 0.0083 0.0181 0.0217 0.0388 0.0575 0.0588 0.0630 0.0676 0.1512 0.1540 0.1842 0.2091 0.3130 0.3238 0.3363 0.3423 0.3476 0.3542 0.3681 0.3748 0.3981 0.4020 0.4074 0.4103 0.4532 0.4719 0.4975 0.5164 0.5210 0.5241 0.5729 0.5796 0.6106 0.6134 0.6186 0.6246 0.6578 0.6716 0.6813 0.6943 0.6968 0.7191 0.7971 0.8201 0.8236 0.8432 0.8551 0.8604 0.8640 0.8976 0.9638 0.9677 0.9696 1.0008 1.0133 1.0250 1.0267 1.0359 1.0570 1.0603 1.0682 1.0743 1.0881 1.1106 1.1270 1.1371 1.1458 1.2151 1.2258 1.2349 1.2372 1.2421 1.2563 1.2862 1.2880 1.2900 1.3054 1.3149 1.3824 1.3875 1.3895 1.4133 1.4272 1.4334 1.4514 1.4596 1.4877 1.5012 1.5282 1.5703 1.5847 1.5909 1.5941 1.6084 1.6326 1.6671 1.6864 1.6895 1.7069 1.7127 1.7251 1.7501 1.7551 1.7833 1.8065 1.8323 1.8377 1.8655 1.8795 1.8813 1.8921 1.9156 1.9385 1.9417 1.9513 1.9786 1.9846 2.0046 2.0075 2.0237 2.0478 2.0548 2.0691 2.0730 2.0759 2.0841 2.0894 2.0927 2.1101 2.1299 2.1719 2.1817 2.2231 2.2252 2.2342 2.2362 2.2489 2.2668 2.2731 2.2783 2.2877 2.2930 2.3047 2.3106 2.3152 2.3243 2.3375 2.3570 2.3880 2.3940 2.4035 2.4274 2.4422 2.4517 2.4529 2.4622 2.4651 2.4718 2.4822 2.5061 2.5113 2.5450 2.5503 2.5544 2.5724 2.6202 2.6666 2.6956 2.7014 2.7409 2.7917 2.7990 2.8116 2.8224 2.8266 2.9214 2.9368 2.9415 2.9945 3.0404 3.1529 3.3336 3.6972 3.7375 3.8435 3.9910 4.0161 4.0508 4.2303 4.4761 4.8689 4.9333 5.0734 5.2411 5.3137 5.3293 5.3404 5.5045 5.5780 5.7412 5.9445 6.1964 6.2850 6.4072 6.7600 6.8845 6.9285 7.0003 7.0987 7.2334 7.3491 7.4040 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5457 -13.4945 -7.3294 -6.9646 -6.0213 -5.8487 -5.0750 -5.0102 -5.0062 -4.1611 -4.1503 -4.1127 -3.7903 -3.4117 -3.0550 -3.0031 -2.6712 -2.4791 -2.3229 -2.2442 -2.2235 -1.8367 -1.8313 -1.8271 -1.8197 -1.8023 -1.7612 -1.7472 -1.7353 -1.7083 -1.6971 -1.6534 -1.6148 -1.5843 -1.3421 -1.3378 -1.3262 -1.3131 -1.2973 -1.2938 -1.2169 -1.2032 -1.1715 -1.1450 -1.1431 -1.1224 -1.1122 -1.0902 -1.0823 -1.0755 -1.0645 -1.0321 -0.9603 -0.9593 -0.9380 -0.9149 -0.8938 -0.8868 -0.8805 -0.8038 -0.7610 -0.7580 -0.7550 -0.7084 -0.7062 -0.6732 -0.6200 -0.5723 -0.5668 -0.5563 -0.4462 -0.4391 -0.4197 -0.3973 -0.3944 -0.3519 -0.3479 -0.3430 -0.2917 -0.2664 -0.2431 -0.2003 -0.1974 -0.1875 -0.1415 -0.1204 -0.0465 -0.0421 0.0068 0.0097 0.0436 0.0448 0.0948 0.0952 0.1687 0.2080 0.2329 0.2397 0.2495 0.2655 0.2791 0.2818 0.3005 0.3016 0.3283 0.3807 0.3949 0.3959 0.4002 0.4192 0.4227 0.4263 0.4302 0.4396 0.4773 0.4858 0.5359 0.6127 0.6243 0.6262 0.6361 0.6524 0.6769 0.6932 0.6952 0.7083 0.7131 0.7146 0.7377 0.7467 0.8014 0.8084 0.8292 0.8384 0.8458 0.8572 0.8662 0.8684 0.8708 0.8916 0.9031 0.9565 0.9911 0.9986 1.0060 1.0115 1.0165 1.0308 1.0389 1.0396 1.0487 1.0771 1.0880 1.0957 1.1299 1.1348 1.1380 1.1589 1.2428 1.2619 1.2921 1.2941 1.3115 1.3300 1.3362 1.3413 1.3434 1.3487 1.3705 1.3887 1.3906 1.4415 1.4452 1.4634 1.4672 1.4795 1.5051 1.5313 1.5376 1.5389 1.5407 1.5977 1.6047 1.6075 1.6117 1.6235 1.6321 1.6994 1.7473 1.7500 1.7531 1.7559 1.7691 1.7943 1.7994 1.8028 1.8169 1.8200 1.8277 1.8475 1.8511 1.8944 1.9190 1.9359 1.9396 1.9734 1.9805 1.9832 2.0130 2.0308 2.0338 2.0387 2.0429 2.0486 2.0612 2.0830 2.0859 2.0954 2.1128 2.1215 2.1423 2.1794 2.1835 2.2019 2.2573 2.2688 2.2853 2.3095 2.3332 2.3578 2.3647 2.3718 2.3837 2.3874 2.3987 2.4123 2.4138 2.4162 2.4191 2.4315 2.4531 2.4995 2.5032 2.5110 2.5204 2.5315 2.5381 2.5424 2.5501 2.5584 2.5614 2.5743 2.5822 2.5930 2.5995 2.6158 2.6247 2.6679 2.6765 2.6893 2.9059 2.9246 3.0305 3.0328 3.0510 3.3288 3.6056 3.6234 4.0523 4.0596 4.1173 4.2641 4.3223 4.3357 4.4992 4.5468 4.5500 4.5713 4.5720 4.7138 4.7413 4.7575 5.4679 5.6039 5.7578 5.7856 5.7917 5.8094 5.9160 6.1106 6.2272 6.2339 6.2729 6.5083 6.6731 6.6852 6.7395 6.8167 7.0388 7.0533 the Fermi energy is 2.3469 ev ! total energy = -4875.93479748 Ry Harris-Foulkes estimate = -4875.93479748 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70804.12718731 Ry hartree contribution = 35939.48567146 Ry xc contribution = -2022.12685797 Ry ewald contribution = 32013.15267533 Ry Dispersion Correction = -2.25769611 Ry smearing contrib. (-TS) = -0.06140289 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell convergence has been achieved in 47 iterations negative rho (up, down): 6.208E-04 4.896E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00002465 0.00037464 0.00789959 atom 2 type 1 force = -0.00041265 -0.00001752 0.00789291 atom 3 type 1 force = -0.00015808 0.00008706 0.00608502 atom 4 type 1 force = -0.00000683 -0.00002403 0.00730453 atom 5 type 1 force = -0.00131243 0.00077508 -0.01530504 atom 6 type 1 force = -0.00086539 0.00123168 -0.01583172 atom 7 type 1 force = 0.00008056 0.00069994 -0.00106884 atom 8 type 1 force = 0.00071619 -0.00028896 -0.00056832 atom 9 type 1 force = 0.00079872 -0.00066716 -0.00032137 atom 10 type 1 force = 0.00103352 -0.00096199 -0.00017876 atom 11 type 1 force = 0.00033783 -0.00064183 -0.00007023 atom 12 type 1 force = -0.00013816 0.00003443 -0.00081104 atom 13 type 1 force = -0.00000247 -0.00036195 0.00786956 atom 14 type 1 force = 0.00022299 0.00003463 0.00786948 atom 15 type 1 force = -0.00016893 -0.00006061 0.00607073 atom 16 type 1 force = 0.00000272 0.00011054 0.00619975 atom 17 type 1 force = -0.00124532 0.00071360 -0.01563031 atom 18 type 1 force = -0.00090577 0.00039402 -0.01477667 atom 19 type 1 force = -0.00028054 -0.00106422 0.00103580 atom 20 type 1 force = 0.00120338 -0.00011765 0.00061763 atom 21 type 1 force = -0.00139398 0.00033540 0.00118256 atom 22 type 1 force = 0.00004740 0.00084565 -0.00043965 atom 23 type 1 force = 0.00141172 0.00048813 0.00040056 atom 24 type 1 force = -0.00005336 -0.00028200 -0.00137790 atom 25 type 1 force = -0.00001864 -0.00024734 0.00789361 atom 26 type 1 force = 0.00035491 0.00000838 0.00783991 atom 27 type 1 force = 0.00006107 0.00007074 0.00618550 atom 28 type 1 force = -0.00001345 -0.00001858 0.00615149 atom 29 type 1 force = -0.00058215 0.00055350 -0.01487747 atom 30 type 1 force = -0.00070279 0.00090362 -0.01497605 atom 31 type 1 force = 0.00025383 0.00000875 0.00067240 atom 32 type 1 force = -0.00123875 -0.00064887 0.00010567 atom 33 type 1 force = 0.00027706 -0.00141526 -0.00012220 atom 34 type 1 force = 0.00013671 0.00020670 0.00084810 atom 35 type 1 force = -0.00093276 -0.00060400 0.00038238 atom 36 type 1 force = 0.00185942 0.00081983 0.00060138 atom 37 type 1 force = -0.00001779 0.00026236 0.00778682 atom 38 type 1 force = -0.00027612 0.00003736 0.00783184 atom 39 type 1 force = 0.00005072 -0.00002957 0.00605922 atom 40 type 1 force = -0.00005478 0.00010967 0.00621133 atom 41 type 1 force = -0.00087454 0.00106417 -0.01454347 atom 42 type 1 force = -0.00125002 0.00045946 -0.01488580 atom 43 type 1 force = 0.00153418 -0.00056014 0.00098848 atom 44 type 1 force = 0.00014744 -0.00013237 0.00046421 atom 45 type 1 force = 0.00030511 -0.00027233 0.00190058 atom 46 type 1 force = 0.00015291 0.00071089 0.00070626 atom 47 type 1 force = -0.00148074 0.00015681 0.00241497 atom 48 type 1 force = 0.00037870 0.00005660 -0.00053211 atom 49 type 2 force = 0.00080201 0.00179038 -0.00212164 atom 50 type 2 force = -0.00297500 -0.00273118 -0.00037285 atom 51 type 3 force = 0.00034819 0.00005966 0.00067517 atom 52 type 3 force = -0.00003484 0.00020395 0.00205369 atom 53 type 3 force = 0.00437016 -0.00254684 -0.00085274 atom 54 type 3 force = 0.00048416 0.00008675 0.00146305 Total force = 0.010324 Total SCF correction = 0.000059 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.208E-04 4.896E-04 total stress (Ry/bohr**3) (kbar) P= -27.33 -0.00024706 0.00000034 0.00000809 -36.34 0.05 1.19 0.00000034 -0.00024761 -0.00000682 0.05 -36.42 -1.00 0.00000809 -0.00000682 -0.00006267 1.19 -1.00 -9.22 number of scf cycles = 70 number of bfgs steps = 69 energy old = -4875.9345711012 Ry energy new = -4875.9347974816 Ry CASE: energy _new < energy _old new trust radius = 0.0379468298 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.755598482 3.521837551 5.207880878 Ni 3.506375776 1.771428857 5.205000337 Ni 3.503911160 3.517310001 6.928962492 Ni 1.760001754 1.778285105 6.927083249 Ni 1.724890137 3.566795437 8.581288319 Ni 3.508084237 1.778591463 8.702720244 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.759356883 7.047115626 5.204183963 Ni 3.509746517 5.281741860 5.202688360 Ni 3.506153921 7.060317996 6.918974893 Ni 1.755416154 5.288057714 6.903554910 Ni 1.716241679 7.030184599 8.571971267 Ni 3.511800321 5.304264922 8.597040311 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.265396393 3.520887998 5.204448130 Ni 7.030912464 1.771984785 5.203468607 Ni 7.022106451 3.528969050 6.902783826 Ni 5.242417188 1.775167968 6.913300794 Ni 5.280736848 3.541645252 8.588780095 Ni 7.008581923 1.766121694 8.575324946 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.264521017 7.042682242 5.200945313 Ni 7.030041129 5.281079524 5.199648547 Ni 7.019792288 7.048024136 6.888400774 Ni 5.257312107 5.285819134 6.901016332 Ni 5.281383883 7.038932773 8.566586082 Ni 7.011389726 5.299710115 8.585819639 N 3.399964120 1.598059886 10.702289011 N 2.268237233 2.274242557 11.322753531 H 4.257722237 2.004006298 11.088581151 H 3.411205869 0.581195304 10.871979104 H 2.040151327 1.819507233 12.218313376 H 1.474863054 2.098977718 10.682828355 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001032 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001032 negative rho (up, down): 6.258E-04 5.012E-04 total cpu time spent up to now is 10582.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.00E-08, avg # of iterations = 1.0 negative rho (up, down): 7.135E-04 5.743E-04 total cpu time spent up to now is 10610.5 secs total energy = -4875.93498294 Ry Harris-Foulkes estimate = -4875.93503857 Ry estimated scf accuracy < 0.00034654 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 2.0 negative rho (up, down): 6.943E-04 5.524E-04 total cpu time spent up to now is 10618.3 secs total energy = -4875.93488951 Ry Harris-Foulkes estimate = -4875.93509975 Ry estimated scf accuracy < 0.00504013 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.849E-04 5.423E-04 total cpu time spent up to now is 10625.5 secs total energy = -4875.93494388 Ry Harris-Foulkes estimate = -4875.93505139 Ry estimated scf accuracy < 0.00423523 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.822E-04 5.398E-04 total cpu time spent up to now is 10632.5 secs total energy = -4875.93494880 Ry Harris-Foulkes estimate = -4875.93504154 Ry estimated scf accuracy < 0.00726182 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.653E-04 5.243E-04 total cpu time spent up to now is 10639.6 secs total energy = -4875.93496441 Ry Harris-Foulkes estimate = -4875.93503512 Ry estimated scf accuracy < 0.00472876 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 1.7 negative rho (up, down): 6.405E-04 5.046E-04 total cpu time spent up to now is 10647.2 secs total energy = -4875.93497250 Ry Harris-Foulkes estimate = -4875.93503111 Ry estimated scf accuracy < 0.00097515 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 2.0 negative rho (up, down): 6.356E-04 5.001E-04 total cpu time spent up to now is 10655.0 secs total energy = -4875.93499428 Ry Harris-Foulkes estimate = -4875.93501376 Ry estimated scf accuracy < 0.00033375 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-08, avg # of iterations = 1.0 negative rho (up, down): 6.314E-04 4.968E-04 total cpu time spent up to now is 10662.1 secs total energy = -4875.93500425 Ry Harris-Foulkes estimate = -4875.93500684 Ry estimated scf accuracy < 0.00003797 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.69E-09, avg # of iterations = 1.0 negative rho (up, down): 6.271E-04 4.958E-04 total cpu time spent up to now is 10669.2 secs total energy = -4875.93500410 Ry Harris-Foulkes estimate = -4875.93501041 Ry estimated scf accuracy < 0.00012903 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.69E-09, avg # of iterations = 2.0 negative rho (up, down): 6.260E-04 4.929E-04 total cpu time spent up to now is 10676.9 secs total energy = -4875.93500557 Ry Harris-Foulkes estimate = -4875.93500950 Ry estimated scf accuracy < 0.00004002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.69E-09, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.921E-04 total cpu time spent up to now is 10684.1 secs total energy = -4875.93500769 Ry Harris-Foulkes estimate = -4875.93500871 Ry estimated scf accuracy < 0.00002006 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.917E-04 total cpu time spent up to now is 10691.2 secs total energy = -4875.93500784 Ry Harris-Foulkes estimate = -4875.93500942 Ry estimated scf accuracy < 0.00003044 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.910E-04 total cpu time spent up to now is 10698.3 secs total energy = -4875.93500868 Ry Harris-Foulkes estimate = -4875.93500894 Ry estimated scf accuracy < 0.00000538 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.904E-04 total cpu time spent up to now is 10705.5 secs total energy = -4875.93500860 Ry Harris-Foulkes estimate = -4875.93500912 Ry estimated scf accuracy < 0.00003099 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.214E-04 4.901E-04 total cpu time spent up to now is 10712.7 secs total energy = -4875.93500876 Ry Harris-Foulkes estimate = -4875.93500909 Ry estimated scf accuracy < 0.00003024 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.212E-04 4.899E-04 total cpu time spent up to now is 10719.8 secs total energy = -4875.93500863 Ry Harris-Foulkes estimate = -4875.93500926 Ry estimated scf accuracy < 0.00002579 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 10726.9 secs total energy = -4875.93500881 Ry Harris-Foulkes estimate = -4875.93500917 Ry estimated scf accuracy < 0.00001158 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.898E-04 total cpu time spent up to now is 10734.1 secs total energy = -4875.93500899 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.899E-04 total cpu time spent up to now is 10741.2 secs total energy = -4875.93500900 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 2.0 negative rho (up, down): 6.206E-04 4.897E-04 total cpu time spent up to now is 10749.0 secs total energy = -4875.93500899 Ry Harris-Foulkes estimate = -4875.93500904 Ry estimated scf accuracy < 0.00000071 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.897E-04 total cpu time spent up to now is 10756.3 secs total energy = -4875.93500900 Ry Harris-Foulkes estimate = -4875.93500904 Ry estimated scf accuracy < 0.00000068 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.896E-04 total cpu time spent up to now is 10763.4 secs total energy = -4875.93500901 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.896E-04 total cpu time spent up to now is 10770.6 secs total energy = -4875.93500901 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000042 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.896E-04 total cpu time spent up to now is 10777.7 secs total energy = -4875.93500902 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.896E-04 total cpu time spent up to now is 10784.9 secs total energy = -4875.93500901 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000175 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.896E-04 total cpu time spent up to now is 10792.0 secs total energy = -4875.93500902 Ry Harris-Foulkes estimate = -4875.93500902 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.896E-04 total cpu time spent up to now is 10799.2 secs total energy = -4875.93500902 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000061 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.896E-04 total cpu time spent up to now is 10806.3 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.895E-04 total cpu time spent up to now is 10813.6 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.78E-12, avg # of iterations = 1.7 negative rho (up, down): 6.205E-04 4.895E-04 total cpu time spent up to now is 10821.3 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.78E-12, avg # of iterations = 1.2 negative rho (up, down): 6.205E-04 4.895E-04 total cpu time spent up to now is 10828.7 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.895E-04 total cpu time spent up to now is 10835.9 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 7.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.894E-04 total cpu time spent up to now is 10843.0 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.894E-04 total cpu time spent up to now is 10850.1 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 9.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.894E-04 total cpu time spent up to now is 10857.3 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.894E-04 total cpu time spent up to now is 10864.4 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.894E-04 total cpu time spent up to now is 10871.6 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.894E-04 total cpu time spent up to now is 10878.7 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.894E-04 total cpu time spent up to now is 10885.7 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10892.9 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10900.0 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.61E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10907.0 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 4.3E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10914.2 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.3 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10922.0 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 7.2E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10929.1 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10936.2 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 4.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10943.4 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 7.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10950.6 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 total cpu time spent up to now is 10957.6 secs total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 4.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.894E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7301 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7311 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6620 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6650 constr: 0.0000 atom: 5 charge: 7.6881 magn: 0.6258 constr: 0.0000 atom: 6 charge: 7.6881 magn: 0.6299 constr: 0.0000 atom: 7 charge: 7.6946 magn: 0.6198 constr: 0.0000 atom: 8 charge: 7.6941 magn: 0.6317 constr: 0.0000 atom: 9 charge: 7.6874 magn: 0.6453 constr: 0.0000 atom: 10 charge: 7.6863 magn: 0.6506 constr: 0.0000 atom: 11 charge: 7.6841 magn: 0.7123 constr: 0.0000 atom: 12 charge: 7.6660 magn: 0.5926 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7311 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7314 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6616 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6545 constr: 0.0000 atom: 17 charge: 7.6879 magn: 0.6281 constr: 0.0000 atom: 18 charge: 7.6879 magn: 0.6175 constr: 0.0000 atom: 19 charge: 7.6939 magn: 0.6186 constr: 0.0000 atom: 20 charge: 7.6937 magn: 0.6325 constr: 0.0000 atom: 21 charge: 7.6878 magn: 0.6510 constr: 0.0000 atom: 22 charge: 7.6905 magn: 0.6468 constr: 0.0000 atom: 23 charge: 7.6686 magn: 0.7038 constr: 0.0000 atom: 24 charge: 7.6758 magn: 0.7034 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7326 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6616 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6557 constr: 0.0000 atom: 29 charge: 7.6880 magn: 0.6184 constr: 0.0000 atom: 30 charge: 7.6877 magn: 0.6317 constr: 0.0000 atom: 31 charge: 7.6946 magn: 0.6189 constr: 0.0000 atom: 32 charge: 7.6935 magn: 0.6334 constr: 0.0000 atom: 33 charge: 7.6909 magn: 0.6463 constr: 0.0000 atom: 34 charge: 7.6889 magn: 0.6387 constr: 0.0000 atom: 35 charge: 7.6786 magn: 0.7120 constr: 0.0000 atom: 36 charge: 7.6679 magn: 0.6859 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7332 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6610 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6535 constr: 0.0000 atom: 41 charge: 7.6876 magn: 0.6202 constr: 0.0000 atom: 42 charge: 7.6878 magn: 0.6195 constr: 0.0000 atom: 43 charge: 7.6938 magn: 0.6178 constr: 0.0000 atom: 44 charge: 7.6935 magn: 0.6322 constr: 0.0000 atom: 45 charge: 7.6894 magn: 0.6435 constr: 0.0000 atom: 46 charge: 7.6910 magn: 0.6451 constr: 0.0000 atom: 47 charge: 7.6779 magn: 0.7125 constr: 0.0000 atom: 48 charge: 7.6806 magn: 0.7186 constr: 0.0000 atom: 49 charge: 0.9236 magn: 0.0040 constr: 0.0000 atom: 50 charge: 0.7469 magn: -0.0004 constr: 0.0000 atom: 51 charge: 0.1424 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5477 magn: 0.0006 constr: 0.0000 atom: 53 charge: 0.1221 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.5180 magn: -0.0005 constr: 0.0000 total cpu time spent up to now is 10964.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5624 -13.4969 -7.3311 -6.9807 -6.6586 -5.9228 -5.6457 -4.3445 -3.8335 -3.8244 -3.8216 -3.8151 -3.1391 -3.0606 -3.0569 -3.0502 -2.9625 -2.7004 -2.5703 -2.5634 -2.5547 -2.5539 -2.3775 -2.3522 -2.3489 -2.2937 -2.2935 -2.2759 -2.2369 -2.2365 -2.1521 -2.1494 -2.1475 -2.0738 -1.8989 -1.8890 -1.8855 -1.8508 -1.8503 -1.6665 -1.6126 -1.6099 -1.6096 -1.5436 -1.5022 -1.5002 -1.4973 -1.4753 -1.4734 -1.4640 -1.3570 -1.3532 -1.3454 -1.3428 -1.3255 -1.3167 -1.1494 -1.0632 -1.0622 -1.0600 -1.0547 -1.0522 -1.0485 -1.0424 -1.0382 -0.9202 -0.9127 -0.9104 -0.9072 -0.9060 -0.9051 -0.8912 -0.8899 -0.8849 -0.8782 -0.8313 -0.8267 -0.8257 -0.8219 -0.8022 -0.7995 -0.7977 -0.7713 -0.6997 -0.6996 -0.6983 -0.6956 -0.6235 -0.6076 -0.5278 -0.5269 -0.5255 -0.4986 -0.4692 -0.4682 -0.4648 -0.4608 -0.3352 -0.3311 -0.3285 -0.3245 -0.3021 -0.2759 -0.2728 -0.2573 -0.2445 -0.1885 -0.1746 -0.1732 -0.1709 -0.1675 -0.1658 -0.1597 -0.1558 -0.1163 -0.1073 -0.1039 -0.0942 -0.0694 -0.0584 -0.0471 -0.0418 -0.0393 0.0430 0.0511 0.0589 0.0611 0.0674 0.0726 0.0923 0.1092 0.2077 0.2094 0.2129 0.2354 0.2493 0.2502 0.3996 0.4070 0.4096 0.4303 0.4402 0.4916 0.5121 0.5127 0.5128 0.5130 0.5310 0.5332 0.5653 0.5718 0.5780 0.5880 0.5952 0.6022 0.6024 0.6206 0.6254 0.6807 0.6825 0.7071 0.7300 0.7324 0.7383 0.7685 0.7898 0.7904 0.7937 0.8017 0.8215 0.8271 0.8287 0.8302 0.8309 0.8587 0.8627 0.8921 0.8953 0.9066 0.9193 0.9207 0.9227 0.9311 0.9352 0.9833 1.0032 1.0050 1.0065 1.0209 1.0308 1.0340 1.0432 1.0573 1.0857 1.0871 1.0880 1.0950 1.1496 1.1836 1.1962 1.2031 1.2356 1.2403 1.2558 1.2574 1.2607 1.2616 1.2657 1.2679 1.2696 1.2763 1.3634 1.4167 1.4207 1.4231 1.4374 1.4566 1.4585 1.4620 1.4864 1.5227 1.5337 1.5706 1.5718 1.5991 1.6060 1.6083 1.6088 1.6189 1.6242 1.6257 1.6615 1.6620 1.6863 1.6945 1.6979 1.7528 1.7579 1.7618 1.7754 1.7774 1.7786 1.7838 1.7882 1.7930 1.7945 1.8109 1.8847 1.8862 1.8868 1.8890 1.9034 1.9046 1.9092 1.9109 1.9293 1.9328 1.9915 2.1680 2.1699 2.5075 2.5152 2.5175 2.5486 2.5602 2.5716 2.5816 2.6749 3.1346 3.1440 3.1471 3.1584 3.2497 3.2897 3.3012 3.3216 3.3256 3.6411 3.6494 3.6583 3.8592 4.3211 5.1352 5.1856 5.1998 5.2279 5.2671 5.2843 5.5366 6.0768 6.4793 6.5594 6.7147 6.7402 6.7665 6.8689 6.8992 6.8994 6.9221 7.0820 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5624 -13.4970 -7.3329 -6.9755 -6.3110 -5.8902 -5.3440 -5.2804 -4.3984 -4.0418 -3.5764 -3.5703 -3.2222 -3.0005 -2.9487 -2.9371 -2.9213 -2.7779 -2.6779 -2.6695 -2.6287 -2.5847 -2.3854 -2.3696 -2.3337 -2.2453 -2.2142 -2.1698 -2.1649 -2.0512 -2.0364 -2.0274 -2.0112 -1.9738 -1.8320 -1.7855 -1.7727 -1.7471 -1.7386 -1.7046 -1.6891 -1.6823 -1.6708 -1.5751 -1.5468 -1.4844 -1.4595 -1.4547 -1.4471 -1.4426 -1.4322 -1.4186 -1.3920 -1.3499 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1.0839 1.1328 1.1458 1.1647 1.1724 1.1784 1.1912 1.2043 1.2054 1.2164 1.2289 1.2353 1.2447 1.2587 1.2738 1.2977 1.3031 1.3065 1.3143 1.3182 1.3265 1.3402 1.3971 1.4046 1.4158 1.4195 1.4288 1.4324 1.4358 1.4432 1.4724 1.4907 1.4916 1.5193 1.5214 1.5270 1.5302 1.5680 1.5889 1.5936 1.5989 1.6010 1.6056 1.6208 1.6253 1.6297 1.6394 1.6476 1.6513 1.6645 1.6820 1.6865 1.7031 1.7064 1.7136 1.7166 1.7204 1.7227 1.7474 1.7478 1.7844 1.7875 1.7942 1.7964 1.8073 1.8291 1.8876 1.9060 1.9135 1.9431 1.9440 2.0079 2.1826 2.1888 2.2294 2.2359 2.3860 2.3913 2.4331 2.4702 2.4749 2.6595 2.8660 3.4162 3.4674 3.6263 3.6524 3.6707 3.7696 3.9724 4.1035 4.6403 4.7196 4.9753 4.9898 4.9969 5.0370 5.2296 5.2774 5.4050 5.6055 5.7571 6.0802 6.2657 6.4285 6.5696 6.7958 6.8551 6.9261 6.9835 7.0410 7.2314 7.2651 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5622 -13.4978 -7.3336 -6.9750 -5.9842 -5.8484 -5.0317 -4.9759 -4.9693 -4.1491 -4.1360 -4.1024 -3.7742 -3.4597 -3.1275 -3.0540 -2.7882 -2.6387 -2.4643 -2.4156 -2.3987 -2.1729 -2.1494 -2.1461 -2.1376 -2.0879 -2.0580 -2.0308 -2.0066 -1.9954 -1.9707 -1.9554 -1.9182 -1.8782 -1.7501 -1.7453 -1.7271 -1.7192 -1.6822 -1.6818 -1.6679 -1.6046 -1.5923 -1.5873 -1.5736 -1.5699 -1.5505 -1.5398 -1.5066 -1.5045 -1.4888 -1.4764 -1.4451 -1.4398 -1.4374 -1.4311 -1.3927 -1.3724 -1.3638 -1.3363 -1.2863 -1.2832 -1.1477 -1.1435 -1.1259 -1.1123 -1.0877 -1.0267 -1.0168 -0.9834 -0.9701 -0.9593 -0.9177 -0.8994 -0.8969 -0.8676 -0.8354 -0.8245 -0.7063 -0.6886 -0.6790 -0.6750 -0.6723 -0.6689 -0.6515 -0.6036 -0.5910 -0.5773 -0.5730 -0.5655 -0.5126 -0.4968 -0.4818 -0.4812 -0.3817 -0.3544 -0.3527 -0.2968 -0.2757 -0.2716 -0.2511 -0.2236 -0.2156 -0.2041 -0.1839 -0.1799 -0.1713 -0.1585 -0.1424 -0.1182 -0.1143 -0.1111 -0.1035 -0.1030 -0.0235 -0.0154 -0.0090 0.0066 0.0159 0.0283 0.0354 0.0407 0.0507 0.0632 0.0697 0.0928 0.0949 0.1056 0.1138 0.1302 0.1599 0.1684 0.1723 0.1813 0.1948 0.2121 0.2253 0.2299 0.2413 0.2530 0.3084 0.3519 0.3591 0.3639 0.3838 0.3976 0.3994 0.4336 0.4464 0.4538 0.4651 0.4690 0.4697 0.4726 0.4763 0.5040 0.5102 0.5640 0.6106 0.6235 0.6649 0.6743 0.6757 0.6899 0.6998 0.7094 0.7139 0.7155 0.7248 0.7296 0.7325 0.7703 0.7968 0.8159 0.8306 0.8428 0.8776 0.8895 0.8938 0.8952 0.9053 0.9744 0.9809 0.9859 0.9908 1.0057 1.0346 1.0629 1.0703 1.0757 1.1142 1.1216 1.1248 1.1298 1.1371 1.1421 1.1450 1.1477 1.1741 1.1907 1.1934 1.2360 1.2437 1.2985 1.2999 1.3093 1.3139 1.3187 1.3230 1.3523 1.3650 1.3737 1.3747 1.3773 1.3948 1.4063 1.4159 1.4269 1.4399 1.4438 1.4814 1.5069 1.5321 1.5436 1.5583 1.5625 1.6077 1.6289 1.6321 1.6478 1.6573 1.6656 1.6676 1.6715 1.6903 1.6971 1.6988 1.7044 1.7104 1.7195 1.7325 1.7569 1.7664 1.7727 1.7791 1.7848 1.7879 1.7890 1.7976 1.8057 1.8084 1.8125 1.8195 1.8226 1.8266 1.8547 1.8905 1.8995 1.9023 1.9657 2.3848 2.4583 2.4923 2.4943 2.6233 2.9651 3.1615 3.1841 3.5967 3.6034 3.8172 3.9224 3.9420 3.9554 4.1923 4.2262 4.2955 4.3243 4.3318 4.4711 4.4739 4.5730 5.3630 5.4300 5.5348 5.5479 5.5609 5.5990 5.6881 5.9593 5.9630 6.0551 6.2001 6.4506 6.4785 6.5623 6.6486 6.7687 6.8420 6.8571 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5623 -13.4979 -7.3318 -6.9773 -6.3097 -5.8743 -5.3465 -5.2838 -4.4038 -4.0461 -3.5724 -3.5709 -3.2387 -2.9803 -2.9496 -2.9338 -2.9209 -2.7873 -2.6768 -2.6695 -2.6310 -2.5711 -2.3851 -2.3708 -2.3299 -2.2447 -2.2216 -2.1733 -2.1663 -2.0515 -2.0364 -2.0275 -2.0119 -1.9665 -1.8282 -1.7861 -1.7723 -1.7472 -1.7385 -1.7046 -1.6953 -1.6833 -1.6714 -1.5740 -1.5505 -1.4854 -1.4597 -1.4555 -1.4473 -1.4427 -1.4289 -1.4187 -1.3919 -1.3501 -1.3464 -1.3349 -1.3107 -1.2976 -1.2669 -1.2553 -1.2502 -1.2390 -1.1866 -1.1728 -1.1605 -1.0838 -1.0046 -0.9979 -0.9285 -0.9243 -0.8852 -0.8796 -0.8736 -0.8719 -0.8634 -0.8598 -0.8567 -0.8457 -0.8020 -0.6968 -0.6936 -0.6459 -0.6390 -0.6123 -0.5921 -0.5818 -0.5677 -0.5464 -0.5027 -0.4969 -0.4720 -0.4704 -0.4676 -0.4589 -0.4419 -0.4358 -0.4153 -0.4035 -0.3603 -0.3298 -0.3254 -0.2563 -0.2227 -0.2202 -0.1969 -0.1944 -0.1892 -0.1789 -0.1663 -0.1627 -0.1565 -0.1477 -0.1097 -0.0984 -0.0704 -0.0529 -0.0430 -0.0217 -0.0175 0.0105 0.0232 0.0366 0.0441 0.0468 0.0507 0.0531 0.0884 0.0967 0.1476 0.1612 0.1720 0.1759 0.1873 0.1971 0.2072 0.2107 0.2391 0.2425 0.2563 0.3472 0.3567 0.3768 0.3845 0.3999 0.4044 0.4118 0.4163 0.4247 0.4256 0.4455 0.4578 0.4600 0.4922 0.4964 0.5555 0.6138 0.6244 0.6326 0.6442 0.6468 0.6585 0.6630 0.6708 0.6732 0.6759 0.6842 0.6989 0.7177 0.8040 0.8164 0.8211 0.8224 0.8633 0.8691 0.8752 0.8933 0.9392 0.9463 0.9501 0.9636 0.9786 0.9954 1.0249 1.0435 1.0445 1.0619 1.0745 1.0841 1.1323 1.1453 1.1638 1.1734 1.1794 1.1903 1.2049 1.2077 1.2170 1.2280 1.2350 1.2445 1.2529 1.2738 1.2967 1.3029 1.3064 1.3136 1.3181 1.3265 1.3401 1.3959 1.4037 1.4127 1.4190 1.4285 1.4332 1.4360 1.4428 1.4699 1.4920 1.4970 1.5203 1.5209 1.5271 1.5295 1.5678 1.5898 1.5932 1.5989 1.6017 1.6064 1.6190 1.6229 1.6301 1.6397 1.6482 1.6523 1.6640 1.6800 1.6878 1.7025 1.7050 1.7125 1.7159 1.7203 1.7229 1.7445 1.7478 1.7851 1.7893 1.7943 1.7968 1.8085 1.8298 1.8853 1.9077 1.9143 1.9437 1.9463 2.0083 2.1822 2.1904 2.2294 2.2352 2.3825 2.3950 2.4243 2.4708 2.4822 2.6539 2.8686 3.4272 3.4529 3.6302 3.6430 3.6692 3.7571 3.9608 4.1059 4.6541 4.7039 4.9800 4.9880 4.9955 5.0341 5.1642 5.3014 5.4032 5.5999 5.7577 6.0796 6.2147 6.4077 6.5663 6.8111 6.8810 6.9225 6.9751 7.1000 7.2408 7.2674 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5622 -13.4978 -7.3335 -6.9750 -5.9813 -5.8518 -5.0348 -4.9733 -4.9694 -4.1458 -4.1335 -4.1038 -3.7790 -3.4637 -3.1115 -3.0527 -2.8105 -2.6349 -2.4626 -2.4143 -2.3952 -2.1721 -2.1493 -2.1469 -2.1380 -2.0855 -2.0556 -2.0361 -2.0061 -1.9961 -1.9691 -1.9542 -1.9182 -1.8783 -1.7507 -1.7454 -1.7277 -1.7184 -1.6824 -1.6811 -1.6681 -1.6060 -1.5918 -1.5839 -1.5737 -1.5705 -1.5532 -1.5375 -1.5055 -1.5032 -1.4888 -1.4809 -1.4454 -1.4398 -1.4379 -1.4310 -1.3919 -1.3710 -1.3659 -1.3359 -1.2851 -1.2845 -1.1470 -1.1445 -1.1262 -1.1112 -1.0879 -1.0238 -1.0190 -0.9840 -0.9667 -0.9643 -0.9159 -0.8984 -0.8950 -0.8677 -0.8333 -0.8281 -0.7048 -0.6944 -0.6771 -0.6746 -0.6724 -0.6695 -0.6524 -0.6052 -0.5908 -0.5773 -0.5740 -0.5656 -0.5080 -0.4961 -0.4819 -0.4810 -0.3841 -0.3542 -0.3530 -0.2969 -0.2767 -0.2710 -0.2511 -0.2232 -0.2148 -0.2032 -0.1843 -0.1802 -0.1716 -0.1588 -0.1428 -0.1186 -0.1126 -0.1096 -0.1060 -0.1018 -0.0206 -0.0139 -0.0119 0.0048 0.0108 0.0335 0.0388 0.0402 0.0514 0.0641 0.0693 0.0924 0.0951 0.1032 0.1143 0.1289 0.1607 0.1678 0.1717 0.1829 0.1950 0.2137 0.2246 0.2307 0.2413 0.2538 0.3083 0.3520 0.3570 0.3643 0.3836 0.3978 0.3998 0.4338 0.4495 0.4560 0.4657 0.4694 0.4701 0.4721 0.4782 0.5025 0.5060 0.5603 0.6063 0.6244 0.6640 0.6731 0.6770 0.6897 0.7012 0.7085 0.7130 0.7193 0.7259 0.7283 0.7353 0.7710 0.7975 0.8145 0.8266 0.8450 0.8814 0.8902 0.8929 0.8940 0.9050 0.9728 0.9827 0.9859 0.9938 1.0012 1.0328 1.0634 1.0705 1.0756 1.1107 1.1206 1.1245 1.1307 1.1356 1.1435 1.1452 1.1484 1.1726 1.1892 1.1929 1.2366 1.2440 1.2996 1.3004 1.3120 1.3160 1.3191 1.3246 1.3530 1.3694 1.3739 1.3767 1.3783 1.3883 1.4066 1.4151 1.4259 1.4332 1.4437 1.4812 1.5057 1.5322 1.5446 1.5607 1.5634 1.6083 1.6289 1.6312 1.6446 1.6574 1.6657 1.6681 1.6717 1.6916 1.6973 1.6986 1.7047 1.7100 1.7190 1.7321 1.7562 1.7663 1.7728 1.7798 1.7851 1.7881 1.7887 1.7976 1.8056 1.8085 1.8119 1.8197 1.8231 1.8276 1.8542 1.8909 1.8984 1.9015 1.9637 2.3849 2.4604 2.4903 2.4952 2.6246 2.9544 3.1636 3.1810 3.5994 3.6018 3.8243 3.9242 3.9428 3.9827 4.1952 4.2175 4.2979 4.3245 4.3404 4.4666 4.4743 4.5225 5.3806 5.4652 5.5355 5.5473 5.5613 5.5889 5.7472 5.9477 5.9622 6.0341 6.1665 6.4375 6.4833 6.5001 6.6783 6.7921 6.8462 6.8684 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5534 -13.4940 -7.3284 -6.9765 -6.7076 -5.9348 -5.6834 -4.3770 -3.8399 -3.8331 -3.8305 -3.8242 -3.1054 -3.0394 -3.0358 -3.0293 -2.9121 -2.5871 -2.2335 -2.2317 -2.2096 -2.2087 -2.0998 -2.0472 -2.0466 -2.0392 -2.0353 -2.0339 -2.0107 -1.9989 -1.9984 -1.9687 -1.9680 -1.9289 -1.5115 -1.4886 -1.3654 -1.3411 -1.3063 -1.3059 -1.2955 -1.2750 -1.2749 -1.1848 -1.1838 -1.1825 -1.1295 -0.9932 -0.9883 -0.9841 -0.9817 -0.9606 -0.9096 -0.9088 -0.8957 -0.8298 -0.6776 -0.6718 -0.6689 -0.6557 -0.5542 -0.5266 -0.4749 -0.4718 -0.4699 -0.4646 -0.3738 -0.3717 -0.3637 -0.3615 -0.3585 -0.3541 -0.3516 -0.3468 -0.3445 -0.3405 -0.2890 -0.2761 -0.2735 -0.2401 -0.2213 -0.2202 -0.2194 -0.2070 -0.1481 -0.1477 -0.1477 -0.1464 -0.0228 -0.0212 -0.0191 -0.0032 0.0091 0.0121 0.0143 0.0187 0.0194 0.1864 0.1880 0.2179 0.2189 0.2658 0.2872 0.2899 0.2968 0.3501 0.3588 0.3753 0.3793 0.4014 0.4041 0.4069 0.4107 0.4174 0.4843 0.4945 0.4951 0.5014 0.5192 0.5231 0.6003 0.6147 0.6235 0.6261 0.6271 0.6285 0.6321 0.6897 0.6915 0.7030 0.7191 0.8182 0.8265 0.8325 0.8471 0.8474 0.8548 0.8600 0.8717 0.9585 0.9592 1.0473 1.0944 1.1640 1.1778 1.1855 1.1984 1.2050 1.2155 1.2243 1.2273 1.2279 1.2281 1.2290 1.2646 1.2674 1.2736 1.2889 1.2895 1.3076 1.3084 1.3191 1.3544 1.3893 1.3896 1.3925 1.3939 1.4021 1.4040 1.4256 1.4611 1.4665 1.4811 1.5032 1.5071 1.5128 1.5311 1.5348 1.5360 1.5411 1.5721 1.5878 1.5898 1.5931 1.6323 1.6329 1.6350 1.6374 1.6497 1.6668 1.6773 1.6855 1.6896 1.7194 1.7341 1.7346 1.7360 1.7505 1.7936 1.7994 1.8437 1.8462 1.8571 1.8634 1.8778 1.9389 1.9631 1.9710 1.9885 1.9965 1.9984 2.0010 2.0047 2.0068 2.0143 2.0175 2.0354 2.0810 2.0828 2.0876 2.1379 2.1709 2.2068 2.2830 2.3287 2.3315 2.3548 2.3802 2.3827 2.3831 2.3948 2.4011 2.4045 2.4081 2.4125 2.4178 2.4232 2.4361 2.4369 2.4622 2.4626 2.5153 2.5359 2.5390 2.5402 2.5436 2.5456 2.5535 2.6296 2.6542 2.6651 2.6670 2.6861 2.6890 2.6946 2.6970 2.6986 2.7038 2.8314 2.8677 2.8733 2.9013 2.9785 3.0047 3.0775 3.0901 3.0930 3.1215 3.3280 3.5475 3.5604 3.5611 3.6272 3.7864 3.7903 3.7921 3.8068 4.0716 4.0787 4.0881 4.2241 4.3446 5.1639 5.2132 5.2362 5.4571 5.4995 5.5297 5.7556 6.0713 6.5218 6.6106 6.8107 6.8250 6.8542 6.9649 7.0545 7.0966 7.0967 7.1066 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5533 -13.4941 -7.3303 -6.9699 -6.3600 -5.8939 -5.3889 -5.3240 -4.4317 -4.0679 -3.5682 -3.5631 -3.2136 -2.9309 -2.8650 -2.8563 -2.8529 -2.6908 -2.5440 -2.4613 -2.4592 -2.4083 -2.0669 -2.0619 -2.0373 -2.0214 -1.9843 -1.8926 -1.8481 -1.8067 -1.7917 -1.7814 -1.6426 -1.6226 -1.4683 -1.3587 -1.3434 -1.3385 -1.3292 -1.3091 -1.2344 -1.1967 -1.1903 -1.1883 -1.1692 -1.1614 -1.1124 -0.9948 -0.9832 -0.9367 -0.9313 -0.9184 -0.8936 -0.8910 -0.8894 -0.8833 -0.8736 -0.8242 -0.8222 -0.7991 -0.7871 -0.7800 -0.7166 -0.6131 -0.5902 -0.5599 -0.4951 -0.4700 -0.4646 -0.4546 -0.4327 -0.4039 -0.3990 -0.3721 -0.3615 -0.3513 -0.3479 -0.3429 -0.3107 -0.2396 -0.1277 -0.1054 -0.1036 -0.0797 -0.0713 -0.0677 -0.0480 -0.0308 0.0081 0.0176 0.0205 0.0383 0.0562 0.0577 0.0648 0.0655 0.1495 0.1554 0.1844 0.2066 0.3124 0.3229 0.3361 0.3408 0.3459 0.3526 0.3718 0.3733 0.3952 0.4020 0.4076 0.4113 0.4496 0.4718 0.4954 0.5155 0.5197 0.5222 0.5731 0.5802 0.6097 0.6139 0.6186 0.6229 0.6566 0.6725 0.6783 0.6947 0.6966 0.7219 0.7958 0.8191 0.8231 0.8424 0.8501 0.8576 0.8648 0.8969 0.9643 0.9660 0.9699 1.0095 1.0145 1.0221 1.0268 1.0345 1.0550 1.0572 1.0685 1.0754 1.0830 1.1119 1.1246 1.1326 1.1476 1.2155 1.2199 1.2305 1.2368 1.2422 1.2567 1.2859 1.2891 1.2946 1.3028 1.3134 1.3812 1.3838 1.3933 1.4137 1.4272 1.4331 1.4504 1.4554 1.4876 1.5011 1.5292 1.5696 1.5842 1.5885 1.5930 1.6088 1.6341 1.6737 1.6857 1.6883 1.7052 1.7110 1.7243 1.7504 1.7545 1.7821 1.8050 1.8316 1.8376 1.8696 1.8792 1.8803 1.8906 1.9156 1.9375 1.9402 1.9518 1.9799 1.9818 2.0062 2.0069 2.0265 2.0476 2.0549 2.0691 2.0733 2.0778 2.0848 2.0882 2.0915 2.1019 2.1284 2.1708 2.1818 2.2220 2.2244 2.2320 2.2361 2.2470 2.2674 2.2735 2.2788 2.2850 2.2970 2.3028 2.3055 2.3169 2.3237 2.3364 2.3557 2.3883 2.3929 2.4060 2.4267 2.4416 2.4508 2.4527 2.4619 2.4641 2.4709 2.4813 2.5057 2.5086 2.5438 2.5493 2.5529 2.5713 2.6189 2.6693 2.6933 2.6996 2.7398 2.7912 2.7977 2.8107 2.8224 2.8265 2.9247 2.9377 2.9379 2.9931 3.0351 3.1600 3.3306 3.6878 3.7494 3.8417 4.0125 4.0171 4.0427 4.2435 4.4744 4.8548 4.9487 5.0709 5.2399 5.3184 5.3310 5.4009 5.4807 5.5607 5.7683 5.9484 6.1956 6.3093 6.4370 6.7615 6.8708 6.9071 7.0142 7.0690 7.1542 7.3598 7.4117 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5532 -13.4949 -7.3310 -6.9693 -6.0254 -5.8558 -5.0726 -5.0141 -5.0075 -4.1660 -4.1532 -4.1127 -3.7861 -3.4087 -3.0760 -3.0036 -2.6526 -2.4884 -2.3317 -2.2464 -2.2296 -1.8391 -1.8338 -1.8258 -1.8212 -1.7984 -1.7620 -1.7483 -1.7367 -1.7103 -1.6988 -1.6572 -1.6153 -1.5850 -1.3425 -1.3396 -1.3266 -1.3141 -1.2986 -1.2946 -1.2179 -1.2066 -1.1687 -1.1473 -1.1424 -1.1232 -1.1118 -1.0909 -1.0838 -1.0755 -1.0678 -1.0334 -0.9613 -0.9594 -0.9381 -0.9161 -0.8949 -0.8887 -0.8808 -0.8045 -0.7605 -0.7594 -0.7555 -0.7093 -0.7053 -0.6752 -0.6207 -0.5800 -0.5684 -0.5474 -0.4439 -0.4397 -0.4199 -0.3989 -0.3933 -0.3518 -0.3485 -0.3436 -0.2921 -0.2684 -0.2440 -0.2012 -0.1970 -0.1859 -0.1364 -0.1242 -0.0466 -0.0434 0.0058 0.0091 0.0421 0.0442 0.0944 0.0947 0.1683 0.2078 0.2337 0.2374 0.2493 0.2634 0.2779 0.2806 0.2990 0.3005 0.3280 0.3803 0.3943 0.3955 0.4002 0.4185 0.4214 0.4244 0.4298 0.4388 0.4737 0.4881 0.5362 0.6137 0.6235 0.6253 0.6407 0.6434 0.6749 0.6897 0.6937 0.7078 0.7142 0.7155 0.7353 0.7455 0.7984 0.8069 0.8301 0.8361 0.8442 0.8561 0.8655 0.8668 0.8701 0.8882 0.9092 0.9654 0.9908 0.9976 1.0029 1.0102 1.0186 1.0262 1.0348 1.0400 1.0482 1.0718 1.0800 1.1004 1.1293 1.1342 1.1369 1.1582 1.2469 1.2586 1.2932 1.2950 1.3113 1.3241 1.3354 1.3402 1.3424 1.3501 1.3698 1.3881 1.3898 1.4440 1.4480 1.4638 1.4656 1.4780 1.5027 1.5301 1.5366 1.5380 1.5424 1.5971 1.6024 1.6061 1.6145 1.6239 1.6349 1.7065 1.7469 1.7479 1.7530 1.7550 1.7713 1.7939 1.7974 1.8021 1.8139 1.8205 1.8250 1.8457 1.8496 1.8914 1.9180 1.9356 1.9386 1.9698 1.9731 1.9802 2.0127 2.0309 2.0350 2.0366 2.0451 2.0499 2.0716 2.0747 2.0847 2.0946 2.1148 2.1216 2.1419 2.1783 2.1822 2.2012 2.2543 2.2667 2.2847 2.3109 2.3318 2.3574 2.3620 2.3710 2.3809 2.3878 2.3978 2.4116 2.4134 2.4150 2.4206 2.4306 2.4527 2.4981 2.5033 2.5106 2.5198 2.5309 2.5378 2.5411 2.5497 2.5573 2.5606 2.5740 2.5807 2.5940 2.5975 2.6194 2.6244 2.6670 2.6758 2.6915 2.9047 2.9187 3.0307 3.0323 3.0521 3.3370 3.6029 3.6260 4.0495 4.0602 4.1093 4.2365 4.3179 4.3351 4.4972 4.5419 4.5552 4.5658 4.5767 4.7330 4.7405 4.7839 5.4616 5.5662 5.7329 5.7759 5.7963 5.8080 5.8834 6.1356 6.2293 6.2326 6.3004 6.5911 6.6616 6.6811 6.7390 6.8014 7.0261 7.0478 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5533 -13.4950 -7.3291 -6.9719 -6.3588 -5.8766 -5.3914 -5.3278 -4.4373 -4.0724 -3.5647 -3.5631 -3.2301 -2.9075 -2.8664 -2.8552 -2.8518 -2.7041 -2.5379 -2.4607 -2.4587 -2.4009 -2.0668 -2.0624 -2.0367 -2.0222 -1.9963 -1.8925 -1.8457 -1.8080 -1.7876 -1.7775 -1.6425 -1.6236 -1.4651 -1.3583 -1.3470 -1.3384 -1.3298 -1.3137 -1.2346 -1.1970 -1.1909 -1.1897 -1.1666 -1.1616 -1.1136 -0.9945 -0.9847 -0.9377 -0.9322 -0.9163 -0.8953 -0.8912 -0.8897 -0.8816 -0.8722 -0.8227 -0.8211 -0.8014 -0.7868 -0.7836 -0.7201 -0.6136 -0.5907 -0.5548 -0.4941 -0.4713 -0.4646 -0.4541 -0.4366 -0.4026 -0.3991 -0.3746 -0.3563 -0.3514 -0.3475 -0.3428 -0.3109 -0.2393 -0.1265 -0.1066 -0.1028 -0.0796 -0.0711 -0.0678 -0.0483 -0.0311 0.0081 0.0167 0.0206 0.0382 0.0570 0.0583 0.0631 0.0673 0.1508 0.1532 0.1837 0.2078 0.3124 0.3229 0.3356 0.3410 0.3467 0.3531 0.3680 0.3743 0.3977 0.4010 0.4068 0.4095 0.4521 0.4719 0.4966 0.5159 0.5197 0.5231 0.5713 0.5793 0.6100 0.6128 0.6182 0.6239 0.6564 0.6707 0.6801 0.6935 0.6964 0.7191 0.7964 0.8193 0.8227 0.8424 0.8534 0.8597 0.8628 0.8969 0.9629 0.9676 0.9688 1.0008 1.0135 1.0240 1.0262 1.0350 1.0568 1.0596 1.0681 1.0731 1.0867 1.1104 1.1265 1.1362 1.1454 1.2138 1.2251 1.2335 1.2366 1.2418 1.2555 1.2861 1.2872 1.2893 1.3053 1.3142 1.3819 1.3866 1.3892 1.4134 1.4266 1.4329 1.4514 1.4595 1.4874 1.5004 1.5276 1.5697 1.5839 1.5909 1.5937 1.6073 1.6318 1.6665 1.6857 1.6893 1.7062 1.7128 1.7244 1.7498 1.7543 1.7826 1.8055 1.8322 1.8369 1.8645 1.8788 1.8805 1.8916 1.9151 1.9381 1.9405 1.9509 1.9780 1.9841 2.0035 2.0069 2.0233 2.0473 2.0540 2.0688 2.0724 2.0755 2.0834 2.0888 2.0926 2.1083 2.1293 2.1714 2.1809 2.2222 2.2246 2.2331 2.2354 2.2479 2.2664 2.2726 2.2775 2.2866 2.2926 2.3045 2.3097 2.3146 2.3235 2.3369 2.3563 2.3875 2.3937 2.4025 2.4268 2.4411 2.4510 2.4523 2.4614 2.4645 2.4711 2.4812 2.5057 2.5111 2.5442 2.5492 2.5539 2.5710 2.6198 2.6667 2.6947 2.7007 2.7400 2.7913 2.7980 2.8110 2.8218 2.8257 2.9207 2.9358 2.9406 2.9939 3.0396 3.1533 3.3333 3.6969 3.7364 3.8423 3.9902 4.0157 4.0497 4.2300 4.4763 4.8688 4.9325 5.0734 5.2404 5.3130 5.3285 5.3393 5.5042 5.5781 5.7404 5.9443 6.1955 6.2866 6.4079 6.7592 6.8850 6.9252 6.9984 7.0978 7.2327 7.3496 7.4032 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5532 -13.4949 -7.3309 -6.9693 -6.0233 -5.8585 -5.0758 -5.0114 -5.0076 -4.1626 -4.1508 -4.1141 -3.7910 -3.4130 -3.0593 -3.0025 -2.6793 -2.4825 -2.3263 -2.2449 -2.2260 -1.8372 -1.8328 -1.8278 -1.8210 -1.8034 -1.7623 -1.7480 -1.7364 -1.7088 -1.6981 -1.6556 -1.6153 -1.5849 -1.3437 -1.3382 -1.3272 -1.3141 -1.2978 -1.2945 -1.2185 -1.2029 -1.1725 -1.1459 -1.1439 -1.1230 -1.1136 -1.0909 -1.0830 -1.0768 -1.0658 -1.0341 -0.9608 -0.9601 -0.9384 -0.9157 -0.8945 -0.8879 -0.8822 -0.8045 -0.7622 -0.7582 -0.7561 -0.7093 -0.7069 -0.6733 -0.6205 -0.5693 -0.5671 -0.5569 -0.4477 -0.4381 -0.4197 -0.3981 -0.3944 -0.3517 -0.3484 -0.3428 -0.2923 -0.2671 -0.2436 -0.1993 -0.1976 -0.1890 -0.1422 -0.1197 -0.0472 -0.0423 0.0049 0.0091 0.0426 0.0437 0.0941 0.0947 0.1683 0.2073 0.2317 0.2386 0.2491 0.2642 0.2778 0.2810 0.2996 0.3010 0.3278 0.3798 0.3939 0.3950 0.3997 0.4186 0.4220 0.4260 0.4307 0.4388 0.4763 0.4847 0.5364 0.6127 0.6235 0.6256 0.6345 0.6517 0.6754 0.6917 0.6943 0.7072 0.7121 0.7139 0.7374 0.7460 0.8010 0.8078 0.8291 0.8371 0.8449 0.8560 0.8654 0.8679 0.8700 0.8907 0.9026 0.9565 0.9907 0.9977 1.0051 1.0104 1.0156 1.0300 1.0382 1.0390 1.0481 1.0771 1.0872 1.0939 1.1292 1.1343 1.1376 1.1583 1.2423 1.2613 1.2918 1.2930 1.3110 1.3291 1.3355 1.3407 1.3426 1.3481 1.3699 1.3880 1.3899 1.4401 1.4444 1.4624 1.4664 1.4792 1.5047 1.5310 1.5366 1.5385 1.5405 1.5964 1.6039 1.6072 1.6110 1.6234 1.6317 1.6991 1.7466 1.7496 1.7527 1.7558 1.7682 1.7939 1.7989 1.8026 1.8166 1.8194 1.8270 1.8466 1.8505 1.8938 1.9183 1.9357 1.9387 1.9728 1.9798 1.9822 2.0120 2.0304 2.0329 2.0376 2.0425 2.0483 2.0603 2.0824 2.0852 2.0947 2.1118 2.1208 2.1416 2.1787 2.1829 2.2011 2.2563 2.2680 2.2846 2.3089 2.3325 2.3571 2.3642 2.3714 2.3828 2.3868 2.3981 2.4115 2.4131 2.4152 2.4187 2.4307 2.4524 2.4984 2.5024 2.5101 2.5201 2.5310 2.5378 2.5419 2.5495 2.5578 2.5607 2.5737 2.5818 2.5925 2.5985 2.6155 2.6241 2.6674 2.6758 2.6892 2.9055 2.9238 3.0299 3.0319 3.0503 3.3289 3.6050 3.6230 4.0518 4.0587 4.1162 4.2639 4.3216 4.3353 4.4984 4.5460 4.5500 4.5704 4.5714 4.7137 4.7404 4.7573 5.4676 5.6029 5.7569 5.7852 5.7903 5.8088 5.9152 6.1104 6.2270 6.2330 6.2723 6.5089 6.6727 6.6846 6.7396 6.8176 7.0385 7.0527 the Fermi energy is 2.3463 ev ! total energy = -4875.93500903 Ry Harris-Foulkes estimate = -4875.93500903 Ry estimated scf accuracy < 9.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70812.73653772 Ry hartree contribution = 35943.77699314 Ry xc contribution = -2022.12891400 Ry ewald contribution = 32017.47300003 Ry Dispersion Correction = -2.25815388 Ry smearing contrib. (-TS) = -0.06139660 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.206E-04 4.894E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00001560 0.00037412 0.00789606 atom 2 type 1 force = -0.00041404 -0.00001402 0.00788174 atom 3 type 1 force = -0.00014893 0.00008143 0.00606706 atom 4 type 1 force = -0.00000323 -0.00002190 0.00727399 atom 5 type 1 force = -0.00132577 0.00108951 -0.01541167 atom 6 type 1 force = -0.00119973 0.00104127 -0.01583380 atom 7 type 1 force = 0.00053593 0.00100822 -0.00120286 atom 8 type 1 force = 0.00117381 -0.00101378 -0.00009630 atom 9 type 1 force = 0.00123898 -0.00062098 0.00063138 atom 10 type 1 force = 0.00096065 -0.00096267 0.00052007 atom 11 type 1 force = 0.00015554 -0.00037603 -0.00064944 atom 12 type 1 force = -0.00017706 -0.00018802 -0.00095367 atom 13 type 1 force = 0.00000157 -0.00035530 0.00785492 atom 14 type 1 force = 0.00022941 0.00003549 0.00786407 atom 15 type 1 force = -0.00016576 -0.00005442 0.00609789 atom 16 type 1 force = 0.00000155 0.00010804 0.00621291 atom 17 type 1 force = -0.00117075 0.00064569 -0.01541286 atom 18 type 1 force = -0.00069844 0.00052010 -0.01470005 atom 19 type 1 force = -0.00082987 -0.00103472 0.00032585 atom 20 type 1 force = 0.00074891 -0.00012495 0.00015259 atom 21 type 1 force = -0.00089949 0.00008856 0.00111986 atom 22 type 1 force = 0.00027583 0.00089292 -0.00050025 atom 23 type 1 force = 0.00121107 0.00065076 0.00003383 atom 24 type 1 force = -0.00021562 -0.00088511 -0.00108691 atom 25 type 1 force = -0.00002077 -0.00025005 0.00788939 atom 26 type 1 force = 0.00034608 0.00000143 0.00783777 atom 27 type 1 force = 0.00005612 0.00007446 0.00618232 atom 28 type 1 force = -0.00001727 -0.00001597 0.00616784 atom 29 type 1 force = -0.00085683 0.00045705 -0.01495485 atom 30 type 1 force = -0.00069652 0.00072160 -0.01498149 atom 31 type 1 force = 0.00064679 0.00124250 0.00020991 atom 32 type 1 force = -0.00077211 -0.00128444 -0.00058623 atom 33 type 1 force = -0.00056818 -0.00054419 0.00170159 atom 34 type 1 force = -0.00013886 0.00011689 0.00099947 atom 35 type 1 force = -0.00016696 0.00026994 -0.00099195 atom 36 type 1 force = 0.00156362 0.00123702 0.00047924 atom 37 type 1 force = -0.00001364 0.00026128 0.00778091 atom 38 type 1 force = -0.00027160 0.00003508 0.00783003 atom 39 type 1 force = 0.00003776 -0.00001995 0.00606954 atom 40 type 1 force = -0.00006246 0.00010275 0.00621901 atom 41 type 1 force = -0.00073726 0.00108448 -0.01432917 atom 42 type 1 force = -0.00120832 0.00025738 -0.01467598 atom 43 type 1 force = 0.00084336 0.00017208 0.00043943 atom 44 type 1 force = -0.00043659 0.00020575 0.00040277 atom 45 type 1 force = 0.00088145 0.00033682 0.00151226 atom 46 type 1 force = 0.00004221 -0.00095049 0.00085703 atom 47 type 1 force = -0.00086541 -0.00013454 0.00249581 atom 48 type 1 force = 0.00020134 -0.00117211 -0.00056284 atom 49 type 2 force = 0.00092225 0.00153693 -0.00091944 atom 50 type 2 force = -0.00282710 -0.00274059 0.00166098 atom 51 type 3 force = 0.00098162 0.00034793 0.00041451 atom 52 type 3 force = -0.00044300 0.00016432 0.00175517 atom 53 type 3 force = 0.00385818 -0.00177685 -0.00224986 atom 54 type 3 force = 0.00042197 -0.00062072 0.00126242 Total force = 0.010108 Total SCF correction = 0.000021 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.206E-04 4.894E-04 total stress (Ry/bohr**3) (kbar) P= -27.29 -0.00024676 0.00000047 0.00000831 -36.30 0.07 1.22 0.00000047 -0.00024756 -0.00000699 0.07 -36.42 -1.03 0.00000831 -0.00000699 -0.00006224 1.22 -1.03 -9.16 number of scf cycles = 71 number of bfgs steps = 70 energy old = -4875.9347974817 Ry energy new = -4875.9350090314 Ry CASE: energy _new < energy _old new trust radius = 0.0834830257 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.754719866 3.522284998 5.206081797 Ni 3.505647917 1.772542068 5.203400031 Ni 3.501815941 3.518587462 6.926986193 Ni 1.758459192 1.777809114 6.924579636 Ni 1.723359244 3.567034417 8.583255703 Ni 3.505910828 1.781601637 8.695183706 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.758760886 7.046226758 5.204902482 Ni 3.510521437 5.281798048 5.203539805 Ni 3.502574919 7.061700755 6.917406497 Ni 1.753052627 5.288330818 6.903779251 Ni 1.716711246 7.030744442 8.571583808 Ni 3.511360968 5.306100831 8.594520707 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.263932393 3.519966780 5.206037254 Ni 7.028538074 1.771685824 5.203246041 Ni 7.022709313 3.527450040 6.901484884 Ni 5.242114732 1.776043229 6.912035337 Ni 5.278058692 3.540390140 8.589191294 Ni 7.009082137 1.765289635 8.574563250 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.265815663 7.041581907 5.201264476 Ni 7.030413920 5.279815224 5.199198471 Ni 7.018266371 7.047128989 6.889551613 Ni 5.257390404 5.288731406 6.901664495 Ni 5.275850107 7.042004079 8.566351024 Ni 7.009077281 5.303039536 8.585825351 N 3.402863329 1.585205074 10.689151352 N 2.265222357 2.243811112 11.317968316 H 4.256607874 1.995203149 11.082725438 H 3.424986970 0.566549607 10.852777918 H 2.045688429 1.776968145 12.207758660 H 1.472636658 2.073470307 10.677285799 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001032 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001032 negative rho (up, down): 6.300E-04 5.053E-04 total cpu time spent up to now is 10997.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.321E-04 5.873E-04 total cpu time spent up to now is 11019.1 secs total energy = -4875.93517095 Ry Harris-Foulkes estimate = -4875.93529554 Ry estimated scf accuracy < 0.00109444 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.3 negative rho (up, down): 7.151E-04 5.695E-04 total cpu time spent up to now is 11027.2 secs total energy = -4875.93494126 Ry Harris-Foulkes estimate = -4875.93539235 Ry estimated scf accuracy < 0.01329141 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 1.0 negative rho (up, down): 7.113E-04 5.671E-04 total cpu time spent up to now is 11034.4 secs total energy = -4875.93505967 Ry Harris-Foulkes estimate = -4875.93529091 Ry estimated scf accuracy < 0.00776601 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 1.0 negative rho (up, down): 7.171E-04 5.755E-04 total cpu time spent up to now is 11041.6 secs total energy = -4875.93490093 Ry Harris-Foulkes estimate = -4875.93541834 Ry estimated scf accuracy < 0.04714255 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 1.0 negative rho (up, down): 6.655E-04 5.250E-04 total cpu time spent up to now is 11048.7 secs total energy = -4875.93505031 Ry Harris-Foulkes estimate = -4875.93532072 Ry estimated scf accuracy < 0.01505375 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.0 negative rho (up, down): 6.444E-04 5.076E-04 total cpu time spent up to now is 11056.5 secs total energy = -4875.93509671 Ry Harris-Foulkes estimate = -4875.93530844 Ry estimated scf accuracy < 0.00355717 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.0 negative rho (up, down): 6.393E-04 5.029E-04 total cpu time spent up to now is 11064.2 secs total energy = -4875.93519593 Ry Harris-Foulkes estimate = -4875.93522294 Ry estimated scf accuracy < 0.00038582 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 1.0 negative rho (up, down): 6.326E-04 4.989E-04 total cpu time spent up to now is 11071.4 secs total energy = -4875.93521245 Ry Harris-Foulkes estimate = -4875.93522173 Ry estimated scf accuracy < 0.00020871 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-08, avg # of iterations = 2.0 negative rho (up, down): 6.299E-04 4.984E-04 total cpu time spent up to now is 11079.1 secs total energy = -4875.93520722 Ry Harris-Foulkes estimate = -4875.93523955 Ry estimated scf accuracy < 0.00063412 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-08, avg # of iterations = 1.0 negative rho (up, down): 6.271E-04 4.943E-04 total cpu time spent up to now is 11086.5 secs total energy = -4875.93522046 Ry Harris-Foulkes estimate = -4875.93522719 Ry estimated scf accuracy < 0.00004643 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.40E-09, avg # of iterations = 1.7 negative rho (up, down): 6.255E-04 4.941E-04 total cpu time spent up to now is 11094.2 secs total energy = -4875.93522205 Ry Harris-Foulkes estimate = -4875.93523013 Ry estimated scf accuracy < 0.00015210 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.40E-09, avg # of iterations = 1.3 negative rho (up, down): 6.242E-04 4.928E-04 total cpu time spent up to now is 11101.6 secs total energy = -4875.93522581 Ry Harris-Foulkes estimate = -4875.93522814 Ry estimated scf accuracy < 0.00003890 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.87E-09, avg # of iterations = 1.0 negative rho (up, down): 6.232E-04 4.918E-04 total cpu time spent up to now is 11108.7 secs total energy = -4875.93522681 Ry Harris-Foulkes estimate = -4875.93522769 Ry estimated scf accuracy < 0.00002363 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.911E-04 total cpu time spent up to now is 11115.9 secs total energy = -4875.93522640 Ry Harris-Foulkes estimate = -4875.93522838 Ry estimated scf accuracy < 0.00007831 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.906E-04 total cpu time spent up to now is 11123.0 secs total energy = -4875.93522483 Ry Harris-Foulkes estimate = -4875.93523031 Ry estimated scf accuracy < 0.00063451 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.904E-04 total cpu time spent up to now is 11130.3 secs total energy = -4875.93522727 Ry Harris-Foulkes estimate = -4875.93522807 Ry estimated scf accuracy < 0.00001540 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.905E-04 total cpu time spent up to now is 11137.5 secs total energy = -4875.93522757 Ry Harris-Foulkes estimate = -4875.93522790 Ry estimated scf accuracy < 0.00000582 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 negative rho (up, down): 6.213E-04 4.903E-04 total cpu time spent up to now is 11146.2 secs total energy = -4875.93522770 Ry Harris-Foulkes estimate = -4875.93522788 Ry estimated scf accuracy < 0.00000198 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 2.0 negative rho (up, down): 6.212E-04 4.904E-04 total cpu time spent up to now is 11154.0 secs total energy = -4875.93522764 Ry Harris-Foulkes estimate = -4875.93522796 Ry estimated scf accuracy < 0.00000625 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 2.0 negative rho (up, down): 6.211E-04 4.902E-04 total cpu time spent up to now is 11161.7 secs total energy = -4875.93522771 Ry Harris-Foulkes estimate = -4875.93522792 Ry estimated scf accuracy < 0.00000409 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.901E-04 total cpu time spent up to now is 11168.8 secs total energy = -4875.93522780 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.900E-04 total cpu time spent up to now is 11175.9 secs total energy = -4875.93522779 Ry Harris-Foulkes estimate = -4875.93522786 Ry estimated scf accuracy < 0.00000093 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.900E-04 total cpu time spent up to now is 11183.0 secs total energy = -4875.93522779 Ry Harris-Foulkes estimate = -4875.93522787 Ry estimated scf accuracy < 0.00000163 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.900E-04 total cpu time spent up to now is 11190.2 secs total energy = -4875.93522782 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000078 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.899E-04 total cpu time spent up to now is 11197.4 secs total energy = -4875.93522783 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-11, avg # of iterations = 1.1 negative rho (up, down): 6.209E-04 4.899E-04 total cpu time spent up to now is 11204.5 secs total energy = -4875.93522780 Ry Harris-Foulkes estimate = -4875.93522786 Ry estimated scf accuracy < 0.00000466 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.899E-04 total cpu time spent up to now is 11211.5 secs total energy = -4875.93522782 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000170 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.10E-11, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.899E-04 total cpu time spent up to now is 11218.6 secs total energy = -4875.93522783 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 11225.8 secs total energy = -4875.93522783 Ry Harris-Foulkes estimate = -4875.93522783 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 11232.9 secs total energy = -4875.93522783 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 11240.0 secs total energy = -4875.93522783 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 11247.1 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 11254.3 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 11261.4 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 11268.5 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.31E-12, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.898E-04 total cpu time spent up to now is 11275.7 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.27E-12, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.898E-04 total cpu time spent up to now is 11282.7 secs total energy = -4875.93522783 Ry Harris-Foulkes estimate = -4875.93522785 Ry estimated scf accuracy < 0.00000215 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.27E-12, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.898E-04 total cpu time spent up to now is 11289.8 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.27E-12, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.898E-04 total cpu time spent up to now is 11297.0 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.55E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11304.2 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.55E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11311.3 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 6.8E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.55E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11318.4 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11325.6 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 9.4E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-13, avg # of iterations = 1.1 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11332.7 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11339.8 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11347.0 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11354.1 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11361.2 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 total cpu time spent up to now is 11368.3 secs total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 3.3E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.897E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7303 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7312 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6620 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6651 constr: 0.0000 atom: 5 charge: 7.6882 magn: 0.6260 constr: 0.0000 atom: 6 charge: 7.6881 magn: 0.6300 constr: 0.0000 atom: 7 charge: 7.6947 magn: 0.6197 constr: 0.0000 atom: 8 charge: 7.6940 magn: 0.6316 constr: 0.0000 atom: 9 charge: 7.6872 magn: 0.6446 constr: 0.0000 atom: 10 charge: 7.6861 magn: 0.6502 constr: 0.0000 atom: 11 charge: 7.6843 magn: 0.7124 constr: 0.0000 atom: 12 charge: 7.6656 magn: 0.5906 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7312 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7314 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6616 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6546 constr: 0.0000 atom: 17 charge: 7.6878 magn: 0.6282 constr: 0.0000 atom: 18 charge: 7.6879 magn: 0.6175 constr: 0.0000 atom: 19 charge: 7.6940 magn: 0.6187 constr: 0.0000 atom: 20 charge: 7.6937 magn: 0.6327 constr: 0.0000 atom: 21 charge: 7.6878 magn: 0.6511 constr: 0.0000 atom: 22 charge: 7.6903 magn: 0.6470 constr: 0.0000 atom: 23 charge: 7.6688 magn: 0.7032 constr: 0.0000 atom: 24 charge: 7.6749 magn: 0.7033 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7326 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6617 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6558 constr: 0.0000 atom: 29 charge: 7.6880 magn: 0.6182 constr: 0.0000 atom: 30 charge: 7.6877 magn: 0.6319 constr: 0.0000 atom: 31 charge: 7.6945 magn: 0.6191 constr: 0.0000 atom: 32 charge: 7.6935 magn: 0.6337 constr: 0.0000 atom: 33 charge: 7.6905 magn: 0.6464 constr: 0.0000 atom: 34 charge: 7.6890 magn: 0.6387 constr: 0.0000 atom: 35 charge: 7.6777 magn: 0.7117 constr: 0.0000 atom: 36 charge: 7.6678 magn: 0.6854 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7332 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6611 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6535 constr: 0.0000 atom: 41 charge: 7.6876 magn: 0.6201 constr: 0.0000 atom: 42 charge: 7.6878 magn: 0.6193 constr: 0.0000 atom: 43 charge: 7.6940 magn: 0.6177 constr: 0.0000 atom: 44 charge: 7.6936 magn: 0.6322 constr: 0.0000 atom: 45 charge: 7.6895 magn: 0.6438 constr: 0.0000 atom: 46 charge: 7.6908 magn: 0.6454 constr: 0.0000 atom: 47 charge: 7.6783 magn: 0.7117 constr: 0.0000 atom: 48 charge: 7.6806 magn: 0.7183 constr: 0.0000 atom: 49 charge: 0.9039 magn: 0.0038 constr: 0.0000 atom: 50 charge: 0.6996 magn: -0.0004 constr: 0.0000 atom: 51 charge: 0.1382 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5429 magn: 0.0007 constr: 0.0000 atom: 53 charge: 0.1123 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.4996 magn: -0.0005 constr: 0.0000 total cpu time spent up to now is 11375.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5651 -13.4982 -7.3232 -6.9915 -6.6626 -5.9296 -5.6506 -4.3481 -3.8389 -3.8290 -3.8253 -3.8192 -3.1492 -3.0644 -3.0605 -3.0542 -2.9666 -2.7159 -2.5748 -2.5681 -2.5589 -2.5582 -2.3818 -2.3566 -2.3535 -2.2979 -2.2977 -2.2793 -2.2404 -2.2401 -2.1558 -2.1526 -2.1509 -2.0790 -1.9027 -1.8933 -1.8892 -1.8551 -1.8546 -1.6716 -1.6160 -1.6134 -1.6130 -1.5474 -1.5062 -1.5040 -1.5013 -1.4796 -1.4773 -1.4689 -1.3603 -1.3570 -1.3497 -1.3457 -1.3307 -1.3205 -1.1528 -1.0686 -1.0665 -1.0636 -1.0584 -1.0556 -1.0517 -1.0468 -1.0425 -0.9245 -0.9168 -0.9137 -0.9110 -0.9097 -0.9089 -0.8948 -0.8937 -0.8887 -0.8821 -0.8351 -0.8307 -0.8300 -0.8255 -0.8059 -0.8029 -0.8016 -0.7761 -0.7030 -0.7030 -0.7017 -0.6990 -0.6263 -0.6064 -0.5318 -0.5305 -0.5282 -0.5020 -0.4728 -0.4717 -0.4679 -0.4626 -0.3390 -0.3349 -0.3321 -0.3283 -0.3047 -0.2795 -0.2767 -0.2608 -0.2472 -0.1916 -0.1784 -0.1770 -0.1749 -0.1710 -0.1690 -0.1625 -0.1589 -0.1211 -0.1113 -0.1075 -0.0989 -0.0739 -0.0624 -0.0499 -0.0458 -0.0434 0.0397 0.0479 0.0544 0.0575 0.0639 0.0687 0.0895 0.1054 0.2041 0.2057 0.2101 0.2311 0.2455 0.2462 0.3960 0.4040 0.4067 0.4274 0.4389 0.4917 0.5088 0.5093 0.5094 0.5096 0.5240 0.5261 0.5621 0.5680 0.5743 0.5854 0.5921 0.5988 0.5990 0.6176 0.6203 0.6772 0.6790 0.7040 0.7265 0.7288 0.7345 0.7657 0.7864 0.7874 0.7906 0.7983 0.8182 0.8240 0.8252 0.8270 0.8281 0.8548 0.8591 0.8881 0.8914 0.9033 0.9154 0.9176 0.9197 0.9283 0.9322 0.9802 0.9995 1.0019 1.0029 1.0166 1.0276 1.0312 1.0399 1.0541 1.0822 1.0841 1.0847 1.0917 1.1453 1.1800 1.1928 1.2002 1.2321 1.2369 1.2527 1.2541 1.2573 1.2586 1.2625 1.2641 1.2658 1.2725 1.3600 1.4133 1.4178 1.4201 1.4340 1.4531 1.4553 1.4584 1.4837 1.5204 1.5305 1.5674 1.5687 1.5961 1.6030 1.6049 1.6057 1.6155 1.6203 1.6220 1.6584 1.6587 1.6830 1.6911 1.6946 1.7497 1.7545 1.7583 1.7720 1.7737 1.7757 1.7806 1.7847 1.7898 1.7917 1.8075 1.8819 1.8828 1.8834 1.8854 1.8999 1.9010 1.9059 1.9075 1.9260 1.9295 1.9898 2.1646 2.1668 2.5044 2.5120 2.5144 2.5444 2.5573 2.5682 2.5786 2.6739 3.1315 3.1404 3.1445 3.1552 3.2458 3.2861 3.2981 3.3183 3.3219 3.6379 3.6464 3.6553 3.8586 4.3198 5.1370 5.1802 5.1962 5.2261 5.2663 5.2824 5.5352 6.0795 6.4701 6.5588 6.7170 6.7371 6.7620 6.8663 6.8960 6.8962 6.9211 7.0816 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5651 -13.4983 -7.3250 -6.9862 -6.3151 -5.8979 -5.3479 -5.2848 -4.4023 -4.0455 -3.5813 -3.5746 -3.2276 -3.0103 -2.9527 -2.9418 -2.9253 -2.7876 -2.6817 -2.6735 -2.6341 -2.5916 -2.3895 -2.3739 -2.3381 -2.2490 -2.2182 -2.1747 -2.1692 -2.0546 -2.0398 -2.0313 -2.0152 -1.9786 -1.8358 -1.7894 -1.7769 -1.7513 -1.7428 -1.7086 -1.6931 -1.6862 -1.6752 -1.5792 -1.5505 -1.4880 -1.4638 -1.4592 -1.4506 -1.4461 -1.4361 -1.4229 -1.3959 -1.3532 -1.3499 -1.3375 -1.3136 -1.3041 -1.2711 -1.2569 -1.2545 -1.2416 -1.1880 -1.1764 -1.1640 -1.0873 -1.0081 -1.0021 -0.9312 -0.9265 -0.8886 -0.8830 -0.8780 -0.8751 -0.8664 -0.8649 -0.8616 -0.8493 -0.8061 -0.6994 -0.6953 -0.6486 -0.6442 -0.6162 -0.5957 -0.5874 -0.5723 -0.5561 -0.5083 -0.4945 -0.4757 -0.4741 -0.4722 -0.4646 -0.4461 -0.4359 -0.4187 -0.4045 -0.3636 -0.3349 -0.3296 -0.2596 -0.2265 -0.2228 -0.1998 -0.1985 -0.1898 -0.1826 -0.1715 -0.1670 -0.1583 -0.1488 -0.1146 -0.0991 -0.0750 -0.0555 -0.0497 -0.0256 -0.0216 0.0046 0.0217 0.0339 0.0397 0.0438 0.0452 0.0519 0.0838 0.0962 0.1471 0.1561 0.1689 0.1720 0.1815 0.1931 0.2039 0.2070 0.2333 0.2383 0.2529 0.3449 0.3544 0.3737 0.3811 0.3954 0.4011 0.4094 0.4149 0.4190 0.4229 0.4446 0.4536 0.4566 0.4873 0.4901 0.5547 0.6091 0.6148 0.6283 0.6406 0.6465 0.6553 0.6583 0.6672 0.6691 0.6720 0.6808 0.6950 0.7184 0.8015 0.8122 0.8187 0.8199 0.8616 0.8671 0.8735 0.8824 0.9379 0.9428 0.9458 0.9602 0.9742 0.9921 1.0211 1.0376 1.0417 1.0649 1.0672 1.0798 1.1295 1.1429 1.1618 1.1696 1.1749 1.1877 1.2010 1.2021 1.2130 1.2255 1.2318 1.2413 1.2552 1.2707 1.2945 1.3002 1.3031 1.3101 1.3147 1.3236 1.3369 1.3936 1.4014 1.4125 1.4165 1.4257 1.4290 1.4323 1.4400 1.4689 1.4872 1.4882 1.5158 1.5182 1.5233 1.5267 1.5646 1.5860 1.5904 1.5957 1.5976 1.6026 1.6175 1.6217 1.6265 1.6360 1.6444 1.6479 1.6614 1.6789 1.6831 1.7000 1.7029 1.7104 1.7136 1.7169 1.7190 1.7439 1.7444 1.7816 1.7847 1.7907 1.7930 1.8036 1.8249 1.8849 1.9026 1.9103 1.9400 1.9420 2.0046 2.1795 2.1853 2.2261 2.2325 2.3832 2.3876 2.4301 2.4668 2.4718 2.6575 2.8634 3.4133 3.4643 3.6233 3.6488 3.6672 3.7679 3.9691 4.1022 4.6375 4.7163 4.9740 4.9861 4.9947 5.0348 5.2273 5.2752 5.4042 5.6045 5.7577 6.0759 6.2678 6.4302 6.5668 6.7952 6.8537 6.9255 6.9814 7.0400 7.2281 7.2619 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5650 -13.4991 -7.3256 -6.9857 -5.9889 -5.8557 -5.0355 -4.9803 -4.9738 -4.1532 -4.1400 -4.1068 -3.7782 -3.4642 -3.1351 -3.0578 -2.7978 -2.6490 -2.4691 -2.4199 -2.4036 -2.1774 -2.1538 -2.1503 -2.1416 -2.0916 -2.0617 -2.0346 -2.0107 -2.0001 -1.9748 -1.9598 -1.9216 -1.8817 -1.7543 -1.7493 -1.7313 -1.7238 -1.6859 -1.6856 -1.6720 -1.6089 -1.5958 -1.5915 -1.5775 -1.5740 -1.5548 -1.5442 -1.5108 -1.5080 -1.4922 -1.4808 -1.4493 -1.4432 -1.4414 -1.4346 -1.3967 -1.3765 -1.3679 -1.3404 -1.2901 -1.2873 -1.1513 -1.1472 -1.1301 -1.1161 -1.0911 -1.0301 -1.0208 -0.9868 -0.9733 -0.9636 -0.9214 -0.9034 -0.9001 -0.8711 -0.8387 -0.8284 -0.7104 -0.6911 -0.6825 -0.6787 -0.6755 -0.6721 -0.6554 -0.6062 -0.5943 -0.5813 -0.5772 -0.5693 -0.5149 -0.4964 -0.4853 -0.4846 -0.3844 -0.3581 -0.3564 -0.3006 -0.2797 -0.2759 -0.2544 -0.2272 -0.2197 -0.2076 -0.1872 -0.1835 -0.1747 -0.1625 -0.1460 -0.1215 -0.1178 -0.1147 -0.1073 -0.1064 -0.0273 -0.0188 -0.0123 0.0027 0.0119 0.0242 0.0310 0.0373 0.0463 0.0586 0.0666 0.0896 0.0914 0.1023 0.1103 0.1261 0.1567 0.1648 0.1690 0.1779 0.1909 0.2081 0.2218 0.2267 0.2379 0.2495 0.3048 0.3484 0.3560 0.3603 0.3808 0.3941 0.3959 0.4310 0.4438 0.4517 0.4612 0.4655 0.4663 0.4692 0.4725 0.5002 0.5064 0.5609 0.6070 0.6201 0.6609 0.6708 0.6724 0.6864 0.6958 0.7061 0.7103 0.7122 0.7212 0.7260 0.7289 0.7660 0.7932 0.8132 0.8271 0.8393 0.8747 0.8861 0.8908 0.8915 0.9015 0.9709 0.9775 0.9821 0.9870 1.0028 1.0316 1.0594 1.0669 1.0726 1.1113 1.1184 1.1216 1.1268 1.1337 1.1384 1.1417 1.1443 1.1708 1.1870 1.1899 1.2326 1.2401 1.2951 1.2967 1.3059 1.3100 1.3152 1.3202 1.3488 1.3618 1.3703 1.3715 1.3737 1.3910 1.4028 1.4130 1.4236 1.4364 1.4407 1.4781 1.5039 1.5288 1.5403 1.5550 1.5590 1.6043 1.6257 1.6289 1.6450 1.6542 1.6621 1.6642 1.6680 1.6868 1.6938 1.6952 1.7010 1.7070 1.7163 1.7291 1.7538 1.7630 1.7694 1.7756 1.7815 1.7844 1.7856 1.7944 1.8028 1.8054 1.8092 1.8161 1.8193 1.8234 1.8514 1.8874 1.8964 1.8991 1.9645 2.3813 2.4554 2.4887 2.4909 2.6218 2.9623 3.1580 3.1814 3.5934 3.5996 3.8139 3.9189 3.9386 3.9537 4.1890 4.2237 4.2915 4.3212 4.3298 4.4670 4.4701 4.5707 5.3631 5.4301 5.5315 5.5448 5.5576 5.5973 5.6868 5.9556 5.9593 6.0572 6.1971 6.4477 6.4754 6.5628 6.6545 6.7694 6.8386 6.8548 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5650 -13.4992 -7.3238 -6.9880 -6.3138 -5.8818 -5.3505 -5.2883 -4.4078 -4.0500 -3.5775 -3.5748 -3.2447 -2.9887 -2.9535 -2.9386 -2.9249 -2.7972 -2.6807 -2.6734 -2.6361 -2.5786 -2.3891 -2.3751 -2.3343 -2.2485 -2.2259 -2.1779 -2.1705 -2.0548 -2.0402 -2.0314 -2.0157 -1.9714 -1.8321 -1.7901 -1.7766 -1.7514 -1.7427 -1.7084 -1.6990 -1.6872 -1.6759 -1.5783 -1.5543 -1.4890 -1.4637 -1.4598 -1.4511 -1.4460 -1.4334 -1.4229 -1.3958 -1.3538 -1.3500 -1.3392 -1.3147 -1.3021 -1.2700 -1.2592 -1.2543 -1.2428 -1.1900 -1.1765 -1.1642 -1.0874 -1.0081 -1.0017 -0.9323 -0.9278 -0.8890 -0.8835 -0.8773 -0.8754 -0.8674 -0.8636 -0.8611 -0.8494 -0.8058 -0.7004 -0.6974 -0.6492 -0.6429 -0.6160 -0.5956 -0.5845 -0.5716 -0.5456 -0.5055 -0.5004 -0.4755 -0.4745 -0.4706 -0.4620 -0.4455 -0.4389 -0.4180 -0.4079 -0.3633 -0.3336 -0.3294 -0.2598 -0.2272 -0.2242 -0.2006 -0.1977 -0.1927 -0.1825 -0.1701 -0.1662 -0.1598 -0.1513 -0.1130 -0.1017 -0.0743 -0.0563 -0.0473 -0.0255 -0.0216 0.0062 0.0200 0.0333 0.0406 0.0434 0.0467 0.0491 0.0854 0.0930 0.1445 0.1576 0.1682 0.1722 0.1837 0.1937 0.2036 0.2070 0.2352 0.2391 0.2527 0.3443 0.3529 0.3741 0.3808 0.3964 0.4010 0.4085 0.4129 0.4204 0.4222 0.4422 0.4546 0.4565 0.4891 0.4929 0.5521 0.6100 0.6209 0.6289 0.6409 0.6438 0.6550 0.6601 0.6676 0.6696 0.6725 0.6796 0.6956 0.7143 0.8010 0.8129 0.8175 0.8189 0.8601 0.8658 0.8720 0.8897 0.9356 0.9426 0.9465 0.9602 0.9752 0.9919 1.0218 1.0401 1.0419 1.0585 1.0713 1.0799 1.1290 1.1424 1.1606 1.1708 1.1759 1.1868 1.2012 1.2046 1.2138 1.2247 1.2316 1.2412 1.2493 1.2706 1.2935 1.3000 1.3031 1.3096 1.3146 1.3231 1.3370 1.3926 1.4005 1.4094 1.4161 1.4254 1.4299 1.4322 1.4396 1.4664 1.4885 1.4935 1.5168 1.5178 1.5235 1.5260 1.5644 1.5870 1.5899 1.5956 1.5982 1.6035 1.6159 1.6194 1.6269 1.6364 1.6449 1.6489 1.6608 1.6770 1.6843 1.6993 1.7015 1.7091 1.7128 1.7169 1.7193 1.7411 1.7444 1.7819 1.7863 1.7908 1.7934 1.8050 1.8258 1.8826 1.9042 1.9110 1.9402 1.9444 2.0050 2.1790 2.1870 2.2261 2.2320 2.3796 2.3915 2.4211 2.4675 2.4787 2.6523 2.8657 3.4245 3.4496 3.6275 3.6394 3.6653 3.7553 3.9576 4.1036 4.6519 4.7004 4.9787 4.9848 4.9921 5.0316 5.1614 5.2997 5.4016 5.5992 5.7597 6.0755 6.2178 6.4101 6.5628 6.8048 6.8825 6.9222 6.9730 7.0971 7.2381 7.2640 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5650 -13.4991 -7.3255 -6.9857 -5.9860 -5.8591 -5.0385 -4.9784 -4.9732 -4.1504 -4.1370 -4.1083 -3.7830 -3.4682 -3.1200 -3.0557 -2.8202 -2.6445 -2.4675 -2.4184 -2.4007 -2.1766 -2.1536 -2.1511 -2.1422 -2.0892 -2.0593 -2.0400 -2.0103 -2.0006 -1.9730 -1.9589 -1.9217 -1.8819 -1.7547 -1.7493 -1.7323 -1.7225 -1.6862 -1.6848 -1.6723 -1.6105 -1.5952 -1.5873 -1.5779 -1.5741 -1.5582 -1.5421 -1.5095 -1.5068 -1.4923 -1.4858 -1.4493 -1.4431 -1.4417 -1.4346 -1.3958 -1.3753 -1.3703 -1.3401 -1.2895 -1.2880 -1.1507 -1.1482 -1.1304 -1.1147 -1.0913 -1.0277 -1.0226 -0.9876 -0.9702 -0.9682 -0.9190 -0.9021 -0.8989 -0.8712 -0.8367 -0.8319 -0.7086 -0.6972 -0.6797 -0.6785 -0.6763 -0.6728 -0.6564 -0.6079 -0.5943 -0.5819 -0.5778 -0.5694 -0.5113 -0.4938 -0.4852 -0.4842 -0.3875 -0.3578 -0.3567 -0.3005 -0.2811 -0.2750 -0.2549 -0.2272 -0.2180 -0.2066 -0.1878 -0.1834 -0.1751 -0.1628 -0.1464 -0.1222 -0.1158 -0.1132 -0.1094 -0.1054 -0.0242 -0.0168 -0.0154 0.0008 0.0064 0.0295 0.0348 0.0360 0.0472 0.0600 0.0662 0.0888 0.0922 0.0996 0.1103 0.1249 0.1574 0.1643 0.1687 0.1792 0.1917 0.2095 0.2212 0.2274 0.2380 0.2502 0.3046 0.3490 0.3536 0.3605 0.3801 0.3942 0.3966 0.4307 0.4474 0.4533 0.4622 0.4659 0.4667 0.4690 0.4740 0.4983 0.5026 0.5571 0.6032 0.6211 0.6597 0.6702 0.6731 0.6864 0.6974 0.7049 0.7096 0.7156 0.7226 0.7249 0.7316 0.7669 0.7936 0.8114 0.8229 0.8421 0.8784 0.8865 0.8892 0.8906 0.9017 0.9691 0.9794 0.9824 0.9904 0.9978 1.0296 1.0600 1.0669 1.0727 1.1077 1.1174 1.1212 1.1277 1.1323 1.1395 1.1416 1.1452 1.1697 1.1855 1.1895 1.2331 1.2405 1.2963 1.2972 1.3085 1.3124 1.3159 1.3215 1.3496 1.3663 1.3703 1.3737 1.3750 1.3848 1.4031 1.4117 1.4225 1.4301 1.4403 1.4778 1.5025 1.5290 1.5412 1.5571 1.5603 1.6050 1.6256 1.6279 1.6415 1.6544 1.6623 1.6648 1.6683 1.6880 1.6938 1.6953 1.7012 1.7067 1.7162 1.7287 1.7532 1.7628 1.7696 1.7763 1.7818 1.7846 1.7854 1.7944 1.8026 1.8057 1.8087 1.8163 1.8196 1.8243 1.8509 1.8878 1.8956 1.8981 1.9623 2.3821 2.4572 2.4866 2.4919 2.6225 2.9520 3.1601 3.1784 3.5958 3.5984 3.8212 3.9207 3.9397 3.9803 4.1921 4.2148 4.2945 4.3213 4.3373 4.4629 4.4703 4.5214 5.3823 5.4619 5.5324 5.5441 5.5579 5.5868 5.7454 5.9447 5.9587 6.0341 6.1664 6.4369 6.4801 6.4996 6.6801 6.7938 6.8434 6.8668 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5563 -13.4954 -7.3207 -6.9874 -6.7115 -5.9413 -5.6886 -4.3805 -3.8451 -3.8377 -3.8342 -3.8282 -3.1145 -3.0431 -3.0394 -3.0332 -2.9164 -2.6039 -2.2381 -2.2363 -2.2141 -2.2130 -2.1038 -2.0509 -2.0502 -2.0425 -2.0396 -2.0375 -2.0141 -2.0035 -2.0028 -1.9722 -1.9714 -1.9343 -1.5154 -1.4923 -1.3704 -1.3463 -1.3105 -1.3101 -1.2985 -1.2784 -1.2783 -1.1888 -1.1876 -1.1861 -1.1347 -0.9965 -0.9918 -0.9881 -0.9857 -0.9662 -0.9135 -0.9127 -0.8995 -0.8331 -0.6805 -0.6748 -0.6719 -0.6603 -0.5573 -0.5220 -0.4802 -0.4757 -0.4739 -0.4685 -0.3774 -0.3750 -0.3682 -0.3660 -0.3627 -0.3583 -0.3559 -0.3508 -0.3477 -0.3448 -0.2925 -0.2809 -0.2769 -0.2447 -0.2247 -0.2235 -0.2228 -0.2120 -0.1513 -0.1510 -0.1510 -0.1498 -0.0273 -0.0246 -0.0220 -0.0070 0.0054 0.0087 0.0105 0.0149 0.0164 0.1823 0.1837 0.2143 0.2152 0.2631 0.2829 0.2860 0.2937 0.3465 0.3552 0.3719 0.3764 0.3976 0.4010 0.4037 0.4064 0.4138 0.4797 0.4901 0.4911 0.4970 0.5147 0.5188 0.5958 0.6107 0.6198 0.6221 0.6234 0.6258 0.6284 0.6863 0.6882 0.6998 0.7153 0.8143 0.8228 0.8295 0.8433 0.8436 0.8514 0.8570 0.8677 0.9549 0.9553 1.0444 1.0935 1.1610 1.1743 1.1829 1.1933 1.2006 1.2099 1.2203 1.2240 1.2246 1.2248 1.2256 1.2611 1.2633 1.2688 1.2856 1.2862 1.3040 1.3053 1.3152 1.3520 1.3850 1.3869 1.3890 1.3909 1.3984 1.4004 1.4230 1.4574 1.4627 1.4779 1.4996 1.5032 1.5098 1.5278 1.5317 1.5326 1.5377 1.5691 1.5841 1.5861 1.5899 1.6286 1.6299 1.6319 1.6337 1.6468 1.6630 1.6742 1.6822 1.6869 1.7159 1.7307 1.7313 1.7327 1.7478 1.7905 1.7960 1.8404 1.8427 1.8529 1.8608 1.8746 1.9345 1.9594 1.9680 1.9853 1.9932 1.9949 1.9975 2.0014 2.0040 2.0101 2.0137 2.0320 2.0778 2.0795 2.0841 2.1345 2.1677 2.2033 2.2795 2.3259 2.3286 2.3518 2.3773 2.3794 2.3798 2.3917 2.3975 2.4012 2.4046 2.4092 2.4140 2.4193 2.4328 2.4338 2.4589 2.4592 2.5116 2.5324 2.5357 2.5369 2.5403 2.5425 2.5517 2.6257 2.6504 2.6624 2.6643 2.6825 2.6853 2.6913 2.6938 2.6952 2.7005 2.8288 2.8639 2.8699 2.8981 2.9752 3.0014 3.0742 3.0867 3.0899 3.1187 3.3257 3.5438 3.5572 3.5588 3.6235 3.7832 3.7870 3.7889 3.8028 4.0682 4.0759 4.0852 4.2235 4.3427 5.1661 5.2087 5.2361 5.4532 5.4970 5.5272 5.7536 6.0739 6.5220 6.6005 6.8112 6.8243 6.8499 6.9625 7.0545 7.0935 7.0935 7.1064 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5562 -13.4955 -7.3226 -6.9807 -6.3641 -5.9017 -5.3928 -5.3284 -4.4356 -4.0715 -3.5730 -3.5673 -3.2186 -2.9408 -2.8686 -2.8608 -2.8571 -2.6995 -2.5512 -2.4658 -2.4631 -2.4148 -2.0711 -2.0656 -2.0408 -2.0257 -1.9889 -1.8958 -1.8531 -1.8110 -1.7956 -1.7850 -1.6466 -1.6268 -1.4721 -1.3625 -1.3471 -1.3428 -1.3332 -1.3133 -1.2388 -1.2008 -1.1944 -1.1917 -1.1729 -1.1654 -1.1170 -0.9986 -0.9869 -0.9409 -0.9351 -0.9230 -0.8978 -0.8949 -0.8932 -0.8876 -0.8777 -0.8282 -0.8261 -0.8026 -0.7912 -0.7841 -0.7200 -0.6168 -0.5941 -0.5565 -0.4982 -0.4734 -0.4686 -0.4578 -0.4366 -0.4074 -0.4027 -0.3754 -0.3653 -0.3549 -0.3521 -0.3468 -0.3146 -0.2435 -0.1311 -0.1090 -0.1077 -0.0837 -0.0753 -0.0718 -0.0513 -0.0349 0.0050 0.0134 0.0167 0.0348 0.0525 0.0544 0.0618 0.0625 0.1461 0.1514 0.1807 0.2024 0.3090 0.3191 0.3323 0.3368 0.3421 0.3487 0.3676 0.3698 0.3913 0.3979 0.4041 0.4078 0.4465 0.4691 0.4894 0.5121 0.5159 0.5181 0.5692 0.5766 0.6062 0.6105 0.6155 0.6188 0.6523 0.6685 0.6739 0.6911 0.6935 0.7186 0.7924 0.8157 0.8196 0.8387 0.8460 0.8543 0.8608 0.8936 0.9606 0.9626 0.9660 1.0064 1.0115 1.0183 1.0230 1.0311 1.0516 1.0545 1.0653 1.0720 1.0791 1.1084 1.1212 1.1290 1.1444 1.2115 1.2159 1.2270 1.2336 1.2391 1.2527 1.2826 1.2856 1.2910 1.2996 1.3097 1.3774 1.3806 1.3902 1.4104 1.4238 1.4297 1.4469 1.4525 1.4843 1.4978 1.5257 1.5661 1.5806 1.5855 1.5898 1.6048 1.6297 1.6698 1.6824 1.6848 1.7018 1.7083 1.7209 1.7472 1.7510 1.7786 1.8015 1.8294 1.8343 1.8657 1.8759 1.8769 1.8873 1.9124 1.9341 1.9370 1.9486 1.9764 1.9785 2.0023 2.0039 2.0233 2.0442 2.0515 2.0658 2.0697 2.0743 2.0812 2.0849 2.0882 2.0979 2.1256 2.1674 2.1780 2.2186 2.2210 2.2286 2.2329 2.2435 2.2643 2.2702 2.2756 2.2815 2.2938 2.2994 2.3020 2.3137 2.3205 2.3329 2.3522 2.3849 2.3901 2.4025 2.4234 2.4380 2.4473 2.4496 2.4586 2.4606 2.4672 2.4777 2.5024 2.5059 2.5403 2.5456 2.5497 2.5673 2.6165 2.6665 2.6899 2.6963 2.7361 2.7882 2.7941 2.8074 2.8189 2.8233 2.9215 2.9340 2.9345 2.9902 3.0315 3.1576 3.3280 3.6849 3.7462 3.8377 4.0096 4.0146 4.0401 4.2411 4.4723 4.8521 4.9454 5.0726 5.2362 5.3152 5.3275 5.3996 5.4788 5.5610 5.7663 5.9469 6.1915 6.3118 6.4390 6.7585 6.8702 6.9076 7.0139 7.0674 7.1503 7.3596 7.4128 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5561 -13.4964 -7.3232 -6.9801 -6.0299 -5.8633 -5.0764 -5.0185 -5.0119 -4.1700 -4.1572 -4.1171 -3.7901 -3.4131 -3.0832 -3.0073 -2.6653 -2.4948 -2.3378 -2.2507 -2.2343 -1.8428 -1.8385 -1.8296 -1.8255 -1.8026 -1.7664 -1.7524 -1.7404 -1.7143 -1.7029 -1.6623 -1.6186 -1.5884 -1.3467 -1.3439 -1.3305 -1.3180 -1.3024 -1.2985 -1.2225 -1.2111 -1.1729 -1.1510 -1.1467 -1.1265 -1.1161 -1.0942 -1.0879 -1.0798 -1.0719 -1.0384 -0.9647 -0.9629 -0.9421 -0.9201 -0.8984 -0.8929 -0.8850 -0.8084 -0.7645 -0.7632 -0.7596 -0.7131 -0.7090 -0.6789 -0.6239 -0.5797 -0.5714 -0.5493 -0.4475 -0.4438 -0.4236 -0.4026 -0.3969 -0.3549 -0.3521 -0.3466 -0.2956 -0.2722 -0.2476 -0.2046 -0.2004 -0.1900 -0.1401 -0.1280 -0.0499 -0.0469 0.0017 0.0047 0.0387 0.0400 0.0911 0.0914 0.1645 0.2042 0.2299 0.2332 0.2458 0.2587 0.2742 0.2768 0.2952 0.2964 0.3246 0.3761 0.3904 0.3922 0.3966 0.4152 0.4176 0.4209 0.4264 0.4352 0.4698 0.4846 0.5330 0.6105 0.6197 0.6217 0.6363 0.6392 0.6715 0.6846 0.6891 0.7041 0.7108 0.7124 0.7325 0.7412 0.7951 0.8033 0.8272 0.8322 0.8401 0.8525 0.8620 0.8635 0.8667 0.8845 0.9062 0.9633 0.9878 0.9939 0.9990 1.0066 1.0148 1.0228 1.0319 1.0365 1.0449 1.0685 1.0769 1.0958 1.1261 1.1308 1.1335 1.1545 1.2436 1.2549 1.2897 1.2918 1.3074 1.3201 1.3320 1.3366 1.3390 1.3467 1.3656 1.3848 1.3865 1.4398 1.4449 1.4603 1.4623 1.4744 1.4996 1.5271 1.5330 1.5343 1.5389 1.5932 1.5991 1.6027 1.6113 1.6203 1.6320 1.7036 1.7432 1.7449 1.7494 1.7519 1.7675 1.7905 1.7940 1.7986 1.8106 1.8171 1.8216 1.8419 1.8462 1.8878 1.9147 1.9321 1.9350 1.9662 1.9695 1.9766 2.0093 2.0272 2.0315 2.0333 2.0418 2.0465 2.0689 2.0713 2.0814 2.0913 2.1114 2.1183 2.1386 2.1749 2.1788 2.1975 2.2510 2.2633 2.2814 2.3078 2.3285 2.3540 2.3587 2.3679 2.3775 2.3846 2.3943 2.4082 2.4099 2.4117 2.4172 2.4272 2.4494 2.4946 2.5000 2.5073 2.5168 2.5277 2.5347 2.5375 2.5465 2.5539 2.5573 2.5709 2.5775 2.5909 2.5941 2.6168 2.6211 2.6638 2.6725 2.6887 2.9013 2.9154 3.0272 3.0287 3.0501 3.3343 3.5994 3.6233 4.0461 4.0565 4.1059 4.2345 4.3144 4.3319 4.4944 4.5388 4.5517 4.5628 4.5741 4.7286 4.7367 4.7821 5.4643 5.5662 5.7306 5.7732 5.7933 5.8041 5.8815 6.1375 6.2258 6.2289 6.2970 6.5906 6.6650 6.6785 6.7387 6.8039 7.0225 7.0446 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5562 -13.4964 -7.3213 -6.9827 -6.3629 -5.8842 -5.3954 -5.3323 -4.4413 -4.0762 -3.5695 -3.5672 -3.2356 -2.9160 -2.8699 -2.8597 -2.8561 -2.7132 -2.5449 -2.4651 -2.4626 -2.4081 -2.0708 -2.0662 -2.0404 -2.0265 -2.0008 -1.8957 -1.8511 -1.8124 -1.7912 -1.7815 -1.6465 -1.6277 -1.4690 -1.3621 -1.3511 -1.3430 -1.3335 -1.3178 -1.2390 -1.2010 -1.1949 -1.1932 -1.1720 -1.1643 -1.1181 -0.9984 -0.9884 -0.9419 -0.9361 -0.9208 -0.8987 -0.8954 -0.8935 -0.8861 -0.8766 -0.8266 -0.8247 -0.8048 -0.7910 -0.7874 -0.7234 -0.6172 -0.5944 -0.5516 -0.4979 -0.4744 -0.4684 -0.4570 -0.4410 -0.4060 -0.4032 -0.3778 -0.3602 -0.3550 -0.3518 -0.3464 -0.3147 -0.2432 -0.1302 -0.1104 -0.1066 -0.0837 -0.0748 -0.0719 -0.0513 -0.0352 0.0049 0.0123 0.0167 0.0347 0.0537 0.0548 0.0599 0.0639 0.1471 0.1494 0.1799 0.2035 0.3087 0.3191 0.3318 0.3368 0.3429 0.3491 0.3648 0.3706 0.3942 0.3970 0.4034 0.4057 0.4482 0.4687 0.4921 0.5126 0.5155 0.5190 0.5670 0.5761 0.6066 0.6093 0.6149 0.6201 0.6522 0.6669 0.6760 0.6898 0.6930 0.7159 0.7928 0.8158 0.8191 0.8388 0.8494 0.8558 0.8591 0.8936 0.9591 0.9644 0.9651 0.9975 1.0107 1.0202 1.0227 1.0316 1.0539 1.0562 1.0651 1.0691 1.0828 1.1066 1.1233 1.1328 1.1423 1.2097 1.2214 1.2295 1.2333 1.2386 1.2519 1.2826 1.2838 1.2861 1.3021 1.3105 1.3787 1.3827 1.3859 1.4101 1.4231 1.4296 1.4480 1.4564 1.4841 1.4970 1.5241 1.5662 1.5804 1.5873 1.5908 1.6033 1.6275 1.6633 1.6824 1.6859 1.7026 1.7098 1.7209 1.7467 1.7508 1.7792 1.8019 1.8297 1.8337 1.8605 1.8755 1.8771 1.8882 1.9118 1.9348 1.9367 1.9478 1.9748 1.9808 1.9996 2.0037 2.0202 2.0440 2.0503 2.0655 2.0688 2.0723 2.0800 2.0854 2.0894 2.1035 2.1264 2.1678 2.1778 2.2187 2.2214 2.2295 2.2322 2.2442 2.2634 2.2694 2.2742 2.2830 2.2896 2.3016 2.3061 2.3113 2.3201 2.3334 2.3529 2.3842 2.3910 2.3989 2.4235 2.4374 2.4476 2.4491 2.4581 2.4612 2.4674 2.4776 2.5024 2.5085 2.5406 2.5455 2.5509 2.5669 2.6169 2.6644 2.6911 2.6974 2.7363 2.7883 2.7945 2.8076 2.8185 2.8223 2.9175 2.9323 2.9371 2.9905 3.0362 3.1514 3.3304 3.6942 3.7332 3.8382 3.9873 4.0129 4.0465 4.2277 4.4738 4.8665 4.9291 5.0742 5.2368 5.3102 5.3251 5.3366 5.5034 5.5770 5.7410 5.9427 6.1915 6.2899 6.4102 6.7552 6.8860 6.9207 6.9974 7.0955 7.2310 7.3486 7.4038 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5561 -13.4963 -7.3231 -6.9801 -6.0277 -5.8660 -5.0796 -5.0164 -5.0115 -4.1672 -4.1543 -4.1186 -3.7949 -3.4175 -3.0673 -3.0054 -2.6915 -2.4889 -2.3325 -2.2490 -2.2314 -1.8409 -1.8372 -1.8315 -1.8253 -1.8076 -1.7667 -1.7521 -1.7404 -1.7127 -1.7021 -1.6610 -1.6186 -1.5883 -1.3482 -1.3422 -1.3312 -1.3180 -1.3017 -1.2982 -1.2234 -1.2063 -1.1771 -1.1502 -1.1479 -1.1265 -1.1180 -1.0942 -1.0867 -1.0811 -1.0703 -1.0390 -0.9642 -0.9636 -0.9421 -0.9196 -0.8980 -0.8924 -0.8868 -0.8084 -0.7663 -0.7617 -0.7603 -0.7131 -0.7106 -0.6770 -0.6238 -0.5716 -0.5671 -0.5591 -0.4523 -0.4413 -0.4232 -0.4020 -0.3978 -0.3549 -0.3519 -0.3464 -0.2957 -0.2708 -0.2475 -0.2023 -0.2007 -0.1936 -0.1465 -0.1223 -0.0506 -0.0455 0.0005 0.0050 0.0388 0.0399 0.0907 0.0914 0.1643 0.2038 0.2274 0.2345 0.2458 0.2597 0.2739 0.2772 0.2953 0.2977 0.3244 0.3756 0.3899 0.3915 0.3961 0.4152 0.4183 0.4226 0.4280 0.4350 0.4725 0.4809 0.5336 0.6094 0.6195 0.6223 0.6299 0.6480 0.6710 0.6874 0.6905 0.7030 0.7088 0.7106 0.7338 0.7423 0.7976 0.8045 0.8260 0.8330 0.8411 0.8525 0.8620 0.8647 0.8667 0.8868 0.8997 0.9545 0.9874 0.9937 1.0011 1.0066 1.0116 1.0267 1.0349 1.0357 1.0448 1.0738 1.0840 1.0893 1.1259 1.1309 1.1343 1.1547 1.2394 1.2576 1.2880 1.2898 1.3070 1.3249 1.3322 1.3372 1.3392 1.3447 1.3660 1.3847 1.3866 1.4367 1.4404 1.4591 1.4628 1.4761 1.5017 1.5274 1.5326 1.5351 1.5377 1.5925 1.6006 1.6039 1.6077 1.6200 1.6285 1.6961 1.7430 1.7465 1.7490 1.7528 1.7644 1.7903 1.7956 1.7996 1.8134 1.8161 1.8235 1.8427 1.8470 1.8902 1.9149 1.9327 1.9352 1.9695 1.9760 1.9785 2.0082 2.0271 2.0297 2.0340 2.0396 2.0450 2.0568 2.0790 2.0818 2.0913 2.1084 2.1175 2.1382 2.1752 2.1797 2.1975 2.2529 2.2645 2.2813 2.3057 2.3292 2.3536 2.3609 2.3685 2.3792 2.3836 2.3948 2.4081 2.4099 2.4117 2.4156 2.4272 2.4491 2.4948 2.4993 2.5066 2.5170 2.5278 2.5346 2.5386 2.5463 2.5544 2.5574 2.5703 2.5788 2.5895 2.5950 2.6127 2.6209 2.6642 2.6724 2.6863 2.9025 2.9204 3.0266 3.0284 3.0476 3.3267 3.6015 3.6204 4.0482 4.0552 4.1130 4.2611 4.3183 4.3322 4.4954 4.5425 4.5475 4.5667 4.5682 4.7113 4.7364 4.7551 5.4708 5.6000 5.7545 5.7816 5.7869 5.8060 5.9131 6.1111 6.2238 6.2294 6.2714 6.5113 6.6713 6.6814 6.7398 6.8214 7.0353 7.0497 the Fermi energy is 2.3430 ev ! total energy = -4875.93522784 Ry Harris-Foulkes estimate = -4875.93522784 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70830.95639414 Ry hartree contribution = 35952.82455384 Ry xc contribution = -2022.13477951 Ry ewald contribution = 32026.65184371 Ry Dispersion Correction = -2.25906201 Ry smearing contrib. (-TS) = -0.06138973 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.210E-04 4.897E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000503 0.00037095 0.00790490 atom 2 type 1 force = -0.00041423 -0.00000657 0.00787246 atom 3 type 1 force = -0.00014090 0.00007734 0.00604635 atom 4 type 1 force = -0.00000173 -0.00001705 0.00724503 atom 5 type 1 force = -0.00124720 0.00131166 -0.01559981 atom 6 type 1 force = -0.00145062 0.00084028 -0.01584072 atom 7 type 1 force = 0.00066947 0.00090707 -0.00074219 atom 8 type 1 force = 0.00130378 -0.00156154 0.00026186 atom 9 type 1 force = 0.00131187 -0.00060117 0.00102846 atom 10 type 1 force = 0.00078201 -0.00041403 0.00073179 atom 11 type 1 force = 0.00010631 -0.00021991 -0.00120377 atom 12 type 1 force = -0.00016645 -0.00017757 -0.00057219 atom 13 type 1 force = 0.00000135 -0.00035008 0.00784983 atom 14 type 1 force = 0.00023555 0.00003262 0.00786526 atom 15 type 1 force = -0.00016353 -0.00005185 0.00612438 atom 16 type 1 force = -0.00000108 0.00010477 0.00621755 atom 17 type 1 force = -0.00116696 0.00057949 -0.01523581 atom 18 type 1 force = -0.00054944 0.00066341 -0.01479644 atom 19 type 1 force = -0.00110112 -0.00078642 -0.00031483 atom 20 type 1 force = 0.00033613 0.00006054 -0.00024881 atom 21 type 1 force = 0.00010667 -0.00022066 0.00072988 atom 22 type 1 force = 0.00057508 0.00049154 -0.00044429 atom 23 type 1 force = 0.00073108 0.00049429 -0.00016582 atom 24 type 1 force = -0.00042123 -0.00135032 -0.00066801 atom 25 type 1 force = -0.00001759 -0.00025474 0.00789489 atom 26 type 1 force = 0.00033504 0.00000082 0.00784581 atom 27 type 1 force = 0.00004930 0.00007744 0.00618157 atom 28 type 1 force = -0.00002282 -0.00000951 0.00617722 atom 29 type 1 force = -0.00118747 0.00035532 -0.01507194 atom 30 type 1 force = -0.00079673 0.00067630 -0.01509679 atom 31 type 1 force = 0.00105447 0.00200249 -0.00038164 atom 32 type 1 force = -0.00007696 -0.00144343 -0.00079191 atom 33 type 1 force = -0.00113402 0.00025862 0.00271876 atom 34 type 1 force = -0.00025201 -0.00016045 0.00104042 atom 35 type 1 force = 0.00051564 0.00084758 -0.00170035 atom 36 type 1 force = 0.00108092 0.00138051 0.00038505 atom 37 type 1 force = -0.00000881 0.00025844 0.00778321 atom 38 type 1 force = -0.00027075 0.00003397 0.00784409 atom 39 type 1 force = 0.00002356 -0.00001517 0.00607229 atom 40 type 1 force = -0.00007044 0.00009368 0.00622137 atom 41 type 1 force = -0.00068130 0.00102317 -0.01434978 atom 42 type 1 force = -0.00124225 0.00008097 -0.01459755 atom 43 type 1 force = 0.00012832 0.00060433 0.00019197 atom 44 type 1 force = -0.00085116 0.00049000 0.00049172 atom 45 type 1 force = 0.00106687 0.00085277 0.00114068 atom 46 type 1 force = -0.00006779 -0.00211615 0.00080240 atom 47 type 1 force = 0.00002872 -0.00041550 0.00214040 atom 48 type 1 force = 0.00019049 -0.00202790 -0.00037772 atom 49 type 2 force = 0.00204227 0.00115350 0.00161622 atom 50 type 2 force = -0.00080175 -0.00121162 0.00146306 atom 51 type 3 force = -0.00003953 0.00006300 -0.00064127 atom 52 type 3 force = -0.00067368 0.00098157 0.00117818 atom 53 type 3 force = 0.00258186 -0.00235387 -0.00081497 atom 54 type 3 force = -0.00024225 -0.00140295 0.00058954 Total force = 0.009690 Total SCF correction = 0.000016 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.210E-04 4.897E-04 total stress (Ry/bohr**3) (kbar) P= -27.17 -0.00024624 0.00000057 0.00000863 -36.22 0.08 1.27 0.00000057 -0.00024725 -0.00000719 0.08 -36.37 -1.06 0.00000863 -0.00000719 -0.00006068 1.27 -1.06 -8.93 number of scf cycles = 72 number of bfgs steps = 71 energy old = -4875.9350090314 Ry energy new = -4875.9352278376 Ry CASE: energy _new < energy _old new trust radius = 0.1272792198 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.754810037 3.523106771 5.203387789 Ni 3.505913950 1.772704635 5.202075895 Ni 3.500245820 3.519349735 6.925937150 Ni 1.756885182 1.777025533 6.922256072 Ni 1.721364367 3.567874332 8.584538413 Ni 3.502841753 1.783679083 8.687237412 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.757721236 7.044796844 5.204976873 Ni 3.511694662 5.281961790 5.204167765 Ni 3.499185560 7.062890156 6.916526471 Ni 1.751313407 5.288832624 6.902873707 Ni 1.716689438 7.031376709 8.569917015 Ni 3.510635455 5.307039596 8.591297738 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.263106030 3.520518239 5.207491814 Ni 7.026002678 1.770312218 5.202093955 Ni 7.022969876 3.526257695 6.900893256 Ni 5.240894529 1.776774571 6.911628348 Ni 5.275629375 3.540963640 8.586828060 Ni 7.009114894 1.765902888 8.572588960 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.266799096 7.041352128 5.201383761 Ni 7.030154682 5.279001331 5.198579941 Ni 7.017239328 7.046875149 6.890603448 Ni 5.257822940 5.291273547 6.902251233 Ni 5.270893227 7.044456890 8.567875378 Ni 7.007147354 5.304747907 8.584843646 N 3.403166213 1.563152853 10.674169660 N 2.256872046 2.199571936 11.310971280 H 4.251302825 1.975280690 11.074044066 H 3.436032936 0.542231718 10.827253095 H 2.044869221 1.711833097 12.190635064 H 1.467976501 2.035882137 10.665848521 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001032 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001035 negative rho (up, down): 6.279E-04 7.641E-04 total cpu time spent up to now is 11407.9 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.8 negative rho (up, down): 7.180E-03 7.175E-03 total cpu time spent up to now is 11438.1 secs total energy = -4875.93501123 Ry Harris-Foulkes estimate = -4875.93537616 Ry estimated scf accuracy < 0.00208455 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-07, avg # of iterations = 2.9 negative rho (up, down): 5.760E-03 5.771E-03 total cpu time spent up to now is 11447.4 secs total energy = -4875.93452988 Ry Harris-Foulkes estimate = -4875.93549947 Ry estimated scf accuracy < 0.05066914 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-07, avg # of iterations = 1.0 negative rho (up, down): 4.740E-03 4.761E-03 total cpu time spent up to now is 11454.5 secs total energy = -4875.93468666 Ry Harris-Foulkes estimate = -4875.93550744 Ry estimated scf accuracy < 0.07904384 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-07, avg # of iterations = 1.0 negative rho (up, down): 3.951E-03 3.969E-03 total cpu time spent up to now is 11461.6 secs total energy = -4875.93494593 Ry Harris-Foulkes estimate = -4875.93538139 Ry estimated scf accuracy < 0.02320494 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-07, avg # of iterations = 1.0 negative rho (up, down): 2.950E-03 2.906E-03 total cpu time spent up to now is 11468.8 secs total energy = -4875.93508641 Ry Harris-Foulkes estimate = -4875.93538233 Ry estimated scf accuracy < 0.00759452 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-07, avg # of iterations = 2.0 negative rho (up, down): 2.377E-03 2.307E-03 total cpu time spent up to now is 11476.6 secs total energy = -4875.93511852 Ry Harris-Foulkes estimate = -4875.93549486 Ry estimated scf accuracy < 0.00702345 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.22E-07, avg # of iterations = 1.0 negative rho (up, down): 1.947E-03 1.870E-03 total cpu time spent up to now is 11483.8 secs total energy = -4875.93533099 Ry Harris-Foulkes estimate = -4875.93535680 Ry estimated scf accuracy < 0.00055555 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.0 negative rho (up, down): 1.623E-03 1.530E-03 total cpu time spent up to now is 11490.9 secs total energy = -4875.93536794 Ry Harris-Foulkes estimate = -4875.93537707 Ry estimated scf accuracy < 0.00040207 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.14E-08, avg # of iterations = 3.2 negative rho (up, down): 1.373E-03 1.272E-03 total cpu time spent up to now is 11501.1 secs total energy = -4875.93537351 Ry Harris-Foulkes estimate = -4875.93540584 Ry estimated scf accuracy < 0.00076489 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.14E-08, avg # of iterations = 1.0 negative rho (up, down): 1.175E-03 1.070E-03 total cpu time spent up to now is 11508.2 secs total energy = -4875.93539943 Ry Harris-Foulkes estimate = -4875.93540014 Ry estimated scf accuracy < 0.00008086 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 1.046E-03 9.316E-04 total cpu time spent up to now is 11515.3 secs total energy = -4875.93540502 Ry Harris-Foulkes estimate = -4875.93541109 Ry estimated scf accuracy < 0.00018083 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.0 negative rho (up, down): 9.376E-04 8.187E-04 total cpu time spent up to now is 11523.1 secs total energy = -4875.93541249 Ry Harris-Foulkes estimate = -4875.93541371 Ry estimated scf accuracy < 0.00010143 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 8.476E-04 7.271E-04 total cpu time spent up to now is 11530.3 secs total energy = -4875.93541523 Ry Harris-Foulkes estimate = -4875.93541755 Ry estimated scf accuracy < 0.00034868 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 7.875E-04 6.642E-04 total cpu time spent up to now is 11537.4 secs total energy = -4875.93541769 Ry Harris-Foulkes estimate = -4875.93542111 Ry estimated scf accuracy < 0.00043682 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 7.443E-04 6.186E-04 total cpu time spent up to now is 11544.6 secs total energy = -4875.93541900 Ry Harris-Foulkes estimate = -4875.93542383 Ry estimated scf accuracy < 0.00019296 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 7.112E-04 5.840E-04 total cpu time spent up to now is 11551.7 secs total energy = -4875.93542226 Ry Harris-Foulkes estimate = -4875.93542352 Ry estimated scf accuracy < 0.00006527 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 1.0 negative rho (up, down): 6.894E-04 5.606E-04 total cpu time spent up to now is 11558.8 secs total energy = -4875.93542401 Ry Harris-Foulkes estimate = -4875.93542389 Ry estimated scf accuracy < 0.00001173 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 1.0 negative rho (up, down): 6.734E-04 5.434E-04 total cpu time spent up to now is 11565.9 secs total energy = -4875.93542465 Ry Harris-Foulkes estimate = -4875.93542469 Ry estimated scf accuracy < 0.00000767 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 1.5 negative rho (up, down): 6.649E-04 5.336E-04 total cpu time spent up to now is 11573.6 secs total energy = -4875.93542487 Ry Harris-Foulkes estimate = -4875.93542544 Ry estimated scf accuracy < 0.00001685 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 1.0 negative rho (up, down): 6.542E-04 5.226E-04 total cpu time spent up to now is 11580.8 secs total energy = -4875.93542562 Ry Harris-Foulkes estimate = -4875.93542539 Ry estimated scf accuracy < 0.00000122 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 2.1 negative rho (up, down): 6.468E-04 5.148E-04 total cpu time spent up to now is 11588.9 secs total energy = -4875.93542582 Ry Harris-Foulkes estimate = -4875.93542581 Ry estimated scf accuracy < 0.00000369 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 negative rho (up, down): 6.422E-04 5.098E-04 total cpu time spent up to now is 11596.0 secs total energy = -4875.93542601 Ry Harris-Foulkes estimate = -4875.93542602 Ry estimated scf accuracy < 0.00000256 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 5.055E-04 total cpu time spent up to now is 11603.2 secs total energy = -4875.93542619 Ry Harris-Foulkes estimate = -4875.93542613 Ry estimated scf accuracy < 0.00000305 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 negative rho (up, down): 6.342E-04 5.019E-04 total cpu time spent up to now is 11610.3 secs total energy = -4875.93542619 Ry Harris-Foulkes estimate = -4875.93542641 Ry estimated scf accuracy < 0.00003640 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 negative rho (up, down): 6.314E-04 4.991E-04 total cpu time spent up to now is 11617.4 secs total energy = -4875.93542642 Ry Harris-Foulkes estimate = -4875.93542639 Ry estimated scf accuracy < 0.00000179 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 negative rho (up, down): 6.295E-04 4.973E-04 total cpu time spent up to now is 11624.6 secs total energy = -4875.93542648 Ry Harris-Foulkes estimate = -4875.93542649 Ry estimated scf accuracy < 0.00000210 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 negative rho (up, down): 6.287E-04 4.964E-04 total cpu time spent up to now is 11631.8 secs total energy = -4875.93542650 Ry Harris-Foulkes estimate = -4875.93542656 Ry estimated scf accuracy < 0.00000201 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 negative rho (up, down): 6.275E-04 4.953E-04 total cpu time spent up to now is 11639.0 secs total energy = -4875.93542657 Ry Harris-Foulkes estimate = -4875.93542656 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.944E-04 total cpu time spent up to now is 11646.1 secs total energy = -4875.93542660 Ry Harris-Foulkes estimate = -4875.93542659 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.936E-04 total cpu time spent up to now is 11653.3 secs total energy = -4875.93542663 Ry Harris-Foulkes estimate = -4875.93542663 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.931E-04 total cpu time spent up to now is 11660.4 secs total energy = -4875.93542665 Ry Harris-Foulkes estimate = -4875.93542665 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.50E-11, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.930E-04 total cpu time spent up to now is 11667.5 secs total energy = -4875.93542665 Ry Harris-Foulkes estimate = -4875.93542667 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.925E-04 total cpu time spent up to now is 11674.6 secs total energy = -4875.93542667 Ry Harris-Foulkes estimate = -4875.93542667 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.925E-04 total cpu time spent up to now is 11681.8 secs total energy = -4875.93542666 Ry Harris-Foulkes estimate = -4875.93542669 Ry estimated scf accuracy < 0.00000292 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.923E-04 total cpu time spent up to now is 11689.0 secs total energy = -4875.93542668 Ry Harris-Foulkes estimate = -4875.93542668 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.919E-04 total cpu time spent up to now is 11696.1 secs total energy = -4875.93542669 Ry Harris-Foulkes estimate = -4875.93542669 Ry estimated scf accuracy < 0.00000042 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.920E-04 total cpu time spent up to now is 11703.1 secs total energy = -4875.93542669 Ry Harris-Foulkes estimate = -4875.93542670 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.919E-04 total cpu time spent up to now is 11710.2 secs total energy = -4875.93542670 Ry Harris-Foulkes estimate = -4875.93542670 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.71E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.917E-04 total cpu time spent up to now is 11717.5 secs total energy = -4875.93542671 Ry Harris-Foulkes estimate = -4875.93542670 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.916E-04 total cpu time spent up to now is 11724.6 secs total energy = -4875.93542671 Ry Harris-Foulkes estimate = -4875.93542671 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.72E-12, avg # of iterations = 1.0 negative rho (up, down): 6.232E-04 4.916E-04 total cpu time spent up to now is 11731.8 secs total energy = -4875.93542671 Ry Harris-Foulkes estimate = -4875.93542671 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.17E-12, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.916E-04 total cpu time spent up to now is 11738.9 secs total energy = -4875.93542671 Ry Harris-Foulkes estimate = -4875.93542671 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.916E-04 total cpu time spent up to now is 11746.0 secs total energy = -4875.93542671 Ry Harris-Foulkes estimate = -4875.93542671 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.915E-04 total cpu time spent up to now is 11753.2 secs total energy = -4875.93542671 Ry Harris-Foulkes estimate = -4875.93542671 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.914E-04 total cpu time spent up to now is 11760.2 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.914E-04 total cpu time spent up to now is 11767.3 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.914E-04 total cpu time spent up to now is 11774.4 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-12, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.914E-04 total cpu time spent up to now is 11781.5 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.914E-04 total cpu time spent up to now is 11788.6 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.16E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.914E-04 total cpu time spent up to now is 11795.7 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 9.7E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.914E-04 total cpu time spent up to now is 11802.8 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.97E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.913E-04 total cpu time spent up to now is 11809.9 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11817.0 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.913E-04 total cpu time spent up to now is 11824.0 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.913E-04 total cpu time spent up to now is 11831.2 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.913E-04 total cpu time spent up to now is 11838.3 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 8.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.98E-13, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.913E-04 total cpu time spent up to now is 11845.5 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11852.6 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 5.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11859.8 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.41E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11867.0 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11874.1 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.88E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11881.2 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11888.3 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11895.3 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11902.5 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11909.7 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11916.8 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.99E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11923.8 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.72E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11930.9 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11938.1 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 4.8E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11945.3 secs total energy = -4875.93542672 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 9.8E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11952.4 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 7.2E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11959.5 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 5.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11966.7 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 5.9E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11973.9 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 9.7E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11981.0 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542672 Ry estimated scf accuracy < 7.6E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11988.1 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 5.1E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 11995.2 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 3.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12002.3 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 3.4E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 80 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12009.5 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 3.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 81 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12016.7 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 5.7E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 82 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12023.7 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 3.2E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 83 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12030.9 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 5.6E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 84 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12038.0 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 85 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12045.1 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 4.4E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 86 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12052.2 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 87 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12059.3 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 2.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 88 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 total cpu time spent up to now is 12066.5 secs total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 2.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 89 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.228E-04 4.913E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7304 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7312 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6620 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6653 constr: 0.0000 atom: 5 charge: 7.6882 magn: 0.6262 constr: 0.0000 atom: 6 charge: 7.6881 magn: 0.6301 constr: 0.0000 atom: 7 charge: 7.6946 magn: 0.6195 constr: 0.0000 atom: 8 charge: 7.6941 magn: 0.6315 constr: 0.0000 atom: 9 charge: 7.6872 magn: 0.6437 constr: 0.0000 atom: 10 charge: 7.6859 magn: 0.6500 constr: 0.0000 atom: 11 charge: 7.6845 magn: 0.7125 constr: 0.0000 atom: 12 charge: 7.6649 magn: 0.5886 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6617 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6548 constr: 0.0000 atom: 17 charge: 7.6878 magn: 0.6283 constr: 0.0000 atom: 18 charge: 7.6880 magn: 0.6174 constr: 0.0000 atom: 19 charge: 7.6940 magn: 0.6186 constr: 0.0000 atom: 20 charge: 7.6939 magn: 0.6330 constr: 0.0000 atom: 21 charge: 7.6878 magn: 0.6517 constr: 0.0000 atom: 22 charge: 7.6902 magn: 0.6469 constr: 0.0000 atom: 23 charge: 7.6686 magn: 0.7022 constr: 0.0000 atom: 24 charge: 7.6739 magn: 0.7030 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7325 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7311 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6618 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6559 constr: 0.0000 atom: 29 charge: 7.6881 magn: 0.6180 constr: 0.0000 atom: 30 charge: 7.6878 magn: 0.6320 constr: 0.0000 atom: 31 charge: 7.6944 magn: 0.6193 constr: 0.0000 atom: 32 charge: 7.6934 magn: 0.6341 constr: 0.0000 atom: 33 charge: 7.6904 magn: 0.6464 constr: 0.0000 atom: 34 charge: 7.6890 magn: 0.6390 constr: 0.0000 atom: 35 charge: 7.6764 magn: 0.7117 constr: 0.0000 atom: 36 charge: 7.6673 magn: 0.6847 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7333 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7318 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6611 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6535 constr: 0.0000 atom: 41 charge: 7.6878 magn: 0.6200 constr: 0.0000 atom: 42 charge: 7.6878 magn: 0.6193 constr: 0.0000 atom: 43 charge: 7.6941 magn: 0.6176 constr: 0.0000 atom: 44 charge: 7.6936 magn: 0.6323 constr: 0.0000 atom: 45 charge: 7.6896 magn: 0.6442 constr: 0.0000 atom: 46 charge: 7.6907 magn: 0.6457 constr: 0.0000 atom: 47 charge: 7.6791 magn: 0.7106 constr: 0.0000 atom: 48 charge: 7.6804 magn: 0.7180 constr: 0.0000 atom: 49 charge: 0.8697 magn: 0.0034 constr: 0.0000 atom: 50 charge: 0.6265 magn: -0.0003 constr: 0.0000 atom: 51 charge: 0.1283 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5384 magn: 0.0008 constr: 0.0000 atom: 53 charge: 0.0985 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.4737 magn: -0.0005 constr: 0.0000 total cpu time spent up to now is 12073.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5702 -13.5047 -7.3197 -6.9971 -6.6694 -5.9462 -5.6596 -4.3550 -3.8475 -3.8360 -3.8326 -3.8264 -3.1613 -3.0705 -3.0680 -3.0613 -2.9731 -2.7306 -2.5821 -2.5756 -2.5663 -2.5657 -2.3894 -2.3638 -2.3612 -2.3055 -2.3053 -2.2857 -2.2469 -2.2466 -2.1624 -2.1595 -2.1579 -2.0872 -1.9101 -1.9007 -1.8958 -1.8623 -1.8618 -1.6816 -1.6234 -1.6197 -1.6193 -1.5546 -1.5129 -1.5111 -1.5081 -1.4872 -1.4845 -1.4763 -1.3660 -1.3644 -1.3577 -1.3527 -1.3392 -1.3272 -1.1600 -1.0762 -1.0737 -1.0704 -1.0653 -1.0615 -1.0585 -1.0543 -1.0501 -0.9318 -0.9238 -0.9207 -0.9183 -0.9171 -0.9156 -0.9012 -0.9004 -0.8955 -0.8890 -0.8416 -0.8391 -0.8377 -0.8325 -0.8125 -0.8103 -0.8099 -0.7859 -0.7093 -0.7092 -0.7079 -0.7053 -0.6327 -0.6106 -0.5394 -0.5371 -0.5341 -0.5091 -0.4798 -0.4791 -0.4742 -0.4678 -0.3451 -0.3408 -0.3383 -0.3345 -0.3109 -0.2870 -0.2836 -0.2671 -0.2533 -0.1980 -0.1857 -0.1835 -0.1821 -0.1775 -0.1758 -0.1685 -0.1651 -0.1290 -0.1186 -0.1141 -0.1064 -0.0814 -0.0695 -0.0558 -0.0526 -0.0506 0.0334 0.0414 0.0467 0.0504 0.0577 0.0620 0.0841 0.0988 0.1970 0.1986 0.2040 0.2237 0.2387 0.2391 0.3897 0.3979 0.4006 0.4212 0.4343 0.4881 0.5026 0.5031 0.5032 0.5034 0.5131 0.5158 0.5554 0.5610 0.5676 0.5789 0.5854 0.5919 0.5923 0.6098 0.6126 0.6701 0.6719 0.6981 0.7202 0.7227 0.7280 0.7597 0.7795 0.7819 0.7844 0.7922 0.8120 0.8184 0.8188 0.8203 0.8227 0.8480 0.8526 0.8811 0.8851 0.8972 0.9084 0.9113 0.9134 0.9228 0.9259 0.9741 0.9930 0.9958 0.9969 1.0093 1.0219 1.0251 1.0335 1.0481 1.0759 1.0781 1.0787 1.0855 1.1388 1.1732 1.1866 1.1944 1.2261 1.2306 1.2467 1.2477 1.2517 1.2529 1.2563 1.2577 1.2594 1.2664 1.3531 1.4063 1.4117 1.4138 1.4275 1.4468 1.4494 1.4520 1.4781 1.5155 1.5244 1.5615 1.5628 1.5905 1.5974 1.5986 1.6000 1.6092 1.6138 1.6154 1.6523 1.6524 1.6771 1.6850 1.6887 1.7439 1.7481 1.7520 1.7657 1.7673 1.7697 1.7746 1.7784 1.7840 1.7861 1.8013 1.8761 1.8765 1.8775 1.8789 1.8936 1.8946 1.8997 1.9012 1.9196 1.9233 1.9858 2.1584 2.1602 2.4985 2.5058 2.5085 2.5374 2.5516 2.5620 2.5728 2.6707 3.1257 3.1340 3.1393 3.1490 3.2398 3.2795 3.2923 3.3123 3.3155 3.6323 3.6409 3.6499 3.8559 4.3177 5.1384 5.1715 5.1906 5.2224 5.2647 5.2794 5.5328 6.0847 6.4593 6.5588 6.7167 6.7349 6.7545 6.8623 6.8901 6.8903 6.9187 7.0805 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5702 -13.5047 -7.3215 -6.9914 -6.3224 -5.9162 -5.3551 -5.2923 -4.4095 -4.0525 -3.5893 -3.5819 -3.2360 -3.0221 -2.9600 -2.9496 -2.9323 -2.7980 -2.6886 -2.6806 -2.6419 -2.6004 -2.3966 -2.3812 -2.3455 -2.2559 -2.2252 -2.1828 -2.1765 -2.0610 -2.0464 -2.0385 -2.0224 -1.9861 -1.8429 -1.7964 -1.7841 -1.7585 -1.7499 -1.7157 -1.7004 -1.6931 -1.6828 -1.5872 -1.5576 -1.4946 -1.4709 -1.4667 -1.4578 -1.4530 -1.4432 -1.4302 -1.4030 -1.3598 -1.3576 -1.3453 -1.3206 -1.3115 -1.2781 -1.2644 -1.2618 -1.2490 -1.1949 -1.1835 -1.1712 -1.0947 -1.0150 -1.0099 -0.9387 -0.9340 -0.8951 -0.8900 -0.8849 -0.8824 -0.8739 -0.8717 -0.8685 -0.8564 -0.8137 -0.7068 -0.7023 -0.6557 -0.6513 -0.6228 -0.6022 -0.5931 -0.5789 -0.5604 -0.5148 -0.5009 -0.4822 -0.4809 -0.4789 -0.4705 -0.4529 -0.4421 -0.4248 -0.4119 -0.3700 -0.3420 -0.3364 -0.2664 -0.2334 -0.2304 -0.2066 -0.2054 -0.1966 -0.1890 -0.1789 -0.1735 -0.1650 -0.1557 -0.1209 -0.1053 -0.0837 -0.0621 -0.0566 -0.0326 -0.0285 -0.0028 0.0158 0.0276 0.0329 0.0371 0.0387 0.0451 0.0776 0.0898 0.1402 0.1497 0.1619 0.1653 0.1748 0.1868 0.1972 0.2004 0.2271 0.2323 0.2463 0.3387 0.3476 0.3678 0.3748 0.3888 0.3945 0.4030 0.4079 0.4121 0.4166 0.4383 0.4473 0.4502 0.4808 0.4838 0.5486 0.6029 0.6082 0.6218 0.6342 0.6399 0.6487 0.6520 0.6606 0.6618 0.6652 0.6733 0.6883 0.7124 0.7956 0.8056 0.8123 0.8138 0.8554 0.8603 0.8679 0.8751 0.9314 0.9362 0.9383 0.9540 0.9684 0.9860 1.0146 1.0311 1.0351 1.0587 1.0611 1.0721 1.1234 1.1371 1.1561 1.1641 1.1686 1.1814 1.1948 1.1960 1.2070 1.2194 1.2254 1.2350 1.2489 1.2644 1.2879 1.2944 1.2968 1.3032 1.3084 1.3179 1.3304 1.3873 1.3952 1.4062 1.4108 1.4195 1.4227 1.4259 1.4338 1.4623 1.4808 1.4821 1.5095 1.5122 1.5171 1.5203 1.5587 1.5802 1.5843 1.5897 1.5913 1.5966 1.6115 1.6152 1.6204 1.6297 1.6382 1.6417 1.6556 1.6728 1.6771 1.6941 1.6966 1.7042 1.7076 1.7105 1.7125 1.7376 1.7381 1.7758 1.7792 1.7843 1.7868 1.7971 1.8181 1.8794 1.8965 1.9040 1.9336 1.9379 1.9984 2.1735 2.1789 2.2198 2.2264 2.3774 2.3810 2.4243 2.4607 2.4660 2.6528 2.8579 3.4078 3.4589 3.6181 3.6424 3.6609 3.7639 3.9639 4.0986 4.6322 4.7102 4.9703 4.9795 4.9905 5.0312 5.2235 5.2707 5.4024 5.6030 5.7590 6.0688 6.2720 6.4340 6.5613 6.7951 6.8519 6.9239 6.9782 7.0400 7.2222 7.2561 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5701 -13.5056 -7.3220 -6.9908 -5.9984 -5.8720 -5.0427 -4.9878 -4.9811 -4.1609 -4.1469 -4.1143 -3.7856 -3.4719 -3.1451 -3.0647 -2.8091 -2.6597 -2.4766 -2.4270 -2.4113 -2.1847 -2.1611 -2.1578 -2.1489 -2.0986 -2.0682 -2.0417 -2.0183 -2.0083 -1.9816 -1.9673 -1.9281 -1.8883 -1.7617 -1.7563 -1.7388 -1.7313 -1.6926 -1.6924 -1.6793 -1.6171 -1.6032 -1.5988 -1.5849 -1.5811 -1.5630 -1.5513 -1.5180 -1.5145 -1.4985 -1.4888 -1.4567 -1.4496 -1.4482 -1.4412 -1.4040 -1.3834 -1.3754 -1.3476 -1.2969 -1.2948 -1.1578 -1.1544 -1.1373 -1.1241 -1.0976 -1.0363 -1.0286 -0.9941 -0.9796 -0.9722 -0.9298 -0.9112 -0.9066 -0.8777 -0.8450 -0.8361 -0.7181 -0.6981 -0.6893 -0.6857 -0.6822 -0.6789 -0.6626 -0.6126 -0.6006 -0.5878 -0.5855 -0.5761 -0.5210 -0.5006 -0.4915 -0.4911 -0.3903 -0.3648 -0.3630 -0.3076 -0.2865 -0.2836 -0.2609 -0.2337 -0.2269 -0.2144 -0.1937 -0.1902 -0.1812 -0.1699 -0.1525 -0.1280 -0.1247 -0.1208 -0.1145 -0.1126 -0.0341 -0.0259 -0.0185 -0.0043 0.0049 0.0170 0.0237 0.0309 0.0394 0.0510 0.0603 0.0834 0.0849 0.0962 0.1038 0.1188 0.1506 0.1582 0.1628 0.1716 0.1838 0.2010 0.2153 0.2206 0.2317 0.2439 0.2980 0.3421 0.3500 0.3532 0.3750 0.3876 0.3893 0.4258 0.4380 0.4462 0.4544 0.4592 0.4600 0.4627 0.4653 0.4933 0.4998 0.5546 0.6002 0.6139 0.6539 0.6645 0.6663 0.6793 0.6881 0.6999 0.7039 0.7059 0.7147 0.7192 0.7221 0.7581 0.7862 0.8078 0.8207 0.8334 0.8690 0.8799 0.8844 0.8849 0.8941 0.9647 0.9716 0.9750 0.9805 0.9969 1.0255 1.0525 1.0605 1.0663 1.1055 1.1125 1.1153 1.1211 1.1270 1.1315 1.1355 1.1380 1.1645 1.1802 1.1836 1.2265 1.2336 1.2888 1.2906 1.2998 1.3033 1.3088 1.3140 1.3425 1.3556 1.3641 1.3656 1.3674 1.3845 1.3965 1.4073 1.4173 1.4303 1.4346 1.4719 1.4981 1.5227 1.5344 1.5488 1.5527 1.5982 1.6197 1.6229 1.6392 1.6483 1.6558 1.6580 1.6616 1.6804 1.6878 1.6888 1.6949 1.7007 1.7102 1.7229 1.7478 1.7569 1.7634 1.7694 1.7752 1.7781 1.7794 1.7882 1.7971 1.7995 1.8032 1.8097 1.8132 1.8175 1.8453 1.8814 1.8903 1.8930 1.9609 2.3751 2.4499 2.4822 2.4847 2.6179 2.9568 3.1518 3.1759 3.5872 3.5929 3.8082 3.9124 3.9322 3.9498 4.1827 4.2183 4.2848 4.3155 4.3254 4.4598 4.4633 4.5665 5.3639 5.4291 5.5257 5.5388 5.5519 5.5945 5.6843 5.9489 5.9527 6.0603 6.1935 6.4428 6.4697 6.5635 6.6632 6.7716 6.8324 6.8505 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5701 -13.5057 -7.3202 -6.9933 -6.3211 -5.9000 -5.3577 -5.2959 -4.4152 -4.0571 -3.5853 -3.5820 -3.2537 -2.9994 -2.9605 -2.9463 -2.9321 -2.8079 -2.6878 -2.6806 -2.6440 -2.5877 -2.3963 -2.3823 -2.3417 -2.2556 -2.2331 -2.1858 -2.1778 -2.0612 -2.0472 -2.0385 -2.0226 -1.9790 -1.8393 -1.7971 -1.7840 -1.7586 -1.7500 -1.7155 -1.7060 -1.6941 -1.6837 -1.5864 -1.5616 -1.4957 -1.4708 -1.4671 -1.4581 -1.4525 -1.4411 -1.4303 -1.4029 -1.3605 -1.3572 -1.3468 -1.3216 -1.3098 -1.2768 -1.2666 -1.2618 -1.2502 -1.1969 -1.1835 -1.1714 -1.0949 -1.0152 -1.0094 -0.9398 -0.9352 -0.8956 -0.8901 -0.8843 -0.8824 -0.8747 -0.8706 -0.8685 -0.8568 -0.8134 -0.7077 -0.7046 -0.6559 -0.6503 -0.6226 -0.6021 -0.5903 -0.5783 -0.5496 -0.5118 -0.5070 -0.4819 -0.4812 -0.4768 -0.4684 -0.4523 -0.4455 -0.4241 -0.4154 -0.3698 -0.3406 -0.3361 -0.2666 -0.2344 -0.2315 -0.2076 -0.2045 -0.1995 -0.1890 -0.1771 -0.1727 -0.1662 -0.1582 -0.1191 -0.1086 -0.0818 -0.0626 -0.0546 -0.0324 -0.0286 -0.0010 0.0139 0.0270 0.0338 0.0371 0.0396 0.0423 0.0794 0.0864 0.1380 0.1509 0.1612 0.1655 0.1772 0.1873 0.1971 0.2004 0.2288 0.2333 0.2461 0.3382 0.3461 0.3685 0.3741 0.3898 0.3945 0.4024 0.4056 0.4131 0.4160 0.4358 0.4482 0.4502 0.4829 0.4863 0.5458 0.6035 0.6147 0.6224 0.6344 0.6373 0.6484 0.6539 0.6611 0.6623 0.6655 0.6718 0.6890 0.7083 0.7951 0.8063 0.8111 0.8126 0.8540 0.8591 0.8656 0.8831 0.9288 0.9358 0.9394 0.9540 0.9695 0.9857 1.0154 1.0334 1.0359 1.0525 1.0649 1.0723 1.1227 1.1366 1.1550 1.1652 1.1693 1.1805 1.1948 1.1987 1.2077 1.2187 1.2254 1.2347 1.2430 1.2642 1.2869 1.2943 1.2969 1.3027 1.3083 1.3170 1.3306 1.3862 1.3944 1.4031 1.4103 1.4192 1.4236 1.4257 1.4335 1.4595 1.4824 1.4872 1.5103 1.5118 1.5173 1.5199 1.5584 1.5814 1.5839 1.5896 1.5917 1.5976 1.6100 1.6131 1.6209 1.6301 1.6388 1.6427 1.6549 1.6711 1.6781 1.6934 1.6953 1.7030 1.7069 1.7105 1.7127 1.7349 1.7381 1.7757 1.7807 1.7844 1.7871 1.7988 1.8193 1.8769 1.8979 1.9049 1.9337 1.9404 1.9987 2.1729 2.1808 2.2199 2.2258 2.3738 2.3852 2.4153 2.4612 2.4725 2.6482 2.8599 3.4191 3.4440 3.6223 3.6332 3.6584 3.7514 3.9526 4.0985 4.6470 4.6942 4.9750 4.9787 4.9872 5.0272 5.1570 5.2960 5.3983 5.5981 5.7632 6.0683 6.2232 6.4149 6.5566 6.7978 6.8848 6.9222 6.9697 7.0919 7.2334 7.2582 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5701 -13.5056 -7.3219 -6.9908 -5.9954 -5.8756 -5.0456 -4.9866 -4.9799 -4.1581 -4.1440 -4.1158 -3.7902 -3.4758 -3.1306 -3.0623 -2.8312 -2.6549 -2.4749 -2.4259 -2.4088 -2.1840 -2.1608 -2.1585 -2.1494 -2.0962 -2.0662 -2.0466 -2.0177 -2.0086 -1.9803 -1.9663 -1.9282 -1.8884 -1.7618 -1.7561 -1.7401 -1.7299 -1.6931 -1.6916 -1.6796 -1.6186 -1.6024 -1.5948 -1.5852 -1.5808 -1.5669 -1.5502 -1.5165 -1.5135 -1.4985 -1.4934 -1.4567 -1.4495 -1.4483 -1.4412 -1.4029 -1.3829 -1.3776 -1.3475 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1.1260 1.1322 1.1351 1.1391 1.1639 1.1784 1.1833 1.2270 1.2338 1.2901 1.2912 1.3018 1.3057 1.3100 1.3154 1.3434 1.3606 1.3640 1.3674 1.3689 1.3787 1.3967 1.4057 1.4163 1.4243 1.4338 1.4715 1.4965 1.5231 1.5352 1.5507 1.5543 1.5989 1.6195 1.6219 1.6353 1.6485 1.6559 1.6585 1.6619 1.6818 1.6874 1.6894 1.6948 1.7007 1.7104 1.7224 1.7473 1.7567 1.7637 1.7701 1.7755 1.7783 1.7793 1.7882 1.7967 1.8000 1.8025 1.8101 1.8132 1.8183 1.8447 1.8819 1.8901 1.8919 1.9581 2.3766 2.4512 2.4801 2.4856 2.6181 2.9473 3.1536 3.1731 3.5893 3.5919 3.8159 3.9143 3.9335 3.9751 4.1859 4.2094 4.2887 4.3152 4.3318 4.4563 4.4632 4.5194 5.3843 5.4578 5.5262 5.5380 5.5524 5.5828 5.7422 5.9390 5.9522 6.0338 6.1672 6.4352 6.4743 6.4992 6.6854 6.7966 6.8378 6.8643 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5615 -13.5021 -7.3176 -6.9931 -6.7182 -5.9572 -5.6984 -4.3874 -3.8535 -3.8447 -3.8415 -3.8354 -3.1259 -3.0492 -3.0469 -3.0403 -2.9230 -2.6191 -2.2454 -2.2436 -2.2219 -2.2206 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1.2535 1.2553 1.2611 1.2792 1.2796 1.2974 1.2996 1.3086 1.3464 1.3774 1.3810 1.3829 1.3847 1.3913 1.3934 1.4176 1.4507 1.4562 1.4720 1.4932 1.4966 1.5040 1.5215 1.5259 1.5263 1.5313 1.5632 1.5776 1.5797 1.5842 1.6217 1.6236 1.6250 1.6273 1.6406 1.6568 1.6679 1.6753 1.6810 1.7097 1.7247 1.7253 1.7265 1.7425 1.7846 1.7899 1.8333 1.8359 1.8456 1.8551 1.8684 1.9273 1.9535 1.9624 1.9797 1.9868 1.9887 1.9908 1.9955 1.9981 2.0034 2.0074 2.0251 2.0718 2.0734 2.0775 2.1283 2.1617 2.1969 2.2731 2.3204 2.3230 2.3462 2.3716 2.3729 2.3740 2.3855 2.3912 2.3950 2.3982 2.4031 2.4075 2.4125 2.4268 2.4278 2.4527 2.4530 2.5049 2.5261 2.5297 2.5310 2.5343 2.5366 2.5472 2.6186 2.6440 2.6569 2.6588 2.6761 2.6788 2.6852 2.6876 2.6890 2.6941 2.8235 2.8572 2.8636 2.8929 2.9684 2.9952 3.0682 3.0808 3.0838 3.1139 3.3210 3.5374 3.5510 3.5536 3.6173 3.7770 3.7808 3.7828 3.7962 4.0622 4.0705 4.0799 4.2208 4.3399 5.1680 5.2010 5.2377 5.4472 5.4922 5.5220 5.7501 6.0788 6.5229 6.5893 6.8060 6.8271 6.8435 6.9587 7.0537 7.0876 7.0877 7.1064 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5615 -13.5021 -7.3195 -6.9860 -6.3713 -5.9200 -5.4001 -5.3358 -4.4427 -4.0784 -3.5809 -3.5746 -3.2265 -2.9527 -2.8758 -2.8685 -2.8641 -2.7089 -2.5603 -2.4734 -2.4702 -2.4231 -2.0783 -2.0726 -2.0477 -2.0331 -1.9963 -1.9021 -1.8615 -1.8184 -1.8026 -1.7914 -1.6538 -1.6340 -1.4792 -1.3694 -1.3543 -1.3501 -1.3405 -1.3206 -1.2463 -1.2080 -1.2014 -1.1983 -1.1809 -1.1728 -1.1248 -1.0057 -0.9938 -0.9482 -0.9421 -0.9305 -0.9050 -0.9022 -0.9000 -0.8950 -0.8850 -0.8361 -0.8334 -0.8092 -0.7989 -0.7916 -0.7268 -0.6240 -0.6013 -0.5590 -0.5052 -0.4806 -0.4760 -0.4643 -0.4439 -0.4144 -0.4097 -0.3825 -0.3724 -0.3623 -0.3587 -0.3532 -0.3223 -0.2512 -0.1380 -0.1162 -0.1151 -0.0909 -0.0817 -0.0786 -0.0576 -0.0423 -0.0012 0.0059 0.0101 0.0283 0.0456 0.0480 0.0551 0.0559 0.1394 0.1439 0.1735 0.1950 0.3023 0.3124 0.3258 0.3295 0.3354 0.3417 0.3604 0.3629 0.3840 0.3908 0.3975 0.4013 0.4399 0.4627 0.4800 0.5057 0.5090 0.5111 0.5621 0.5704 0.5998 0.6041 0.6094 0.6119 0.6452 0.6615 0.6668 0.6843 0.6875 0.7118 0.7859 0.8095 0.8132 0.8322 0.8394 0.8480 0.8537 0.8874 0.9539 0.9561 0.9590 1.0001 1.0048 1.0118 1.0160 1.0248 1.0453 1.0487 1.0592 1.0654 1.0724 1.1021 1.1148 1.1225 1.1382 1.2048 1.2091 1.2206 1.2273 1.2328 1.2458 1.2761 1.2788 1.2847 1.2932 1.3029 1.3706 1.3745 1.3838 1.4038 1.4174 1.4232 1.4395 1.4462 1.4778 1.4917 1.5192 1.5596 1.5744 1.5792 1.5836 1.5977 1.6216 1.6634 1.6763 1.6782 1.6953 1.7020 1.7146 1.7410 1.7446 1.7724 1.7951 1.8241 1.8283 1.8590 1.8698 1.8708 1.8808 1.9061 1.9277 1.9310 1.9424 1.9699 1.9721 1.9955 1.9980 2.0174 2.0378 2.0452 2.0593 2.0632 2.0677 2.0746 2.0785 2.0819 2.0909 2.1200 2.1609 2.1712 2.2126 2.2151 2.2225 2.2269 2.2372 2.2585 2.2640 2.2696 2.2754 2.2876 2.2932 2.2955 2.3074 2.3143 2.3265 2.3460 2.3786 2.3846 2.3962 2.4174 2.4317 2.4410 2.4436 2.4525 2.4542 2.4607 2.4714 2.4962 2.5007 2.5340 2.5391 2.5440 2.5606 2.6115 2.6610 2.6838 2.6901 2.7295 2.7825 2.7876 2.8012 2.8125 2.8173 2.9157 2.9274 2.9285 2.9845 3.0252 3.1525 3.3227 3.6797 3.7406 3.8308 4.0044 4.0099 4.0350 4.2370 4.4676 4.8469 4.9394 5.0749 5.2295 5.3091 5.3212 5.3973 5.4746 5.5611 5.7642 5.9441 6.1846 6.3164 6.4434 6.7528 6.8695 6.9103 7.0124 7.0646 7.1460 7.3589 7.4143 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5613 -13.5031 -7.3199 -6.9853 -6.0384 -5.8808 -5.0835 -5.0259 -5.0192 -4.1775 -4.1642 -4.1246 -3.7973 -3.4208 -3.0928 -3.0142 -2.6784 -2.5030 -2.3459 -2.2578 -2.2419 -1.8491 -1.8459 -1.8368 -1.8327 -1.8101 -1.7742 -1.7596 -1.7474 -1.7211 -1.7104 -1.6706 -1.6250 -1.5947 -1.3543 -1.3511 -1.3379 -1.3249 -1.3091 -1.3057 -1.2306 -1.2192 -1.1811 -1.1577 -1.1545 -1.1329 -1.1234 -1.1003 -1.0949 -1.0873 -1.0790 -1.0467 -0.9710 -0.9696 -0.9494 -0.9274 -0.9050 -0.8999 -0.8926 -0.8157 -0.7718 -0.7701 -0.7668 -0.7197 -0.7161 -0.6871 -0.6302 -0.5849 -0.5776 -0.5553 -0.4549 -0.4517 -0.4311 -0.4095 -0.4039 -0.3617 -0.3589 -0.3537 -0.3021 -0.2792 -0.2547 -0.2113 -0.2073 -0.1976 -0.1480 -0.1359 -0.0563 -0.0536 -0.0048 -0.0038 0.0323 0.0330 0.0848 0.0851 0.1569 0.1975 0.2227 0.2262 0.2392 0.2507 0.2677 0.2701 0.2881 0.2894 0.3181 0.3686 0.3834 0.3860 0.3902 0.4090 0.4108 0.4139 0.4199 0.4281 0.4630 0.4782 0.5261 0.6039 0.6129 0.6150 0.6289 0.6319 0.6651 0.6768 0.6815 0.6974 0.7045 0.7065 0.7265 0.7336 0.7890 0.7964 0.8213 0.8255 0.8331 0.8464 0.8558 0.8575 0.8606 0.8776 0.9004 0.9582 0.9818 0.9869 0.9921 1.0001 1.0080 1.0167 1.0264 1.0299 1.0389 1.0622 1.0710 1.0880 1.1200 1.1242 1.1270 1.1475 1.2370 1.2484 1.2834 1.2855 1.3003 1.3131 1.3258 1.3299 1.3324 1.3400 1.3573 1.3786 1.3803 1.4321 1.4396 1.4539 1.4557 1.4683 1.4939 1.5208 1.5261 1.5274 1.5322 1.5865 1.5930 1.5967 1.6053 1.6134 1.6259 1.6978 1.7362 1.7393 1.7429 1.7455 1.7605 1.7831 1.7876 1.7923 1.8045 1.8108 1.8153 1.8350 1.8396 1.8810 1.9086 1.9256 1.9286 1.9594 1.9628 1.9703 2.0027 2.0207 2.0250 2.0272 2.0357 2.0403 2.0631 2.0651 2.0752 2.0852 2.1051 2.1121 2.1325 2.1685 2.1724 2.1909 2.2449 2.2573 2.2753 2.3017 2.3223 2.3478 2.3525 2.3620 2.3712 2.3784 2.3881 2.4020 2.4037 2.4056 2.4108 2.4209 2.4432 2.4883 2.4938 2.5015 2.5107 2.5218 2.5285 2.5313 2.5406 2.5476 2.5511 2.5650 2.5715 2.5848 2.5880 2.6113 2.6150 2.6578 2.6662 2.6830 2.8952 2.9093 3.0208 3.0223 3.0459 3.3291 3.5932 3.6176 4.0397 4.0501 4.1000 4.2303 4.3081 4.3258 4.4899 4.5328 4.5457 4.5569 4.5686 4.7212 4.7299 4.7784 5.4688 5.5655 5.7272 5.7678 5.7873 5.7981 5.8781 6.1404 6.2193 6.2224 6.2930 6.5902 6.6672 6.6760 6.7384 6.8090 7.0160 7.0385 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5614 -13.5031 -7.3180 -6.9880 -6.3701 -5.9025 -5.4026 -5.3398 -4.4486 -4.0832 -3.5771 -3.5746 -3.2441 -2.9267 -2.8766 -2.8672 -2.8636 -2.7229 -2.5542 -2.4725 -2.4698 -2.4168 -2.0780 -2.0732 -2.0475 -2.0338 -2.0081 -1.9020 -1.8595 -1.8199 -1.7979 -1.7885 -1.6537 -1.6348 -1.4761 -1.3690 -1.3585 -1.3507 -1.3405 -1.3249 -1.2464 -1.2082 -1.2018 -1.1999 -1.1806 -1.1713 -1.1259 -1.0055 -0.9953 -0.9490 -0.9430 -0.9285 -0.9054 -0.9026 -0.9003 -0.8939 -0.8842 -0.8338 -0.8325 -0.8114 -0.7986 -0.7947 -0.7301 -0.6243 -0.6016 -0.5540 -0.5052 -0.4815 -0.4756 -0.4633 -0.4486 -0.4128 -0.4105 -0.3847 -0.3675 -0.3624 -0.3586 -0.3528 -0.3223 -0.2508 -0.1375 -0.1176 -0.1138 -0.0907 -0.0814 -0.0786 -0.0577 -0.0426 -0.0014 0.0050 0.0101 0.0283 0.0474 0.0481 0.0532 0.0572 0.1402 0.1422 0.1726 0.1960 0.3020 0.3125 0.3250 0.3296 0.3361 0.3421 0.3582 0.3636 0.3873 0.3899 0.3969 0.3990 0.4416 0.4618 0.4838 0.5063 0.5086 0.5118 0.5600 0.5698 0.6003 0.6027 0.6088 0.6131 0.6451 0.6600 0.6688 0.6831 0.6867 0.7092 0.7862 0.8095 0.8126 0.8322 0.8427 0.8487 0.8530 0.8874 0.9525 0.9577 0.9583 0.9906 1.0045 1.0136 1.0159 1.0255 1.0480 1.0499 1.0591 1.0623 1.0759 1.0992 1.1172 1.1266 1.1363 1.2028 1.2145 1.2228 1.2271 1.2323 1.2454 1.2760 1.2772 1.2800 1.2958 1.3035 1.3726 1.3758 1.3795 1.4034 1.4166 1.4231 1.4411 1.4498 1.4776 1.4909 1.5177 1.5597 1.5743 1.5800 1.5848 1.5966 1.6197 1.6574 1.6763 1.6794 1.6958 1.7035 1.7143 1.7407 1.7443 1.7729 1.7956 1.8244 1.8279 1.8535 1.8694 1.8710 1.8817 1.9054 1.9286 1.9301 1.9420 1.9686 1.9744 1.9928 1.9978 2.0141 2.0376 2.0438 2.0591 2.0622 2.0660 2.0736 2.0792 2.0831 2.0958 2.1209 2.1610 2.1721 2.2125 2.2154 2.2234 2.2262 2.2377 2.2577 2.2633 2.2682 2.2766 2.2836 2.2956 2.2996 2.3051 2.3137 2.3270 2.3467 2.3779 2.3856 2.3924 2.4176 2.4309 2.4414 2.4431 2.4520 2.4547 2.4609 2.4713 2.4961 2.5032 2.5342 2.5390 2.5453 2.5602 2.6115 2.6592 2.6848 2.6913 2.7296 2.7825 2.7882 2.8013 2.8123 2.8163 2.9114 2.9261 2.9309 2.9841 3.0300 3.1469 3.3247 3.6889 3.7277 3.8312 3.9822 4.0077 4.0410 4.2235 4.4683 4.8618 4.9230 5.0755 5.2303 5.3051 5.3188 5.3321 5.5011 5.5746 5.7426 5.9398 6.1847 6.2955 6.4150 6.7489 6.8877 6.9153 6.9975 7.0915 7.2277 7.3472 7.4051 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5613 -13.5030 -7.3198 -6.9853 -6.0361 -5.8836 -5.0866 -5.0245 -5.0182 -4.1748 -4.1613 -4.1260 -3.8020 -3.4251 -3.0776 -3.0119 -2.7038 -2.4971 -2.3407 -2.2565 -2.2393 -1.8478 -1.8445 -1.8382 -1.8324 -1.8148 -1.7745 -1.7593 -1.7474 -1.7200 -1.7094 -1.6691 -1.6249 -1.5947 -1.3558 -1.3494 -1.3384 -1.3249 -1.3089 -1.3050 -1.2317 -1.2137 -1.1858 -1.1573 -1.1555 -1.1330 -1.1254 -1.1004 -1.0934 -1.0884 -1.0781 -1.0467 -0.9707 -0.9699 -0.9493 -0.9267 -0.9046 -0.9002 -0.8942 -0.8156 -0.7734 -0.7686 -0.7675 -0.7199 -0.7175 -0.6851 -0.6301 -0.5792 -0.5720 -0.5640 -0.4600 -0.4489 -0.4306 -0.4092 -0.4046 -0.3617 -0.3587 -0.3542 -0.3023 -0.2778 -0.2552 -0.2088 -0.2076 -0.2014 -0.1546 -0.1290 -0.0572 -0.0518 -0.0068 -0.0025 0.0320 0.0332 0.0844 0.0851 0.1563 0.1972 0.2202 0.2273 0.2395 0.2521 0.2672 0.2704 0.2878 0.2912 0.3179 0.3680 0.3830 0.3851 0.3895 0.4085 0.4117 0.4156 0.4218 0.4280 0.4657 0.4743 0.5270 0.6026 0.6123 0.6159 0.6222 0.6411 0.6635 0.6803 0.6838 0.6957 0.7029 0.7043 0.7265 0.7357 0.7909 0.7983 0.8199 0.8259 0.8346 0.8466 0.8559 0.8585 0.8606 0.8797 0.8940 0.9501 0.9813 0.9864 0.9940 0.9997 1.0044 1.0206 1.0285 1.0296 1.0388 1.0669 1.0779 1.0822 1.1196 1.1246 1.1279 1.1477 1.2334 1.2508 1.2807 1.2840 1.2986 1.3175 1.3260 1.3311 1.3327 1.3382 1.3593 1.3786 1.3804 1.4308 1.4333 1.4530 1.4559 1.4702 1.4958 1.5203 1.5253 1.5287 1.5319 1.5860 1.5944 1.5978 1.6015 1.6131 1.6223 1.6903 1.7363 1.7405 1.7422 1.7466 1.7577 1.7835 1.7891 1.7936 1.8070 1.8098 1.8170 1.8359 1.8405 1.8832 1.9088 1.9268 1.9290 1.9632 1.9689 1.9718 2.0017 2.0209 2.0237 2.0277 2.0337 2.0386 2.0505 2.0726 2.0755 2.0852 2.1024 2.1112 2.1320 2.1686 2.1734 2.1910 2.2466 2.2583 2.2752 2.2997 2.3230 2.3472 2.3548 2.3628 2.3728 2.3773 2.3886 2.4020 2.4040 2.4054 2.4094 2.4208 2.4429 2.4885 2.4935 2.5006 2.5108 2.5217 2.5284 2.5322 2.5404 2.5482 2.5513 2.5639 2.5729 2.5837 2.5888 2.6072 2.6149 2.6582 2.6662 2.6802 2.8966 2.9144 3.0203 3.0218 3.0425 3.3223 3.5950 3.6150 4.0416 4.0491 4.1077 4.2554 4.3124 4.3262 4.4902 4.5364 4.5422 4.5604 4.5623 4.7067 4.7293 4.7512 5.4754 5.5964 5.7497 5.7747 5.7817 5.8007 5.9095 6.1121 6.2176 6.2229 6.2710 6.5154 6.6683 6.6765 6.7415 6.8286 7.0291 7.0442 the Fermi energy is 2.3368 ev ! total energy = -4875.93542673 Ry Harris-Foulkes estimate = -4875.93542673 Ry estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70855.81219253 Ry hartree contribution = 35965.13719719 Ry xc contribution = -2022.14483743 Ry ewald contribution = 32039.20601220 Ry Dispersion Correction = -2.26023004 Ry smearing contrib. (-TS) = -0.06137611 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 89 iterations negative rho (up, down): 6.228E-04 4.913E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000517 0.00036380 0.00791006 atom 2 type 1 force = -0.00042310 -0.00000307 0.00785563 atom 3 type 1 force = -0.00014120 0.00007687 0.00602341 atom 4 type 1 force = -0.00000183 -0.00001447 0.00722568 atom 5 type 1 force = -0.00104126 0.00144706 -0.01577500 atom 6 type 1 force = -0.00158322 0.00064065 -0.01582380 atom 7 type 1 force = 0.00045487 0.00048914 0.00021893 atom 8 type 1 force = 0.00104461 -0.00167294 0.00052596 atom 9 type 1 force = 0.00098538 -0.00057117 0.00077725 atom 10 type 1 force = 0.00058396 0.00043281 0.00045576 atom 11 type 1 force = 0.00032241 -0.00030705 -0.00151487 atom 12 type 1 force = 0.00005785 0.00004501 -0.00022488 atom 13 type 1 force = -0.00000358 -0.00034407 0.00785014 atom 14 type 1 force = 0.00023080 0.00003264 0.00786376 atom 15 type 1 force = -0.00016823 -0.00005364 0.00613339 atom 16 type 1 force = -0.00000325 0.00010717 0.00621655 atom 17 type 1 force = -0.00118287 0.00050858 -0.01515301 atom 18 type 1 force = -0.00041775 0.00080354 -0.01499681 atom 19 type 1 force = -0.00106943 -0.00031669 -0.00075958 atom 20 type 1 force = -0.00007010 0.00025656 -0.00055509 atom 21 type 1 force = 0.00120517 -0.00069360 0.00009387 atom 22 type 1 force = 0.00069136 -0.00008771 -0.00028501 atom 23 type 1 force = 0.00009740 0.00008678 -0.00018157 atom 24 type 1 force = -0.00064922 -0.00155099 -0.00007183 atom 25 type 1 force = -0.00000870 -0.00026260 0.00789737 atom 26 type 1 force = 0.00033528 0.00000159 0.00785330 atom 27 type 1 force = 0.00004843 0.00008139 0.00618757 atom 28 type 1 force = -0.00002809 -0.00000483 0.00616854 atom 29 type 1 force = -0.00147879 0.00025491 -0.01516544 atom 30 type 1 force = -0.00092856 0.00078756 -0.01529260 atom 31 type 1 force = 0.00127620 0.00204037 -0.00090537 atom 32 type 1 force = 0.00066679 -0.00093293 -0.00050768 atom 33 type 1 force = -0.00124772 0.00080275 0.00261838 atom 34 type 1 force = 0.00001679 -0.00052826 0.00074682 atom 35 type 1 force = 0.00089708 0.00087023 -0.00139204 atom 36 type 1 force = 0.00056269 0.00120792 0.00049177 atom 37 type 1 force = -0.00000266 0.00025619 0.00778955 atom 38 type 1 force = -0.00026081 0.00004018 0.00786469 atom 39 type 1 force = 0.00001931 -0.00001760 0.00606776 atom 40 type 1 force = -0.00007564 0.00009032 0.00621008 atom 41 type 1 force = -0.00068396 0.00088894 -0.01458126 atom 42 type 1 force = -0.00128421 0.00000517 -0.01465207 atom 43 type 1 force = -0.00047416 0.00067069 0.00017698 atom 44 type 1 force = -0.00100906 0.00064300 0.00065476 atom 45 type 1 force = 0.00080289 0.00114763 0.00083303 atom 46 type 1 force = -0.00031460 -0.00255668 0.00054877 atom 47 type 1 force = 0.00105602 -0.00076750 0.00120791 atom 48 type 1 force = 0.00027902 -0.00226266 -0.00001254 atom 49 type 2 force = 0.00000274 -0.00074370 0.00199796 atom 50 type 2 force = 0.00211588 -0.00050441 0.00307678 atom 51 type 3 force = 0.00160013 0.00148994 0.00032813 atom 52 type 3 force = -0.00066728 0.00176907 0.00058765 atom 53 type 3 force = 0.00113239 -0.00202043 -0.00033287 atom 54 type 3 force = -0.00126100 -0.00212143 -0.00027482 Total force = 0.010037 Total SCF correction = 0.000036 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.228E-04 4.913E-04 total stress (Ry/bohr**3) (kbar) P= -26.96 -0.00024488 0.00000088 0.00000931 -36.02 0.13 1.37 0.00000088 -0.00024652 -0.00000697 0.13 -36.26 -1.03 0.00000931 -0.00000697 -0.00005833 1.37 -1.03 -8.58 number of scf cycles = 73 number of bfgs steps = 72 energy old = -4875.9352278375 Ry energy new = -4875.9354267251 Ry CASE: energy _new < energy _old new trust radius = 0.0928063781 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.754929875 3.524134794 5.201512819 Ni 3.506699601 1.771739210 5.201779434 Ni 3.499300529 3.519656657 6.925611391 Ni 1.755713485 1.776351410 6.920726332 Ni 1.719941243 3.567740217 8.584501206 Ni 3.501417324 1.785513198 8.681805759 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.755693320 7.043341762 5.203778185 Ni 3.511935868 5.282083376 5.203797989 Ni 3.496969747 7.062978905 6.915915318 Ni 1.749577081 5.289400098 6.901594433 Ni 1.716141704 7.032392450 8.568403384 Ni 3.508379042 5.306808507 8.588842493 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.263226401 3.522473961 5.207669395 Ni 7.024373435 1.768904271 5.200248610 Ni 7.021908338 3.525763103 6.902130680 Ni 5.239979129 1.776714048 6.911499048 Ni 5.273669590 3.542443855 8.583922601 Ni 7.008544184 1.767368713 8.571513600 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.266657532 7.041722622 5.201146003 Ni 7.028499970 5.278880708 5.198119396 Ni 7.016557707 7.047419523 6.891574646 Ni 5.257264107 5.291196374 6.902791960 Ni 5.267776813 7.044866942 8.569758875 Ni 7.005820332 5.303700900 8.584188715 N 3.404623727 1.547660741 10.665102804 N 2.251498378 2.166381077 11.307209629 H 4.250071568 1.961746014 11.072979311 H 3.444105985 0.525912813 10.809472853 H 2.044681756 1.664500819 12.177538762 H 1.465271342 2.005797533 10.658278139 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001035 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001036 negative rho (up, down): 6.291E-04 5.004E-04 total cpu time spent up to now is 12106.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.566E-04 5.088E-04 total cpu time spent up to now is 12127.9 secs total energy = -4875.93549938 Ry Harris-Foulkes estimate = -4875.93562095 Ry estimated scf accuracy < 0.00117514 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.1 negative rho (up, down): 6.622E-04 5.132E-04 total cpu time spent up to now is 12136.0 secs total energy = -4875.93492136 Ry Harris-Foulkes estimate = -4875.93604209 Ry estimated scf accuracy < 0.09391424 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 1.0 negative rho (up, down): 6.784E-04 5.305E-04 total cpu time spent up to now is 12143.1 secs total energy = -4875.93530776 Ry Harris-Foulkes estimate = -4875.93568984 Ry estimated scf accuracy < 0.02596742 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 1.0 negative rho (up, down): 6.804E-04 5.344E-04 total cpu time spent up to now is 12150.2 secs total energy = -4875.93540024 Ry Harris-Foulkes estimate = -4875.93562288 Ry estimated scf accuracy < 0.00832013 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 1.0 negative rho (up, down): 6.358E-04 4.957E-04 total cpu time spent up to now is 12157.3 secs total energy = -4875.93543001 Ry Harris-Foulkes estimate = -4875.93562224 Ry estimated scf accuracy < 0.00372922 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.0 negative rho (up, down): 6.315E-04 4.941E-04 total cpu time spent up to now is 12165.2 secs total energy = -4875.93545402 Ry Harris-Foulkes estimate = -4875.93563697 Ry estimated scf accuracy < 0.00329457 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 1.0 negative rho (up, down): 6.300E-04 4.933E-04 total cpu time spent up to now is 12172.4 secs total energy = -4875.93554359 Ry Harris-Foulkes estimate = -4875.93556467 Ry estimated scf accuracy < 0.00029525 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.98E-08, avg # of iterations = 1.0 negative rho (up, down): 6.278E-04 4.945E-04 total cpu time spent up to now is 12179.5 secs total energy = -4875.93555862 Ry Harris-Foulkes estimate = -4875.93556807 Ry estimated scf accuracy < 0.00022292 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.0 negative rho (up, down): 6.269E-04 4.943E-04 total cpu time spent up to now is 12187.4 secs total energy = -4875.93555825 Ry Harris-Foulkes estimate = -4875.93557693 Ry estimated scf accuracy < 0.00031925 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 1.0 negative rho (up, down): 6.261E-04 4.928E-04 total cpu time spent up to now is 12194.6 secs total energy = -4875.93556555 Ry Harris-Foulkes estimate = -4875.93557163 Ry estimated scf accuracy < 0.00006603 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.256E-04 4.939E-04 total cpu time spent up to now is 12201.7 secs total energy = -4875.93556741 Ry Harris-Foulkes estimate = -4875.93557365 Ry estimated scf accuracy < 0.00011638 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.935E-04 total cpu time spent up to now is 12208.8 secs total energy = -4875.93556919 Ry Harris-Foulkes estimate = -4875.93557302 Ry estimated scf accuracy < 0.00012002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.930E-04 total cpu time spent up to now is 12215.9 secs total energy = -4875.93556813 Ry Harris-Foulkes estimate = -4875.93557475 Ry estimated scf accuracy < 0.00070956 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.927E-04 total cpu time spent up to now is 12223.0 secs total energy = -4875.93557056 Ry Harris-Foulkes estimate = -4875.93557262 Ry estimated scf accuracy < 0.00007516 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.926E-04 total cpu time spent up to now is 12230.1 secs total energy = -4875.93557069 Ry Harris-Foulkes estimate = -4875.93557311 Ry estimated scf accuracy < 0.00008024 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.928E-04 total cpu time spent up to now is 12237.3 secs total energy = -4875.93557152 Ry Harris-Foulkes estimate = -4875.93557235 Ry estimated scf accuracy < 0.00001292 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.928E-04 total cpu time spent up to now is 12244.3 secs total energy = -4875.93557180 Ry Harris-Foulkes estimate = -4875.93557212 Ry estimated scf accuracy < 0.00000437 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.85E-10, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.929E-04 total cpu time spent up to now is 12251.4 secs total energy = -4875.93557183 Ry Harris-Foulkes estimate = -4875.93557214 Ry estimated scf accuracy < 0.00000436 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.83E-10, avg # of iterations = 2.0 negative rho (up, down): 6.240E-04 4.929E-04 total cpu time spent up to now is 12259.2 secs total energy = -4875.93557187 Ry Harris-Foulkes estimate = -4875.93557206 Ry estimated scf accuracy < 0.00000257 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.20E-10, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.928E-04 total cpu time spent up to now is 12266.4 secs total energy = -4875.93557194 Ry Harris-Foulkes estimate = -4875.93557201 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.927E-04 total cpu time spent up to now is 12273.6 secs total energy = -4875.93557195 Ry Harris-Foulkes estimate = -4875.93557202 Ry estimated scf accuracy < 0.00000104 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.927E-04 total cpu time spent up to now is 12280.9 secs total energy = -4875.93557197 Ry Harris-Foulkes estimate = -4875.93557198 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 1.1 negative rho (up, down): 6.240E-04 4.927E-04 total cpu time spent up to now is 12288.3 secs total energy = -4875.93557196 Ry Harris-Foulkes estimate = -4875.93557200 Ry estimated scf accuracy < 0.00000325 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.926E-04 total cpu time spent up to now is 12295.5 secs total energy = -4875.93557196 Ry Harris-Foulkes estimate = -4875.93557200 Ry estimated scf accuracy < 0.00000238 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.926E-04 total cpu time spent up to now is 12302.6 secs total energy = -4875.93557196 Ry Harris-Foulkes estimate = -4875.93557200 Ry estimated scf accuracy < 0.00000150 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.926E-04 total cpu time spent up to now is 12309.7 secs total energy = -4875.93557197 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.926E-04 total cpu time spent up to now is 12316.8 secs total energy = -4875.93557198 Ry Harris-Foulkes estimate = -4875.93557198 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.925E-04 total cpu time spent up to now is 12324.0 secs total energy = -4875.93557198 Ry Harris-Foulkes estimate = -4875.93557198 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 2.0 negative rho (up, down): 6.240E-04 4.925E-04 total cpu time spent up to now is 12331.8 secs total energy = -4875.93557198 Ry Harris-Foulkes estimate = -4875.93557198 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.59E-12, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.925E-04 total cpu time spent up to now is 12338.9 secs total energy = -4875.93557198 Ry Harris-Foulkes estimate = -4875.93557198 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-12, avg # of iterations = 1.3 negative rho (up, down): 6.240E-04 4.925E-04 total cpu time spent up to now is 12346.6 secs total energy = -4875.93557198 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-12, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.925E-04 total cpu time spent up to now is 12353.7 secs total energy = -4875.93557198 Ry Harris-Foulkes estimate = -4875.93557198 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.925E-04 total cpu time spent up to now is 12360.9 secs total energy = -4875.93557198 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.925E-04 total cpu time spent up to now is 12368.0 secs total energy = -4875.93557198 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.925E-04 total cpu time spent up to now is 12375.1 secs total energy = -4875.93557198 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.925E-04 total cpu time spent up to now is 12382.3 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.925E-04 total cpu time spent up to now is 12389.4 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12396.5 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 4.9E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12403.6 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.99E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12410.7 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12417.7 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12424.9 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 6.7E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12432.0 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 7.7E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12439.1 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12446.1 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12453.4 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12460.6 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 12467.8 secs total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.924E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7312 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6621 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6654 constr: 0.0000 atom: 5 charge: 7.6883 magn: 0.6264 constr: 0.0000 atom: 6 charge: 7.6881 magn: 0.6301 constr: 0.0000 atom: 7 charge: 7.6944 magn: 0.6192 constr: 0.0000 atom: 8 charge: 7.6941 magn: 0.6313 constr: 0.0000 atom: 9 charge: 7.6874 magn: 0.6431 constr: 0.0000 atom: 10 charge: 7.6856 magn: 0.6498 constr: 0.0000 atom: 11 charge: 7.6844 magn: 0.7128 constr: 0.0000 atom: 12 charge: 7.6639 magn: 0.5883 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7313 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6617 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6549 constr: 0.0000 atom: 17 charge: 7.6878 magn: 0.6284 constr: 0.0000 atom: 18 charge: 7.6882 magn: 0.6175 constr: 0.0000 atom: 19 charge: 7.6939 magn: 0.6185 constr: 0.0000 atom: 20 charge: 7.6940 magn: 0.6332 constr: 0.0000 atom: 21 charge: 7.6876 magn: 0.6522 constr: 0.0000 atom: 22 charge: 7.6899 magn: 0.6469 constr: 0.0000 atom: 23 charge: 7.6680 magn: 0.7016 constr: 0.0000 atom: 24 charge: 7.6729 magn: 0.7027 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7325 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7311 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6619 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6560 constr: 0.0000 atom: 29 charge: 7.6882 magn: 0.6180 constr: 0.0000 atom: 30 charge: 7.6879 magn: 0.6320 constr: 0.0000 atom: 31 charge: 7.6945 magn: 0.6194 constr: 0.0000 atom: 32 charge: 7.6931 magn: 0.6342 constr: 0.0000 atom: 33 charge: 7.6905 magn: 0.6464 constr: 0.0000 atom: 34 charge: 7.6890 magn: 0.6395 constr: 0.0000 atom: 35 charge: 7.6754 magn: 0.7119 constr: 0.0000 atom: 36 charge: 7.6669 magn: 0.6842 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7333 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7320 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6611 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6536 constr: 0.0000 atom: 41 charge: 7.6880 magn: 0.6199 constr: 0.0000 atom: 42 charge: 7.6879 magn: 0.6193 constr: 0.0000 atom: 43 charge: 7.6942 magn: 0.6176 constr: 0.0000 atom: 44 charge: 7.6936 magn: 0.6324 constr: 0.0000 atom: 45 charge: 7.6896 magn: 0.6447 constr: 0.0000 atom: 46 charge: 7.6909 magn: 0.6460 constr: 0.0000 atom: 47 charge: 7.6797 magn: 0.7098 constr: 0.0000 atom: 48 charge: 7.6800 magn: 0.7180 constr: 0.0000 atom: 49 charge: 0.8447 magn: 0.0031 constr: 0.0000 atom: 50 charge: 0.5723 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.1221 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5370 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0899 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.4510 magn: -0.0005 constr: 0.0000 total cpu time spent up to now is 12474.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5726 -13.5037 -7.3154 -7.0034 -6.6743 -5.9484 -5.6640 -4.3602 -3.8533 -3.8404 -3.8384 -3.8319 -3.1689 -3.0743 -3.0737 -3.0664 -2.9777 -2.7391 -2.5871 -2.5809 -2.5716 -2.5710 -2.3947 -2.3689 -2.3666 -2.3111 -2.3108 -2.2903 -2.2515 -2.2513 -2.1672 -2.1653 -2.1634 -2.0929 -1.9155 -1.9059 -1.9004 -1.8674 -1.8670 -1.6892 -1.6294 -1.6243 -1.6239 -1.5598 -1.5174 -1.5165 -1.5129 -1.4927 -1.4897 -1.4814 -1.3699 -1.3696 -1.3640 -1.3582 -1.3450 -1.3320 -1.1657 -1.0807 -1.0786 -1.0758 -1.0706 -1.0655 -1.0638 -1.0594 -1.0556 -0.9367 -0.9286 -0.9263 -0.9239 -0.9228 -0.9210 -0.9056 -0.9052 -0.9003 -0.8939 -0.8469 -0.8451 -0.8434 -0.8379 -0.8174 -0.8165 -0.8159 -0.7936 -0.7139 -0.7137 -0.7125 -0.7098 -0.6369 -0.6124 -0.5446 -0.5415 -0.5392 -0.5144 -0.4854 -0.4850 -0.4792 -0.4720 -0.3491 -0.3445 -0.3422 -0.3383 -0.3154 -0.2928 -0.2885 -0.2716 -0.2579 -0.2026 -0.1909 -0.1882 -0.1873 -0.1822 -0.1807 -0.1734 -0.1696 -0.1346 -0.1240 -0.1188 -0.1115 -0.0867 -0.0745 -0.0603 -0.0570 -0.0555 0.0289 0.0364 0.0412 0.0447 0.0533 0.0574 0.0801 0.0939 0.1918 0.1934 0.1994 0.2185 0.2337 0.2339 0.3854 0.3933 0.3961 0.4167 0.4303 0.4845 0.4981 0.4987 0.4988 0.4989 0.5052 0.5096 0.5503 0.5555 0.5626 0.5730 0.5796 0.5865 0.5871 0.6029 0.6077 0.6646 0.6663 0.6941 0.7156 0.7186 0.7235 0.7549 0.7748 0.7774 0.7796 0.7883 0.8076 0.8141 0.8145 0.8155 0.8188 0.8430 0.8477 0.8764 0.8809 0.8927 0.9036 0.9066 0.9081 0.9187 0.9207 0.9697 0.9884 0.9910 0.9926 1.0043 1.0179 1.0202 1.0287 1.0438 1.0717 1.0736 1.0744 1.0810 1.1344 1.1683 1.1822 1.1902 1.2222 1.2260 1.2423 1.2432 1.2483 1.2490 1.2519 1.2531 1.2551 1.2623 1.3477 1.4008 1.4069 1.4092 1.4226 1.4424 1.4450 1.4475 1.4741 1.5118 1.5199 1.5573 1.5586 1.5865 1.5932 1.5941 1.5958 1.6047 1.6093 1.6107 1.6478 1.6479 1.6729 1.6806 1.6845 1.7396 1.7436 1.7474 1.7612 1.7627 1.7651 1.7703 1.7738 1.7799 1.7821 1.7967 1.8718 1.8722 1.8730 1.8747 1.8892 1.8902 1.8950 1.8966 1.9147 1.9188 1.9822 2.1540 2.1551 2.4940 2.5011 2.5042 2.5325 2.5473 2.5575 2.5689 2.6681 3.1213 3.1296 3.1356 3.1443 3.2357 3.2747 3.2880 3.3079 3.3111 3.6284 3.6372 3.6460 3.8537 4.3163 5.1390 5.1656 5.1869 5.2198 5.2633 5.2779 5.5309 6.0883 6.4518 6.5594 6.7140 6.7355 6.7495 6.8587 6.8859 6.8860 6.9169 7.0796 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5726 -13.5038 -7.3173 -6.9975 -6.3274 -5.9182 -5.3600 -5.2974 -4.4144 -4.0578 -3.5948 -3.5872 -3.2419 -3.0296 -2.9653 -2.9550 -2.9372 -2.8043 -2.6936 -2.6858 -2.6472 -2.6063 -2.4017 -2.3865 -2.3507 -2.2610 -2.2303 -2.1886 -2.1817 -2.0656 -2.0513 -2.0438 -2.0276 -1.9912 -1.8480 -1.8013 -1.7893 -1.7636 -1.7550 -1.7208 -1.7058 -1.6980 -1.6882 -1.5933 -1.5630 -1.4994 -1.4758 -1.4718 -1.4631 -1.4582 -1.4483 -1.4352 -1.4081 -1.3647 -1.3632 -1.3510 -1.3258 -1.3166 -1.2831 -1.2700 -1.2674 -1.2545 -1.2001 -1.1887 -1.1765 -1.1006 -1.0206 -1.0160 -0.9447 -0.9398 -0.8995 -0.8946 -0.8903 -0.8879 -0.8791 -0.8765 -0.8736 -0.8619 -0.8198 -0.7119 -0.7074 -0.6612 -0.6566 -0.6273 -0.6070 -0.5969 -0.5833 -0.5623 -0.5197 -0.5055 -0.4867 -0.4855 -0.4839 -0.4749 -0.4583 -0.4467 -0.4295 -0.4174 -0.3746 -0.3469 -0.3412 -0.2715 -0.2382 -0.2356 -0.2116 -0.2103 -0.2018 -0.1934 -0.1844 -0.1784 -0.1700 -0.1608 -0.1251 -0.1103 -0.0900 -0.0669 -0.0613 -0.0377 -0.0333 -0.0081 0.0116 0.0230 0.0281 0.0323 0.0342 0.0400 0.0730 0.0851 0.1348 0.1450 0.1567 0.1607 0.1699 0.1823 0.1926 0.1958 0.2230 0.2281 0.2416 0.3342 0.3427 0.3634 0.3703 0.3841 0.3896 0.3980 0.4029 0.4070 0.4120 0.4337 0.4427 0.4455 0.4761 0.4790 0.5445 0.5987 0.6035 0.6171 0.6293 0.6350 0.6439 0.6470 0.6549 0.6564 0.6600 0.6676 0.6830 0.7084 0.7912 0.8009 0.8076 0.8094 0.8510 0.8552 0.8637 0.8696 0.9265 0.9312 0.9327 0.9496 0.9644 0.9818 1.0096 1.0262 1.0304 1.0541 1.0563 1.0665 1.1191 1.1328 1.1522 1.1599 1.1642 1.1771 1.1903 1.1917 1.2027 1.2151 1.2209 1.2302 1.2445 1.2595 1.2828 1.2901 1.2924 1.2984 1.3039 1.3139 1.3255 1.3828 1.3906 1.4017 1.4067 1.4149 1.4180 1.4213 1.4293 1.4574 1.4761 1.4778 1.5049 1.5081 1.5128 1.5157 1.5547 1.5759 1.5798 1.5854 1.5868 1.5923 1.6072 1.6107 1.6158 1.6250 1.6338 1.6373 1.6515 1.6684 1.6727 1.6900 1.6922 1.6998 1.7032 1.7059 1.7078 1.7329 1.7334 1.7714 1.7755 1.7798 1.7824 1.7924 1.8133 1.8755 1.8921 1.8995 1.9290 1.9345 1.9938 2.1692 2.1743 2.2152 2.2220 2.3731 2.3763 2.4201 2.4562 2.4620 2.6490 2.8539 3.4042 3.4551 3.6147 3.6378 3.6565 3.7611 3.9601 4.0955 4.6286 4.7058 4.9673 4.9750 4.9878 5.0287 5.2213 5.2676 5.4008 5.6024 5.7601 6.0636 6.2752 6.4363 6.5571 6.7939 6.8503 6.9228 6.9754 7.0407 7.2180 7.2520 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5724 -13.5047 -7.3177 -6.9968 -6.0026 -5.8746 -5.0476 -4.9932 -4.9862 -4.1663 -4.1516 -4.1197 -3.7911 -3.4774 -3.1515 -3.0698 -2.8167 -2.6662 -2.4816 -2.4319 -2.4169 -2.1898 -2.1660 -2.1633 -2.1541 -2.1039 -2.0727 -2.0470 -2.0236 -2.0143 -1.9862 -1.9726 -1.9329 -1.8931 -1.7670 -1.7612 -1.7444 -1.7365 -1.6975 -1.6972 -1.6846 -1.6233 -1.6088 -1.6038 -1.5904 -1.5859 -1.5692 -1.5562 -1.5231 -1.5192 -1.5029 -1.4949 -1.4620 -1.4542 -1.4530 -1.4458 -1.4092 -1.3882 -1.3811 -1.3529 -1.3018 -1.3003 -1.1623 -1.1598 -1.1425 -1.1304 -1.1024 -1.0407 -1.0345 -0.9999 -0.9842 -0.9790 -0.9366 -0.9170 -0.9117 -0.8827 -0.8496 -0.8420 -0.7230 -0.7037 -0.6945 -0.6909 -0.6875 -0.6844 -0.6680 -0.6171 -0.6053 -0.5923 -0.5914 -0.5808 -0.5253 -0.5030 -0.4960 -0.4957 -0.3946 -0.3696 -0.3678 -0.3125 -0.2911 -0.2891 -0.2658 -0.2385 -0.2320 -0.2197 -0.1985 -0.1954 -0.1863 -0.1752 -0.1571 -0.1328 -0.1299 -0.1249 -0.1198 -0.1169 -0.0391 -0.0315 -0.0229 -0.0091 -0.0001 0.0116 0.0184 0.0262 0.0346 0.0456 0.0553 0.0787 0.0803 0.0921 0.0990 0.1133 0.1463 0.1534 0.1584 0.1671 0.1785 0.1959 0.2108 0.2162 0.2273 0.2402 0.2931 0.3373 0.3456 0.3481 0.3708 0.3829 0.3845 0.4221 0.4338 0.4419 0.4497 0.4547 0.4555 0.4579 0.4599 0.4882 0.4949 0.5500 0.5952 0.6096 0.6490 0.6599 0.6619 0.6736 0.6821 0.6953 0.6992 0.7017 0.7100 0.7143 0.7172 0.7520 0.7811 0.8040 0.8160 0.8294 0.8650 0.8753 0.8790 0.8803 0.8883 0.9601 0.9674 0.9697 0.9757 0.9926 1.0209 1.0473 1.0558 1.0615 1.1013 1.1083 1.1105 1.1172 1.1219 1.1265 1.1308 1.1334 1.1598 1.1752 1.1789 1.2222 1.2289 1.2844 1.2863 1.2954 1.2986 1.3042 1.3092 1.3382 1.3510 1.3596 1.3615 1.3631 1.3797 1.3919 1.4031 1.4127 1.4262 1.4301 1.4674 1.4939 1.5184 1.5304 1.5445 1.5482 1.5938 1.6153 1.6186 1.6347 1.6440 1.6511 1.6535 1.6569 1.6756 1.6837 1.6844 1.6905 1.6962 1.7058 1.7184 1.7435 1.7524 1.7591 1.7650 1.7706 1.7737 1.7750 1.7836 1.7930 1.7952 1.7988 1.8051 1.8087 1.8132 1.8409 1.8771 1.8856 1.8886 1.9575 2.3707 2.4457 2.4776 2.4802 2.6148 2.9528 3.1474 3.1718 3.5825 3.5883 3.8044 3.9079 3.9277 3.9467 4.1781 4.2140 4.2803 4.3115 4.3221 4.4546 4.4584 4.5631 5.3636 5.4292 5.5218 5.5344 5.5482 5.5931 5.6821 5.9440 5.9479 6.0629 6.1910 6.4392 6.4656 6.5629 6.6699 6.7724 6.8277 6.8475 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5725 -13.5048 -7.3158 -6.9994 -6.3261 -5.9017 -5.3625 -5.3011 -4.4203 -4.0624 -3.5906 -3.5874 -3.2599 -3.0062 -2.9655 -2.9517 -2.9372 -2.8144 -2.6929 -2.6857 -2.6495 -2.5936 -2.4015 -2.3874 -2.3470 -2.2608 -2.2381 -2.1912 -2.1831 -2.0659 -2.0524 -2.0439 -2.0275 -1.9843 -1.8444 -1.8020 -1.7892 -1.7637 -1.7552 -1.7207 -1.7111 -1.6991 -1.6892 -1.5924 -1.5670 -1.5007 -1.4758 -1.4723 -1.4632 -1.4573 -1.4465 -1.4356 -1.4080 -1.3650 -1.3629 -1.3524 -1.3263 -1.3154 -1.2819 -1.2722 -1.2673 -1.2558 -1.2022 -1.1886 -1.1767 -1.1007 -1.0208 -1.0154 -0.9457 -0.9411 -0.8997 -0.8947 -0.8897 -0.8875 -0.8801 -0.8759 -0.8736 -0.8624 -0.8194 -0.7128 -0.7096 -0.6610 -0.6559 -0.6272 -0.6069 -0.5939 -0.5829 -0.5518 -0.5167 -0.5117 -0.4865 -0.4858 -0.4813 -0.4729 -0.4575 -0.4504 -0.4290 -0.4208 -0.3743 -0.3456 -0.3410 -0.2718 -0.2389 -0.2371 -0.2126 -0.2098 -0.2044 -0.1935 -0.1822 -0.1773 -0.1710 -0.1636 -0.1233 -0.1136 -0.0877 -0.0672 -0.0598 -0.0375 -0.0336 -0.0060 0.0095 0.0226 0.0288 0.0323 0.0347 0.0375 0.0750 0.0817 0.1328 0.1459 0.1562 0.1607 0.1724 0.1828 0.1924 0.1957 0.2243 0.2292 0.2412 0.3337 0.3414 0.3642 0.3695 0.3850 0.3896 0.3978 0.4002 0.4077 0.4115 0.4311 0.4434 0.4456 0.4783 0.4816 0.5414 0.5992 0.6105 0.6177 0.6295 0.6323 0.6435 0.6490 0.6559 0.6566 0.6600 0.6659 0.6837 0.7042 0.7909 0.8015 0.8064 0.8079 0.8496 0.8539 0.8608 0.8781 0.9236 0.9309 0.9343 0.9496 0.9655 0.9815 1.0104 1.0285 1.0313 1.0481 1.0598 1.0667 1.1182 1.1324 1.1513 1.1611 1.1646 1.1761 1.1903 1.1944 1.2034 1.2145 1.2211 1.2299 1.2385 1.2594 1.2817 1.2901 1.2926 1.2979 1.3037 1.3128 1.3256 1.3815 1.3898 1.3986 1.4064 1.4147 1.4186 1.4212 1.4288 1.4544 1.4781 1.4827 1.5056 1.5076 1.5131 1.5157 1.5543 1.5772 1.5795 1.5852 1.5871 1.5932 1.6058 1.6086 1.6164 1.6254 1.6344 1.6382 1.6505 1.6669 1.6736 1.6890 1.6910 1.6986 1.7026 1.7057 1.7079 1.7303 1.7334 1.7712 1.7766 1.7799 1.7827 1.7942 1.8148 1.8729 1.8934 1.9004 1.9290 1.9370 1.9941 2.1685 2.1763 2.2154 2.2213 2.3694 2.3806 2.4111 2.4567 2.4681 2.6449 2.8557 3.4152 3.4404 3.6188 3.6288 3.6532 3.7489 3.9489 4.0944 4.6434 4.6897 4.9713 4.9742 4.9843 5.0242 5.1540 5.2935 5.3958 5.5976 5.7662 6.0631 6.2259 6.4179 6.5519 6.7926 6.8865 6.9223 6.9674 7.0882 7.2298 7.2539 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5724 -13.5047 -7.3175 -6.9968 -5.9998 -5.8780 -5.0505 -4.9922 -4.9849 -4.1633 -4.1493 -4.1211 -3.7956 -3.4811 -3.1374 -3.0678 -2.8378 -2.6613 -2.4797 -2.4315 -2.4143 -2.1892 -2.1657 -2.1638 -2.1546 -2.1015 -2.0715 -2.0510 -2.0231 -2.0144 -1.9858 -1.9712 -1.9330 -1.8932 -1.7669 -1.7609 -1.7453 -1.7354 -1.6981 -1.6965 -1.6847 -1.6241 -1.6078 -1.6010 -1.5903 -1.5857 -1.5730 -1.5560 -1.5215 -1.5184 -1.5030 -1.4983 -1.4623 -1.4542 -1.4530 -1.4458 -1.4081 -1.3885 -1.3826 -1.3529 -1.3021 -1.3001 -1.1625 -1.1598 -1.1427 -1.1287 -1.1024 -1.0407 -1.0340 -1.0007 -0.9842 -0.9814 -0.9319 -0.9150 -0.9125 -0.8828 -0.8499 -0.8436 -0.7209 -0.7101 -0.6925 -0.6905 -0.6893 -0.6849 -0.6691 -0.6187 -0.6061 -0.5944 -0.5902 -0.5809 -0.5225 -0.4986 -0.4960 -0.4929 -0.3997 -0.3691 -0.3682 -0.3121 -0.2935 -0.2869 -0.2664 -0.2397 -0.2293 -0.2183 -0.1997 -0.1951 -0.1867 -0.1752 -0.1578 -0.1341 -0.1273 -0.1247 -0.1195 -0.1168 -0.0357 -0.0283 -0.0266 -0.0114 -0.0063 0.0175 0.0231 0.0238 0.0352 0.0479 0.0549 0.0773 0.0816 0.0892 0.0974 0.1125 0.1463 0.1534 0.1580 0.1669 0.1816 0.1971 0.2107 0.2165 0.2273 0.2411 0.2925 0.3391 0.3428 0.3482 0.3699 0.3825 0.3851 0.4211 0.4378 0.4432 0.4496 0.4545 0.4559 0.4579 0.4617 0.4859 0.4917 0.5465 0.5925 0.6105 0.6452 0.6599 0.6611 0.6738 0.6861 0.6940 0.6995 0.7042 0.7125 0.7135 0.7202 0.7533 0.7813 0.8019 0.8128 0.8317 0.8673 0.8747 0.8774 0.8796 0.8903 0.9585 0.9680 0.9708 0.9795 0.9872 1.0191 1.0477 1.0553 1.0620 1.0981 1.1068 1.1104 1.1181 1.1215 1.1269 1.1304 1.1345 1.1593 1.1730 1.1788 1.2227 1.2290 1.2858 1.2869 1.2969 1.3010 1.3052 1.3111 1.3389 1.3566 1.3597 1.3627 1.3645 1.3744 1.3922 1.4016 1.4118 1.4201 1.4290 1.4670 1.4922 1.5188 1.5309 1.5461 1.5499 1.5944 1.6152 1.6176 1.6308 1.6440 1.6511 1.6540 1.6573 1.6773 1.6830 1.6852 1.6903 1.6962 1.7060 1.7180 1.7430 1.7525 1.7594 1.7658 1.7708 1.7737 1.7749 1.7837 1.7923 1.7959 1.7981 1.8056 1.8086 1.8140 1.8403 1.8776 1.8859 1.8874 1.9542 2.3723 2.4469 2.4756 2.4809 2.6148 2.9437 3.1487 3.1693 3.5847 3.5872 3.8124 3.9098 3.9290 3.9711 4.1809 4.2054 4.2847 4.3108 4.3279 4.4515 4.4581 4.5174 5.3866 5.4540 5.5218 5.5337 5.5487 5.5802 5.7399 5.9352 5.9472 6.0341 6.1677 6.4332 6.4702 6.4992 6.6880 6.7980 6.8336 6.8628 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5640 -13.5012 -7.3135 -6.9996 -6.7229 -5.9596 -5.7026 -4.3925 -3.8592 -3.8492 -3.8472 -3.8408 -3.1331 -3.0531 -3.0526 -3.0454 -2.9274 -2.6277 -2.2505 -2.2486 -2.2273 -2.2260 -2.1158 -2.0630 -2.0623 -2.0548 -2.0525 -2.0512 -2.0251 -2.0171 -2.0148 -1.9832 -1.9823 -1.9482 -1.5282 -1.5034 -1.3873 -1.3608 -1.3229 -1.3223 -1.3112 -1.2890 -1.2889 -1.2004 -1.1997 -1.1972 -1.1482 -1.0058 -1.0050 -1.0010 -0.9982 -0.9809 -0.9259 -0.9247 -0.9144 -0.8440 -0.6917 -0.6844 -0.6836 -0.6738 -0.5700 -0.5215 -0.4923 -0.4873 -0.4858 -0.4814 -0.3887 -0.3863 -0.3797 -0.3779 -0.3755 -0.3702 -0.3675 -0.3632 -0.3608 -0.3563 -0.3040 -0.3006 -0.2926 -0.2608 -0.2360 -0.2352 -0.2345 -0.2277 -0.1619 -0.1617 -0.1615 -0.1604 -0.0401 -0.0359 -0.0334 -0.0201 -0.0078 -0.0042 -0.0023 0.0036 0.0048 0.1721 0.1740 0.2040 0.2051 0.2521 0.2687 0.2745 0.2815 0.3358 0.3438 0.3603 0.3655 0.3865 0.3898 0.3923 0.3936 0.4009 0.4666 0.4772 0.4790 0.4846 0.5022 0.5067 0.5832 0.5985 0.6074 0.6104 0.6121 0.6153 0.6163 0.6758 0.6778 0.6899 0.7038 0.8032 0.8125 0.8187 0.8305 0.8313 0.8405 0.8466 0.8556 0.9430 0.9432 1.0325 1.0852 1.1495 1.1619 1.1716 1.1811 1.1855 1.1953 1.2066 1.2135 1.2141 1.2142 1.2151 1.2469 1.2492 1.2561 1.2743 1.2745 1.2928 1.2956 1.3041 1.3417 1.3724 1.3768 1.3787 1.3798 1.3859 1.3879 1.4140 1.4462 1.4518 1.4677 1.4885 1.4917 1.4999 1.5171 1.5216 1.5218 1.5269 1.5589 1.5732 1.5752 1.5800 1.6168 1.6190 1.6199 1.6223 1.6353 1.6524 1.6635 1.6699 1.6766 1.7051 1.7205 1.7211 1.7221 1.7389 1.7803 1.7855 1.8277 1.8309 1.8403 1.8505 1.8638 1.9223 1.9498 1.9586 1.9760 1.9822 1.9844 1.9862 1.9918 1.9937 1.9991 2.0032 2.0199 2.0673 2.0691 2.0727 2.1240 2.1574 2.1922 2.2686 2.3165 2.3191 2.3422 2.3675 2.3684 2.3697 2.3808 2.3869 2.3905 2.3938 2.3988 2.4030 2.4079 2.4224 2.4234 2.4483 2.4485 2.5001 2.5217 2.5255 2.5268 2.5300 2.5324 2.5436 2.6137 2.6396 2.6530 2.6549 2.6717 2.6744 2.6809 2.6831 2.6844 2.6891 2.8197 2.8524 2.8592 2.8898 2.9630 2.9908 3.0637 3.0767 3.0794 3.1106 3.3173 3.5330 3.5465 3.5498 3.6129 3.7724 3.7762 3.7784 3.7917 4.0582 4.0669 4.0762 4.2191 4.3377 5.1681 5.1955 5.2406 5.4433 5.4888 5.5182 5.7474 6.0823 6.5227 6.5828 6.8010 6.8275 6.8414 6.9553 7.0527 7.0834 7.0835 7.1067 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5640 -13.5013 -7.3154 -6.9922 -6.3763 -5.9220 -5.4049 -5.3409 -4.4476 -4.0837 -3.5864 -3.5799 -3.2321 -2.9601 -2.8810 -2.8738 -2.8690 -2.7147 -2.5660 -2.4789 -2.4753 -2.4285 -2.0834 -2.0778 -2.0528 -2.0383 -2.0015 -1.9064 -1.8675 -1.8236 -1.8076 -1.7961 -1.6591 -1.6392 -1.4842 -1.3743 -1.3596 -1.3551 -1.3456 -1.3259 -1.2515 -1.2131 -1.2064 -1.2031 -1.1869 -1.1783 -1.1306 -1.0109 -0.9989 -0.9531 -0.9472 -0.9356 -0.9098 -0.9074 -0.9051 -0.9004 -0.8902 -0.8418 -0.8386 -0.8141 -0.8046 -0.7971 -0.7319 -0.6293 -0.6064 -0.5595 -0.5108 -0.4862 -0.4813 -0.4692 -0.4490 -0.4196 -0.4149 -0.3882 -0.3776 -0.3682 -0.3630 -0.3573 -0.3284 -0.2573 -0.1433 -0.1217 -0.1204 -0.0958 -0.0858 -0.0830 -0.0622 -0.0477 -0.0059 0.0006 0.0056 0.0235 0.0408 0.0433 0.0497 0.0508 0.1344 0.1383 0.1683 0.1899 0.2974 0.3077 0.3213 0.3246 0.3306 0.3367 0.3554 0.3576 0.3785 0.3854 0.3928 0.3967 0.4356 0.4577 0.4733 0.5011 0.5039 0.5063 0.5571 0.5661 0.5950 0.5993 0.6048 0.6069 0.6403 0.6564 0.6616 0.6795 0.6833 0.7065 0.7812 0.8052 0.8087 0.8277 0.8348 0.8435 0.8490 0.8830 0.9492 0.9515 0.9539 0.9955 0.9997 1.0071 1.0110 1.0202 1.0409 1.0443 1.0547 1.0606 1.0678 1.0975 1.1102 1.1179 1.1338 1.2002 1.2043 1.2162 1.2228 1.2281 1.2410 1.2713 1.2736 1.2804 1.2882 1.2980 1.3654 1.3701 1.3791 1.3985 1.4126 1.4184 1.4337 1.4414 1.4728 1.4875 1.5145 1.5549 1.5700 1.5743 1.5790 1.5925 1.6157 1.6589 1.6719 1.6735 1.6905 1.6970 1.7099 1.7365 1.7400 1.7679 1.7906 1.8202 1.8240 1.8545 1.8654 1.8665 1.8760 1.9014 1.9232 1.9268 1.9379 1.9653 1.9676 1.9909 1.9937 2.0132 2.0332 2.0406 2.0545 2.0584 2.0630 2.0698 2.0737 2.0772 2.0859 2.1161 2.1565 2.1663 2.2084 2.2110 2.2184 2.2228 2.2326 2.2544 2.2596 2.2652 2.2712 2.2831 2.2887 2.2908 2.3030 2.3099 2.3220 2.3416 2.3742 2.3806 2.3917 2.4133 2.4272 2.4365 2.4391 2.4480 2.4496 2.4559 2.4670 2.4914 2.4969 2.5295 2.5344 2.5399 2.5560 2.6077 2.6571 2.6794 2.6855 2.7248 2.7785 2.7830 2.7967 2.8079 2.8131 2.9114 2.9227 2.9243 2.9803 3.0207 3.1484 3.3187 3.6761 3.7367 3.8258 4.0010 4.0066 4.0316 4.2339 4.4639 4.8434 4.9351 5.0768 5.2247 5.3047 5.3169 5.3960 5.4718 5.5613 5.7631 5.9418 6.1795 6.3202 6.4462 6.7485 6.8691 6.9102 7.0111 7.0627 7.1433 7.3586 7.4152 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5638 -13.5022 -7.3157 -6.9914 -6.0430 -5.8830 -5.0885 -5.0312 -5.0244 -4.1829 -4.1689 -4.1299 -3.8028 -3.4263 -3.0990 -3.0194 -2.6866 -2.5085 -2.3511 -2.2626 -2.2474 -1.8535 -1.8507 -1.8423 -1.8377 -1.8158 -1.7796 -1.7649 -1.7526 -1.7257 -1.7158 -1.6762 -1.6297 -1.5993 -1.3597 -1.3561 -1.3435 -1.3296 -1.3139 -1.3109 -1.2365 -1.2248 -1.1871 -1.1625 -1.1601 -1.1376 -1.1286 -1.1047 -1.0995 -1.0926 -1.0838 -1.0526 -0.9756 -0.9745 -0.9547 -0.9326 -0.9097 -0.9047 -0.8983 -0.8209 -0.7773 -0.7750 -0.7720 -0.7242 -0.7212 -0.6931 -0.6348 -0.5886 -0.5819 -0.5581 -0.4614 -0.4569 -0.4371 -0.4146 -0.4093 -0.3669 -0.3638 -0.3592 -0.3069 -0.2842 -0.2600 -0.2164 -0.2126 -0.2036 -0.1543 -0.1419 -0.0609 -0.0585 -0.0100 -0.0088 0.0274 0.0284 0.0802 0.0805 0.1511 0.1929 0.2176 0.2216 0.2341 0.2451 0.2629 0.2653 0.2828 0.2844 0.3133 0.3633 0.3788 0.3812 0.3855 0.4044 0.4063 0.4087 0.4150 0.4229 0.4578 0.4736 0.5205 0.5987 0.6079 0.6102 0.6235 0.6269 0.6605 0.6715 0.6761 0.6925 0.7001 0.7027 0.7219 0.7279 0.7847 0.7914 0.8171 0.8207 0.8282 0.8424 0.8515 0.8533 0.8564 0.8725 0.8966 0.9541 0.9773 0.9819 0.9872 0.9955 1.0030 1.0124 1.0225 1.0253 1.0345 1.0580 1.0668 1.0825 1.1155 1.1193 1.1223 1.1423 1.2323 1.2441 1.2789 1.2808 1.2952 1.3081 1.3214 1.3254 1.3273 1.3348 1.3511 1.3742 1.3759 1.4261 1.4359 1.4495 1.4507 1.4641 1.4901 1.5159 1.5206 1.5226 1.5273 1.5816 1.5885 1.5925 1.6011 1.6080 1.6213 1.6935 1.7312 1.7352 1.7384 1.7406 1.7555 1.7773 1.7829 1.7878 1.8000 1.8062 1.8109 1.8301 1.8347 1.8763 1.9042 1.9210 1.9239 1.9546 1.9581 1.9658 1.9978 2.0161 2.0204 2.0228 2.0314 2.0359 2.0586 2.0607 2.0707 2.0809 2.1006 2.1077 2.1280 2.1641 2.1679 2.1862 2.2406 2.2533 2.2709 2.2972 2.3179 2.3433 2.3482 2.3576 2.3666 2.3738 2.3837 2.3979 2.3995 2.4012 2.4063 2.4165 2.4389 2.4838 2.4894 2.4975 2.5061 2.5177 2.5240 2.5269 2.5362 2.5432 2.5465 2.5607 2.5673 2.5803 2.5837 2.6070 2.6107 2.6534 2.6618 2.6788 2.8908 2.9049 3.0161 3.0178 3.0427 3.3251 3.5888 3.6135 4.0348 4.0458 4.0961 4.2272 4.3036 4.3215 4.4867 4.5284 4.5414 4.5526 4.5645 4.7158 4.7251 4.7753 5.4717 5.5656 5.7246 5.7641 5.7829 5.7941 5.8755 6.1425 6.2146 6.2176 6.2900 6.5893 6.6655 6.6774 6.7380 6.8126 7.0113 7.0339 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5639 -13.5022 -7.3138 -6.9943 -6.3751 -5.9042 -5.4074 -5.3451 -4.4537 -4.0886 -3.5821 -3.5801 -3.2501 -2.9336 -2.8814 -2.8724 -2.8689 -2.7289 -2.5603 -2.4777 -2.4750 -2.4223 -2.0832 -2.0782 -2.0528 -2.0390 -2.0133 -1.9063 -1.8655 -1.8251 -1.8027 -1.7934 -1.6591 -1.6400 -1.4812 -1.3741 -1.3636 -1.3560 -1.3456 -1.3301 -1.2517 -1.2133 -1.2067 -1.2048 -1.1862 -1.1774 -1.1315 -1.0106 -1.0005 -0.9539 -0.9476 -0.9340 -0.9102 -0.9075 -0.9054 -0.8995 -0.8894 -0.8391 -0.8383 -0.8161 -0.8039 -0.8000 -0.7350 -0.6295 -0.6067 -0.5542 -0.5107 -0.4873 -0.4809 -0.4680 -0.4540 -0.4180 -0.4160 -0.3902 -0.3727 -0.3683 -0.3630 -0.3570 -0.3283 -0.2568 -0.1429 -0.1227 -0.1195 -0.0954 -0.0858 -0.0830 -0.0626 -0.0478 -0.0063 -0.0002 0.0056 0.0235 0.0428 0.0434 0.0478 0.0519 0.1352 0.1366 0.1673 0.1910 0.2970 0.3078 0.3202 0.3248 0.3311 0.3372 0.3533 0.3582 0.3822 0.3846 0.3923 0.3942 0.4372 0.4570 0.4774 0.5018 0.5036 0.5064 0.5555 0.5651 0.5956 0.5978 0.6045 0.6080 0.6402 0.6552 0.6637 0.6783 0.6821 0.7039 0.7815 0.8052 0.8081 0.8276 0.8385 0.8436 0.8485 0.8830 0.9480 0.9529 0.9534 0.9853 0.9998 1.0089 1.0110 1.0211 1.0434 1.0454 1.0546 1.0577 1.0711 1.0937 1.1127 1.1222 1.1319 1.1980 1.2095 1.2185 1.2225 1.2275 1.2408 1.2711 1.2723 1.2756 1.2909 1.2983 1.3682 1.3708 1.3746 1.3981 1.4117 1.4183 1.4356 1.4447 1.4726 1.4867 1.5129 1.5551 1.5699 1.5745 1.5802 1.5919 1.6141 1.6532 1.6719 1.6744 1.6907 1.6984 1.7097 1.7363 1.7398 1.7685 1.7912 1.8204 1.8240 1.8485 1.8650 1.8667 1.8769 1.9007 1.9240 1.9256 1.9378 1.9642 1.9696 1.9882 1.9937 2.0096 2.0330 2.0391 2.0544 2.0574 2.0611 2.0690 2.0747 2.0780 2.0903 2.1171 2.1561 2.1681 2.2082 2.2112 2.2194 2.2222 2.2331 2.2535 2.2590 2.2640 2.2722 2.2792 2.2911 2.2949 2.3005 2.3092 2.3225 2.3423 2.3734 2.3816 2.3879 2.4134 2.4263 2.4370 2.4387 2.4476 2.4500 2.4560 2.4669 2.4914 2.4991 2.5296 2.5345 2.5414 2.5557 2.6074 2.6555 2.6803 2.6868 2.7249 2.7782 2.7837 2.7967 2.8078 2.8122 2.9071 2.9217 2.9265 2.9795 3.0256 3.1434 3.3205 3.6851 3.7242 3.8262 3.9787 4.0039 4.0372 4.2203 4.4641 4.8582 4.9187 5.0762 5.2257 5.3013 5.3140 5.3292 5.4997 5.5727 5.7442 5.9379 6.1797 6.2987 6.4180 6.7439 6.8887 6.9116 6.9980 7.0884 7.2253 7.3457 7.4066 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5638 -13.5022 -7.3156 -6.9914 -6.0408 -5.8857 -5.0914 -5.0302 -5.0231 -4.1799 -4.1664 -4.1313 -3.8073 -3.4303 -3.0842 -3.0175 -2.7108 -2.5026 -2.3460 -2.2622 -2.2447 -1.8528 -1.8496 -1.8429 -1.8375 -1.8199 -1.7799 -1.7646 -1.7523 -1.7255 -1.7147 -1.6746 -1.6297 -1.5993 -1.3607 -1.3549 -1.3437 -1.3296 -1.3143 -1.3099 -1.2370 -1.2198 -1.1920 -1.1622 -1.1611 -1.1377 -1.1305 -1.1048 -1.0983 -1.0935 -1.0838 -1.0518 -0.9756 -0.9745 -0.9547 -0.9318 -0.9092 -0.9058 -0.8992 -0.8208 -0.7784 -0.7741 -0.7726 -0.7245 -0.7224 -0.6910 -0.6347 -0.5847 -0.5757 -0.5655 -0.4651 -0.4553 -0.4365 -0.4145 -0.4098 -0.3670 -0.3638 -0.3603 -0.3071 -0.2828 -0.2608 -0.2145 -0.2128 -0.2070 -0.1606 -0.1343 -0.0619 -0.0566 -0.0116 -0.0079 0.0269 0.0288 0.0798 0.0805 0.1504 0.1926 0.2154 0.2222 0.2347 0.2467 0.2625 0.2656 0.2825 0.2861 0.3130 0.3625 0.3784 0.3805 0.3844 0.4036 0.4073 0.4103 0.4168 0.4230 0.4608 0.4696 0.5216 0.5974 0.6074 0.6112 0.6166 0.6363 0.6585 0.6753 0.6790 0.6907 0.6989 0.6999 0.7212 0.7305 0.7860 0.7938 0.8154 0.8210 0.8300 0.8427 0.8516 0.8541 0.8564 0.8747 0.8903 0.9468 0.9767 0.9812 0.9889 0.9948 0.9994 1.0161 1.0239 1.0254 1.0344 1.0620 1.0738 1.0773 1.1152 1.1200 1.1231 1.1426 1.2292 1.2460 1.2756 1.2795 1.2922 1.3122 1.3218 1.3269 1.3280 1.3332 1.3544 1.3743 1.3761 1.4257 1.4290 1.4490 1.4509 1.4657 1.4916 1.5150 1.5202 1.5239 1.5272 1.5817 1.5900 1.5932 1.5969 1.6077 1.6178 1.6862 1.7315 1.7358 1.7374 1.7420 1.7529 1.7782 1.7844 1.7888 1.8024 1.8052 1.8124 1.8310 1.8358 1.8781 1.9044 1.9223 1.9246 1.9586 1.9638 1.9671 1.9971 2.0164 2.0193 2.0234 2.0295 2.0339 2.0459 2.0679 2.0709 2.0808 2.0983 2.1067 2.1276 2.1641 2.1690 2.1862 2.2424 2.2540 2.2709 2.2954 2.3186 2.3427 2.3503 2.3585 2.3684 2.3728 2.3841 2.3978 2.3997 2.4011 2.4050 2.4163 2.4385 2.4841 2.4894 2.4966 2.5063 2.5172 2.5238 2.5276 2.5361 2.5438 2.5469 2.5593 2.5688 2.5795 2.5844 2.6031 2.6105 2.6539 2.6617 2.6756 2.8922 2.9101 3.0159 3.0170 3.0390 3.3187 3.5902 3.6112 4.0367 4.0448 4.1042 4.2512 4.3081 4.3217 4.4867 4.5321 4.5379 4.5559 4.5582 4.7030 4.7243 4.7482 5.4797 5.5930 5.7465 5.7698 5.7784 5.7970 5.9069 6.1134 6.2128 6.2182 6.2705 6.5184 6.6653 6.6733 6.7424 6.8334 7.0242 7.0403 the Fermi energy is 2.3324 ev ! total energy = -4875.93557199 Ry Harris-Foulkes estimate = -4875.93557199 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70872.52026196 Ry hartree contribution = 35973.40930219 Ry xc contribution = -2022.15157839 Ry ewald contribution = 32047.64937074 Ry Dispersion Correction = -2.26102622 Ry smearing contrib. (-TS) = -0.06137835 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 49 iterations negative rho (up, down): 6.241E-04 4.924E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00001089 0.00035698 0.00790822 atom 2 type 1 force = -0.00042233 0.00000022 0.00783907 atom 3 type 1 force = -0.00013715 0.00007591 0.00600537 atom 4 type 1 force = -0.00001011 -0.00001393 0.00721107 atom 5 type 1 force = -0.00092657 0.00137530 -0.01584096 atom 6 type 1 force = -0.00152763 0.00059770 -0.01580004 atom 7 type 1 force = 0.00012488 -0.00006377 0.00105510 atom 8 type 1 force = 0.00055453 -0.00125163 0.00048293 atom 9 type 1 force = 0.00057881 -0.00063213 0.00007476 atom 10 type 1 force = 0.00042127 0.00101308 0.00001896 atom 11 type 1 force = 0.00055692 -0.00040991 -0.00142506 atom 12 type 1 force = 0.00021906 0.00006889 0.00043936 atom 13 type 1 force = -0.00001438 -0.00034192 0.00785171 atom 14 type 1 force = 0.00023113 0.00002967 0.00785944 atom 15 type 1 force = -0.00016411 -0.00005328 0.00611507 atom 16 type 1 force = -0.00001133 0.00011056 0.00619241 atom 17 type 1 force = -0.00126643 0.00050364 -0.01523272 atom 18 type 1 force = -0.00048227 0.00082061 -0.01525387 atom 19 type 1 force = -0.00059662 0.00016862 -0.00052851 atom 20 type 1 force = -0.00024110 0.00039345 -0.00045149 atom 21 type 1 force = 0.00180520 -0.00096487 -0.00025348 atom 22 type 1 force = 0.00072407 -0.00052204 -0.00009687 atom 23 type 1 force = -0.00033205 -0.00034535 -0.00011413 atom 24 type 1 force = -0.00065466 -0.00143898 0.00041498 atom 25 type 1 force = 0.00000042 -0.00026964 0.00789528 atom 26 type 1 force = 0.00033334 0.00001023 0.00785260 atom 27 type 1 force = 0.00003813 0.00007914 0.00617964 atom 28 type 1 force = -0.00002776 -0.00000168 0.00614716 atom 29 type 1 force = -0.00158588 0.00023270 -0.01528071 atom 30 type 1 force = -0.00109916 0.00095870 -0.01547936 atom 31 type 1 force = 0.00112284 0.00122262 -0.00095692 atom 32 type 1 force = 0.00109598 -0.00017698 0.00025157 atom 33 type 1 force = -0.00081272 0.00084022 0.00140351 atom 34 type 1 force = 0.00030718 -0.00065995 0.00043976 atom 35 type 1 force = 0.00090086 0.00049487 -0.00052187 atom 36 type 1 force = 0.00022687 0.00078974 0.00060786 atom 37 type 1 force = 0.00000212 0.00025689 0.00779383 atom 38 type 1 force = -0.00026327 0.00004233 0.00787760 atom 39 type 1 force = 0.00001117 -0.00002176 0.00605110 atom 40 type 1 force = -0.00007352 0.00009116 0.00619233 atom 41 type 1 force = -0.00084710 0.00073941 -0.01496737 atom 42 type 1 force = -0.00138766 0.00008653 -0.01491400 atom 43 type 1 force = -0.00060781 0.00037653 0.00046318 atom 44 type 1 force = -0.00070587 0.00064153 0.00091927 atom 45 type 1 force = 0.00030617 0.00099983 0.00065823 atom 46 type 1 force = -0.00040312 -0.00182736 0.00024532 atom 47 type 1 force = 0.00173821 -0.00102062 0.00023474 atom 48 type 1 force = 0.00046122 -0.00170886 0.00022418 atom 49 type 2 force = 0.00176622 0.00057944 0.00353958 atom 50 type 2 force = 0.00337804 0.00137253 0.00115956 atom 51 type 3 force = -0.00063073 0.00069074 -0.00085030 atom 52 type 3 force = -0.00028175 0.00111494 0.00038939 atom 53 type 3 force = -0.00015314 -0.00324395 0.00243958 atom 54 type 3 force = -0.00122751 -0.00216611 -0.00046605 Total force = 0.009994 Total SCF correction = 0.000022 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.241E-04 4.924E-04 total stress (Ry/bohr**3) (kbar) P= -26.80 -0.00024435 0.00000073 0.00000944 -35.95 0.11 1.39 0.00000073 -0.00024567 -0.00000714 0.11 -36.14 -1.05 0.00000944 -0.00000714 -0.00005657 1.39 -1.05 -8.32 number of scf cycles = 74 number of bfgs steps = 73 energy old = -4875.9354267252 Ry energy new = -4875.9355719855 Ry CASE: energy _new < energy _old new trust radius = 0.0877393959 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.754967646 3.524971057 5.200085794 Ni 3.507921961 1.769869453 5.201052469 Ni 3.499172937 3.519438529 6.924300817 Ni 1.754938210 1.776769390 6.918742608 Ni 1.718451983 3.567130117 8.582839995 Ni 3.499421012 1.788392301 8.677554470 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.753703584 7.041994099 5.202446133 Ni 3.512325117 5.282859278 5.202720601 Ni 3.496745606 7.063061842 6.915074278 Ni 1.749390952 5.289220402 6.899413292 Ni 1.715400207 7.033296306 8.565853451 Ni 3.505798936 5.305816284 8.585489820 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.264418699 3.525031806 5.206364168 Ni 7.023639427 1.767441198 5.198715582 Ni 7.019834030 3.526214490 6.903412409 Ni 5.238723132 1.776586058 6.911451635 Ni 5.272476531 3.544772801 8.580014345 Ni 7.007850752 1.769416455 8.569748652 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.266415271 7.042254896 5.201155630 Ni 7.026737800 5.279538442 5.198103509 Ni 7.016276964 7.048468620 6.892255866 Ni 5.256942791 5.290159106 6.902570887 Ni 5.266447859 7.044638501 8.571634228 Ni 7.005585093 5.301639379 8.582869918 N 3.407964726 1.536706266 10.658567004 N 2.248298711 2.137195410 11.305460476 H 4.250295226 1.952977993 11.066057941 H 3.453192955 0.513322583 10.792351309 H 2.048221671 1.619195616 12.168019089 H 1.464339298 1.976366015 10.653554770 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001036 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001037 negative rho (up, down): 6.269E-04 5.152E-04 total cpu time spent up to now is 12507.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.493E-04 6.149E-04 total cpu time spent up to now is 12529.1 secs total energy = -4875.93557159 Ry Harris-Foulkes estimate = -4875.93574688 Ry estimated scf accuracy < 0.00115850 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.0 negative rho (up, down): 7.261E-04 5.915E-04 total cpu time spent up to now is 12537.2 secs total energy = -4875.93397602 Ry Harris-Foulkes estimate = -4875.93726595 Ry estimated scf accuracy < 0.30150443 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 1.3 negative rho (up, down): 7.215E-04 5.865E-04 total cpu time spent up to now is 12544.6 secs total energy = -4875.93528584 Ry Harris-Foulkes estimate = -4875.93601571 Ry estimated scf accuracy < 0.05162827 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 1.0 negative rho (up, down): 7.181E-04 5.831E-04 total cpu time spent up to now is 12551.7 secs total energy = -4875.93559063 Ry Harris-Foulkes estimate = -4875.93574315 Ry estimated scf accuracy < 0.00445100 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 1.0 negative rho (up, down): 6.673E-04 5.321E-04 total cpu time spent up to now is 12558.9 secs total energy = -4875.93563214 Ry Harris-Foulkes estimate = -4875.93572076 Ry estimated scf accuracy < 0.00162453 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.0 negative rho (up, down): 6.479E-04 5.156E-04 total cpu time spent up to now is 12566.7 secs total energy = -4875.93558508 Ry Harris-Foulkes estimate = -4875.93580370 Ry estimated scf accuracy < 0.00392989 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.0 negative rho (up, down): 6.413E-04 5.086E-04 total cpu time spent up to now is 12574.6 secs total energy = -4875.93569311 Ry Harris-Foulkes estimate = -4875.93571749 Ry estimated scf accuracy < 0.00034784 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.04E-08, avg # of iterations = 1.0 negative rho (up, down): 6.364E-04 5.044E-04 total cpu time spent up to now is 12581.8 secs total energy = -4875.93570900 Ry Harris-Foulkes estimate = -4875.93571403 Ry estimated scf accuracy < 0.00010227 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.5 negative rho (up, down): 6.332E-04 5.018E-04 total cpu time spent up to now is 12589.2 secs total energy = -4875.93570778 Ry Harris-Foulkes estimate = -4875.93572208 Ry estimated scf accuracy < 0.00025582 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.0 negative rho (up, down): 6.305E-04 4.984E-04 total cpu time spent up to now is 12596.3 secs total energy = -4875.93571334 Ry Harris-Foulkes estimate = -4875.93571855 Ry estimated scf accuracy < 0.00006645 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.975E-04 total cpu time spent up to now is 12603.4 secs total energy = -4875.93571593 Ry Harris-Foulkes estimate = -4875.93571837 Ry estimated scf accuracy < 0.00004393 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.89E-09, avg # of iterations = 2.0 negative rho (up, down): 6.277E-04 4.965E-04 total cpu time spent up to now is 12611.2 secs total energy = -4875.93571559 Ry Harris-Foulkes estimate = -4875.93572008 Ry estimated scf accuracy < 0.00008073 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.954E-04 total cpu time spent up to now is 12618.4 secs total energy = -4875.93571521 Ry Harris-Foulkes estimate = -4875.93572090 Ry estimated scf accuracy < 0.00059710 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.260E-04 4.944E-04 total cpu time spent up to now is 12625.5 secs total energy = -4875.93571718 Ry Harris-Foulkes estimate = -4875.93571927 Ry estimated scf accuracy < 0.00006278 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.256E-04 4.941E-04 total cpu time spent up to now is 12632.6 secs total energy = -4875.93571694 Ry Harris-Foulkes estimate = -4875.93572039 Ry estimated scf accuracy < 0.00019056 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.937E-04 total cpu time spent up to now is 12639.7 secs total energy = -4875.93571818 Ry Harris-Foulkes estimate = -4875.93571914 Ry estimated scf accuracy < 0.00001275 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.936E-04 total cpu time spent up to now is 12646.9 secs total energy = -4875.93571800 Ry Harris-Foulkes estimate = -4875.93571945 Ry estimated scf accuracy < 0.00004295 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.934E-04 total cpu time spent up to now is 12654.0 secs total energy = -4875.93571870 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000108 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 2.0 negative rho (up, down): 6.248E-04 4.933E-04 total cpu time spent up to now is 12661.8 secs total energy = -4875.93571865 Ry Harris-Foulkes estimate = -4875.93571891 Ry estimated scf accuracy < 0.00000436 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 2.0 negative rho (up, down): 6.247E-04 4.932E-04 total cpu time spent up to now is 12669.6 secs total energy = -4875.93571871 Ry Harris-Foulkes estimate = -4875.93571887 Ry estimated scf accuracy < 0.00000276 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.931E-04 total cpu time spent up to now is 12676.8 secs total energy = -4875.93571878 Ry Harris-Foulkes estimate = -4875.93571881 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.931E-04 total cpu time spent up to now is 12683.9 secs total energy = -4875.93571877 Ry Harris-Foulkes estimate = -4875.93571883 Ry estimated scf accuracy < 0.00000104 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.33E-11, avg # of iterations = 1.1 negative rho (up, down): 6.245E-04 4.930E-04 total cpu time spent up to now is 12691.2 secs total energy = -4875.93571877 Ry Harris-Foulkes estimate = -4875.93571883 Ry estimated scf accuracy < 0.00000260 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.930E-04 total cpu time spent up to now is 12698.3 secs total energy = -4875.93571878 Ry Harris-Foulkes estimate = -4875.93571884 Ry estimated scf accuracy < 0.00000483 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.930E-04 total cpu time spent up to now is 12705.4 secs total energy = -4875.93571879 Ry Harris-Foulkes estimate = -4875.93571883 Ry estimated scf accuracy < 0.00000216 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12712.5 secs total energy = -4875.93571881 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12719.8 secs total energy = -4875.93571881 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12727.0 secs total energy = -4875.93571880 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000044 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12734.0 secs total energy = -4875.93571881 Ry Harris-Foulkes estimate = -4875.93571881 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12741.2 secs total energy = -4875.93571881 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12748.3 secs total energy = -4875.93571881 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12755.3 secs total energy = -4875.93571881 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12762.4 secs total energy = -4875.93571881 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12769.8 secs total energy = -4875.93571881 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000124 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 12777.0 secs total energy = -4875.93571881 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12784.1 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12791.2 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.70E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12798.4 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.70E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12805.5 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 8.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12812.5 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12819.7 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12826.9 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12834.1 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12841.2 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12848.3 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12855.5 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12862.6 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 5.6E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12869.6 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 5.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12876.7 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12884.1 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12891.1 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12898.3 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12905.4 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12912.5 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12919.7 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12926.9 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 8.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12934.1 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12941.1 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12948.2 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12955.2 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 5.6E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12962.2 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 4.8E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12969.3 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 6.1E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12976.4 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12983.6 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12990.8 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 5.4E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 12997.9 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 13005.0 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 2.2E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 13012.1 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 2.3E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 total cpu time spent up to now is 13019.1 secs total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 9.2E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.928E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7304 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 3 charge: 7.6808 magn: 0.6621 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6653 constr: 0.0000 atom: 5 charge: 7.6883 magn: 0.6264 constr: 0.0000 atom: 6 charge: 7.6881 magn: 0.6301 constr: 0.0000 atom: 7 charge: 7.6942 magn: 0.6188 constr: 0.0000 atom: 8 charge: 7.6942 magn: 0.6309 constr: 0.0000 atom: 9 charge: 7.6877 magn: 0.6424 constr: 0.0000 atom: 10 charge: 7.6854 magn: 0.6495 constr: 0.0000 atom: 11 charge: 7.6840 magn: 0.7132 constr: 0.0000 atom: 12 charge: 7.6631 magn: 0.5880 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7313 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6617 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6549 constr: 0.0000 atom: 17 charge: 7.6879 magn: 0.6284 constr: 0.0000 atom: 18 charge: 7.6883 magn: 0.6174 constr: 0.0000 atom: 19 charge: 7.6937 magn: 0.6185 constr: 0.0000 atom: 20 charge: 7.6941 magn: 0.6331 constr: 0.0000 atom: 21 charge: 7.6875 magn: 0.6527 constr: 0.0000 atom: 22 charge: 7.6898 magn: 0.6466 constr: 0.0000 atom: 23 charge: 7.6668 magn: 0.7011 constr: 0.0000 atom: 24 charge: 7.6717 magn: 0.7024 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7324 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7311 constr: 0.0000 atom: 27 charge: 7.6808 magn: 0.6620 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6560 constr: 0.0000 atom: 29 charge: 7.6883 magn: 0.6179 constr: 0.0000 atom: 30 charge: 7.6880 magn: 0.6319 constr: 0.0000 atom: 31 charge: 7.6946 magn: 0.6194 constr: 0.0000 atom: 32 charge: 7.6929 magn: 0.6343 constr: 0.0000 atom: 33 charge: 7.6908 magn: 0.6464 constr: 0.0000 atom: 34 charge: 7.6888 magn: 0.6401 constr: 0.0000 atom: 35 charge: 7.6743 magn: 0.7120 constr: 0.0000 atom: 36 charge: 7.6661 magn: 0.6839 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7334 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7320 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6611 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6537 constr: 0.0000 atom: 41 charge: 7.6882 magn: 0.6198 constr: 0.0000 atom: 42 charge: 7.6881 magn: 0.6193 constr: 0.0000 atom: 43 charge: 7.6944 magn: 0.6176 constr: 0.0000 atom: 44 charge: 7.6936 magn: 0.6325 constr: 0.0000 atom: 45 charge: 7.6897 magn: 0.6452 constr: 0.0000 atom: 46 charge: 7.6913 magn: 0.6462 constr: 0.0000 atom: 47 charge: 7.6801 magn: 0.7090 constr: 0.0000 atom: 48 charge: 7.6796 magn: 0.7180 constr: 0.0000 atom: 49 charge: 0.8284 magn: 0.0030 constr: 0.0000 atom: 50 charge: 0.5263 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.1186 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5354 magn: 0.0010 constr: 0.0000 atom: 53 charge: 0.0835 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.4279 magn: -0.0004 constr: 0.0000 total cpu time spent up to now is 13026.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5779 -13.5026 -7.3195 -6.9985 -6.6808 -5.9622 -5.6713 -4.3665 -3.8600 -3.8466 -3.8459 -3.8389 -3.1728 -3.0808 -3.0796 -3.0728 -2.9827 -2.7393 -2.5937 -2.5875 -2.5785 -2.5779 -2.4015 -2.3756 -2.3734 -2.3183 -2.3176 -2.2961 -2.2573 -2.2571 -2.1731 -2.1726 -2.1701 -2.0988 -1.9222 -1.9128 -1.9062 -1.8739 -1.8736 -1.6982 -1.6366 -1.6300 -1.6295 -1.5662 -1.5235 -1.5232 -1.5193 -1.4991 -1.4961 -1.4874 -1.3766 -1.3745 -1.3719 -1.3650 -1.3515 -1.3378 -1.1727 -1.0866 -1.0850 -1.0834 -1.0772 -1.0710 -1.0701 -1.0656 -1.0621 -0.9430 -0.9351 -0.9337 -0.9308 -0.9295 -0.9280 -0.9114 -0.9111 -0.9063 -0.8998 -0.8553 -0.8513 -0.8505 -0.8446 -0.8245 -0.8233 -0.8228 -0.8023 -0.7195 -0.7192 -0.7181 -0.7154 -0.6424 -0.6174 -0.5510 -0.5471 -0.5458 -0.5212 -0.4926 -0.4915 -0.4855 -0.4780 -0.3541 -0.3494 -0.3472 -0.3431 -0.3216 -0.3002 -0.2946 -0.2771 -0.2641 -0.2085 -0.1972 -0.1944 -0.1932 -0.1882 -0.1866 -0.1800 -0.1753 -0.1416 -0.1311 -0.1252 -0.1180 -0.0931 -0.0810 -0.0660 -0.0625 -0.0615 0.0233 0.0301 0.0347 0.0377 0.0479 0.0518 0.0752 0.0881 0.1852 0.1871 0.1936 0.2123 0.2276 0.2277 0.3801 0.3875 0.3905 0.4110 0.4249 0.4792 0.4927 0.4933 0.4933 0.4935 0.4965 0.5035 0.5440 0.5488 0.5566 0.5658 0.5727 0.5798 0.5809 0.5952 0.6019 0.6579 0.6596 0.6890 0.7101 0.7133 0.7180 0.7491 0.7693 0.7716 0.7738 0.7834 0.8022 0.8086 0.8090 0.8102 0.8135 0.8369 0.8417 0.8707 0.8759 0.8873 0.8979 0.9007 0.9019 0.9135 0.9148 0.9641 0.9828 0.9854 0.9873 0.9980 1.0129 1.0143 1.0228 1.0386 1.0664 1.0682 1.0690 1.0754 1.1295 1.1622 1.1769 1.1849 1.2172 1.2204 1.2368 1.2373 1.2436 1.2443 1.2463 1.2476 1.2497 1.2573 1.3412 1.3942 1.4009 1.4035 1.4166 1.4370 1.4397 1.4421 1.4690 1.5068 1.5145 1.5520 1.5534 1.5815 1.5880 1.5887 1.5905 1.5991 1.6039 1.6051 1.6424 1.6424 1.6678 1.6753 1.6795 1.7343 1.7380 1.7419 1.7557 1.7573 1.7595 1.7651 1.7685 1.7750 1.7772 1.7912 1.8662 1.8666 1.8674 1.8697 1.8840 1.8849 1.8895 1.8909 1.9087 1.9134 1.9777 2.1485 2.1488 2.4887 2.4956 2.4989 2.5267 2.5419 2.5522 2.5638 2.6643 3.1157 3.1241 3.1308 3.1386 3.2311 3.2688 3.2826 3.3025 3.3057 3.6239 3.6327 3.6412 3.8504 4.3151 5.1376 5.1587 5.1829 5.2161 5.2604 5.2780 5.5286 6.0927 6.4460 6.5600 6.7087 6.7383 6.7448 6.8546 6.8806 6.8809 6.9145 7.0781 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5779 -13.5027 -7.3213 -6.9924 -6.3344 -5.9328 -5.3664 -5.3042 -4.4206 -4.0641 -3.6016 -3.5942 -3.2473 -3.0339 -2.9724 -2.9618 -2.9434 -2.8068 -2.6999 -2.6924 -2.6530 -2.6113 -2.4081 -2.3928 -2.3573 -2.2673 -2.2365 -2.1957 -2.1879 -2.0713 -2.0577 -2.0503 -2.0339 -1.9971 -1.8543 -1.8076 -1.7961 -1.7702 -1.7617 -1.7273 -1.7123 -1.7042 -1.6950 -1.6007 -1.5694 -1.5053 -1.4822 -1.4780 -1.4698 -1.4647 -1.4546 -1.4420 -1.4145 -1.3710 -1.3699 -1.3578 -1.3325 -1.3229 -1.2893 -1.2770 -1.2743 -1.2611 -1.2065 -1.1951 -1.1829 -1.1078 -1.0276 -1.0233 -0.9520 -0.9469 -0.9053 -0.9006 -0.8972 -0.8946 -0.8855 -0.8826 -0.8800 -0.8686 -0.8271 -0.7185 -0.7141 -0.6678 -0.6630 -0.6329 -0.6129 -0.6026 -0.5887 -0.5667 -0.5257 -0.5117 -0.4927 -0.4911 -0.4899 -0.4808 -0.4649 -0.4524 -0.4357 -0.4241 -0.3809 -0.3532 -0.3473 -0.2777 -0.2446 -0.2422 -0.2178 -0.2167 -0.2084 -0.1990 -0.1910 -0.1845 -0.1763 -0.1671 -0.1307 -0.1172 -0.0971 -0.0730 -0.0672 -0.0440 -0.0393 -0.0145 0.0062 0.0171 0.0221 0.0264 0.0286 0.0338 0.0672 0.0794 0.1283 0.1390 0.1504 0.1550 0.1640 0.1768 0.1869 0.1901 0.2181 0.2229 0.2357 0.3285 0.3366 0.3582 0.3648 0.3784 0.3835 0.3921 0.3967 0.4007 0.4064 0.4279 0.4370 0.4399 0.4704 0.4732 0.5392 0.5933 0.5976 0.6115 0.6233 0.6291 0.6378 0.6405 0.6480 0.6500 0.6537 0.6610 0.6766 0.7032 0.7857 0.7951 0.8018 0.8038 0.8454 0.8492 0.8581 0.8630 0.9204 0.9252 0.9262 0.9441 0.9594 0.9765 1.0035 1.0202 1.0246 1.0484 1.0502 1.0601 1.1138 1.1274 1.1473 1.1544 1.1586 1.1718 1.1847 1.1864 1.1974 1.2097 1.2153 1.2245 1.2391 1.2537 1.2767 1.2847 1.2870 1.2927 1.2983 1.3088 1.3195 1.3773 1.3851 1.3962 1.4014 1.4092 1.4124 1.4158 1.4237 1.4515 1.4703 1.4726 1.4992 1.5028 1.5076 1.5102 1.5497 1.5706 1.5744 1.5800 1.5814 1.5869 1.6019 1.6052 1.6103 1.6193 1.6284 1.6318 1.6464 1.6630 1.6673 1.6847 1.6868 1.6943 1.6977 1.7002 1.7021 1.7274 1.7276 1.7659 1.7707 1.7742 1.7772 1.7867 1.8076 1.8706 1.8868 1.8941 1.9234 1.9300 1.9883 2.1638 2.1687 2.2096 2.2165 2.3677 2.3707 2.4150 2.4508 2.4570 2.6443 2.8487 3.3995 3.4505 3.6104 3.6322 3.6512 3.7573 3.9559 4.0915 4.6237 4.7005 4.9627 4.9694 4.9842 5.0267 5.2186 5.2635 5.3990 5.6015 5.7606 6.0571 6.2795 6.4398 6.5524 6.7931 6.8494 6.9210 6.9729 7.0419 7.2131 7.2471 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5777 -13.5037 -7.3217 -6.9917 -6.0114 -5.8876 -5.0540 -5.0001 -4.9930 -4.1727 -4.1577 -4.1266 -3.7975 -3.4839 -3.1554 -3.0762 -2.8208 -2.6688 -2.4873 -2.4385 -2.4231 -2.1965 -2.1725 -2.1702 -2.1609 -2.1106 -2.0785 -2.0533 -2.0306 -2.0215 -1.9923 -1.9789 -1.9389 -1.8990 -1.7736 -1.7675 -1.7514 -1.7431 -1.7039 -1.7032 -1.6915 -1.6310 -1.6157 -1.6105 -1.5973 -1.5919 -1.5770 -1.5626 -1.5290 -1.5251 -1.5085 -1.5019 -1.4682 -1.4599 -1.4588 -1.4515 -1.4156 -1.3946 -1.3883 -1.3593 -1.3081 -1.3070 -1.1681 -1.1663 -1.1492 -1.1379 -1.1082 -1.0464 -1.0413 -1.0070 -0.9903 -0.9867 -0.9447 -0.9240 -0.9181 -0.8888 -0.8555 -0.8490 -0.7291 -0.7111 -0.7009 -0.6973 -0.6943 -0.6912 -0.6745 -0.6231 -0.6114 -0.5992 -0.5977 -0.5866 -0.5311 -0.5086 -0.5017 -0.5013 -0.4005 -0.3755 -0.3739 -0.3187 -0.2974 -0.2959 -0.2718 -0.2447 -0.2384 -0.2261 -0.2045 -0.2016 -0.1924 -0.1819 -0.1630 -0.1390 -0.1362 -0.1302 -0.1259 -0.1224 -0.0451 -0.0381 -0.0286 -0.0149 -0.0067 0.0046 0.0119 0.0201 0.0291 0.0391 0.0493 0.0727 0.0745 0.0869 0.0930 0.1068 0.1409 0.1476 0.1531 0.1614 0.1722 0.1895 0.2054 0.2108 0.2218 0.2357 0.2870 0.3316 0.3402 0.3416 0.3656 0.3771 0.3788 0.4170 0.4284 0.4357 0.4440 0.4491 0.4500 0.4518 0.4533 0.4822 0.4890 0.5441 0.5893 0.6041 0.6432 0.6544 0.6564 0.6668 0.6748 0.6898 0.6934 0.6964 0.7046 0.7082 0.7114 0.7450 0.7748 0.7991 0.8103 0.8243 0.8597 0.8696 0.8727 0.8746 0.8817 0.9546 0.9619 0.9633 0.9701 0.9871 1.0153 1.0409 1.0501 1.0557 1.0960 1.1029 1.1048 1.1124 1.1158 1.1205 1.1251 1.1279 1.1541 1.1694 1.1732 1.2167 1.2233 1.2790 1.2810 1.2900 1.2930 1.2985 1.3034 1.3328 1.3454 1.3540 1.3563 1.3578 1.3740 1.3864 1.3978 1.4071 1.4210 1.4245 1.4619 1.4887 1.5131 1.5253 1.5392 1.5427 1.5883 1.6097 1.6132 1.6290 1.6387 1.6454 1.6479 1.6512 1.6700 1.6784 1.6790 1.6850 1.6907 1.7005 1.7129 1.7381 1.7468 1.7538 1.7597 1.7649 1.7682 1.7696 1.7780 1.7879 1.7898 1.7936 1.7996 1.8033 1.8079 1.8356 1.8718 1.8800 1.8832 1.9530 2.3655 2.4406 2.4718 2.4746 2.6104 2.9481 3.1421 3.1666 3.5766 3.5827 3.7999 3.9024 3.9222 3.9428 4.1726 4.2088 4.2749 4.3064 4.3180 4.4482 4.4523 4.5590 5.3643 5.4283 5.5172 5.5289 5.5437 5.5911 5.6796 5.9379 5.9419 6.0643 6.1891 6.4353 6.4609 6.5628 6.6771 6.7741 6.8225 6.8444 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5778 -13.5037 -7.3198 -6.9943 -6.3331 -5.9163 -5.3689 -5.3080 -4.4266 -4.0687 -3.5975 -3.5943 -3.2653 -3.0108 -2.9723 -2.9583 -2.9436 -2.8167 -2.6994 -2.6923 -2.6558 -2.5981 -2.4081 -2.3936 -2.3535 -2.2674 -2.2441 -2.1981 -2.1897 -2.0716 -2.0588 -2.0505 -2.0337 -1.9902 -1.8507 -1.8083 -1.7960 -1.7703 -1.7619 -1.7272 -1.7176 -1.7054 -1.6961 -1.5997 -1.5735 -1.5068 -1.4824 -1.4787 -1.4696 -1.4634 -1.4529 -1.4425 -1.4144 -1.3706 -1.3701 -1.3593 -1.3325 -1.3222 -1.2884 -1.2789 -1.2739 -1.2625 -1.2086 -1.1949 -1.1833 -1.1078 -1.0279 -1.0227 -0.9527 -0.9484 -0.9054 -0.9007 -0.8966 -0.8940 -0.8866 -0.8822 -0.8798 -0.8693 -0.8266 -0.7193 -0.7161 -0.6674 -0.6627 -0.6328 -0.6128 -0.5990 -0.5886 -0.5568 -0.5229 -0.5176 -0.4924 -0.4915 -0.4872 -0.4790 -0.4639 -0.4567 -0.4353 -0.4272 -0.3805 -0.3519 -0.3470 -0.2781 -0.2450 -0.2438 -0.2191 -0.2164 -0.2107 -0.1993 -0.1887 -0.1831 -0.1771 -0.1702 -0.1291 -0.1200 -0.0946 -0.0730 -0.0661 -0.0437 -0.0396 -0.0122 0.0039 0.0169 0.0228 0.0262 0.0289 0.0317 0.0693 0.0759 0.1264 0.1398 0.1498 0.1549 0.1667 0.1773 0.1867 0.1900 0.2190 0.2243 0.2353 0.3279 0.3355 0.3587 0.3639 0.3789 0.3835 0.3918 0.3940 0.4013 0.4061 0.4253 0.4376 0.4401 0.4726 0.4759 0.5360 0.5937 0.6051 0.6120 0.6235 0.6263 0.6374 0.6428 0.6492 0.6501 0.6533 0.6592 0.6773 0.6990 0.7856 0.7956 0.8006 0.8024 0.8442 0.8476 0.8549 0.8722 0.9174 0.9248 0.9282 0.9442 0.9605 0.9762 1.0042 1.0226 1.0254 1.0427 1.0537 1.0602 1.1126 1.1272 1.1467 1.1555 1.1588 1.1707 1.1848 1.1890 1.1981 1.2092 1.2156 1.2241 1.2329 1.2536 1.2756 1.2848 1.2872 1.2922 1.2981 1.3076 1.3196 1.3758 1.3841 1.3930 1.4013 1.4092 1.4127 1.4157 1.4231 1.4482 1.4730 1.4773 1.4999 1.5022 1.5078 1.5104 1.5493 1.5718 1.5742 1.5798 1.5815 1.5877 1.6006 1.6032 1.6110 1.6198 1.6289 1.6327 1.6452 1.6617 1.6683 1.6834 1.6858 1.6932 1.6973 1.7000 1.7021 1.7247 1.7276 1.7657 1.7714 1.7743 1.7773 1.7886 1.8095 1.8679 1.8880 1.8950 1.9234 1.9326 1.9886 2.1630 2.1709 2.2100 2.2157 2.3640 2.3752 2.4058 2.4515 2.4630 2.6406 2.8504 3.4104 3.4360 3.6144 3.6238 3.6468 3.7454 3.9447 4.0894 4.6386 4.6845 4.9662 4.9687 4.9814 5.0210 5.1504 5.2899 5.3930 5.5967 5.7689 6.0567 6.2303 6.4220 6.5469 6.7887 6.8878 6.9222 6.9649 7.0836 7.2256 7.2489 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5777 -13.5036 -7.3215 -6.9917 -6.0085 -5.8910 -5.0567 -4.9991 -4.9918 -4.1694 -4.1559 -4.1279 -3.8017 -3.4873 -3.1419 -3.0748 -2.8401 -2.6644 -2.4853 -2.4387 -2.4205 -2.1960 -2.1723 -2.1706 -2.1613 -2.1082 -2.0779 -2.0566 -2.0300 -2.0216 -1.9926 -1.9771 -1.9389 -1.8990 -1.7733 -1.7672 -1.7519 -1.7424 -1.7044 -1.7029 -1.6914 -1.6311 -1.6150 -1.6090 -1.5966 -1.5920 -1.5804 -1.5630 -1.5276 -1.5244 -1.5085 -1.5039 -1.4690 -1.4599 -1.4587 -1.4516 -1.4144 -1.3955 -1.3890 -1.3594 -1.3085 -1.3069 -1.1687 -1.1659 -1.1493 -1.1362 -1.1083 -1.0474 -1.0400 -1.0077 -0.9922 -0.9877 -0.9393 -0.9218 -0.9193 -0.8889 -0.8570 -0.8495 -0.7267 -0.7176 -0.6998 -0.6969 -0.6961 -0.6914 -0.6756 -0.6247 -0.6123 -0.6008 -0.5968 -0.5868 -0.5285 -0.5037 -0.5016 -0.4978 -0.4064 -0.3749 -0.3744 -0.3182 -0.3000 -0.2933 -0.2724 -0.2460 -0.2357 -0.2244 -0.2058 -0.2016 -0.1927 -0.1817 -0.1639 -0.1404 -0.1337 -0.1305 -0.1249 -0.1225 -0.0417 -0.0347 -0.0323 -0.0173 -0.0129 0.0109 0.0172 0.0175 0.0293 0.0416 0.0489 0.0713 0.0755 0.0840 0.0906 0.1060 0.1405 0.1478 0.1525 0.1605 0.1764 0.1907 0.2054 0.2109 0.2219 0.2369 0.2863 0.3338 0.3373 0.3419 0.3649 0.3767 0.3788 0.4161 0.4322 0.4377 0.4429 0.4486 0.4504 0.4519 0.4553 0.4798 0.4862 0.5410 0.5866 0.6051 0.6377 0.6541 0.6554 0.6669 0.6806 0.6886 0.6943 0.6987 0.7068 0.7079 0.7145 0.7463 0.7749 0.7970 0.8078 0.8262 0.8612 0.8688 0.8715 0.8737 0.8842 0.9532 0.9619 0.9646 0.9739 0.9817 1.0137 1.0412 1.0495 1.0561 1.0931 1.1014 1.1047 1.1133 1.1159 1.1207 1.1248 1.1287 1.1535 1.1667 1.1732 1.2173 1.2232 1.2805 1.2815 1.2909 1.2954 1.2996 1.3057 1.3335 1.3515 1.3543 1.3568 1.3590 1.3693 1.3866 1.3965 1.4063 1.4148 1.4233 1.4615 1.4869 1.5134 1.5256 1.5406 1.5443 1.5889 1.6098 1.6123 1.6253 1.6386 1.6453 1.6484 1.6516 1.6719 1.6776 1.6798 1.6848 1.6908 1.7005 1.7126 1.7376 1.7472 1.7543 1.7605 1.7651 1.7681 1.7695 1.7780 1.7870 1.7907 1.7927 1.8003 1.8032 1.8088 1.8349 1.8723 1.8808 1.8819 1.9492 2.3669 2.4417 2.4700 2.4751 2.6105 2.9393 3.1431 3.1643 3.5791 3.5813 3.8080 3.9043 3.9235 3.9663 4.1751 4.2006 4.2800 4.3054 4.3235 4.4455 4.4518 4.5149 5.3874 5.4511 5.5163 5.5286 5.5444 5.5768 5.7373 5.9303 5.9410 6.0339 6.1686 6.4307 6.4654 6.5001 6.6932 6.7991 6.8288 6.8617 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5693 -13.5002 -7.3178 -6.9947 -6.7293 -5.9730 -5.7103 -4.3987 -3.8659 -3.8554 -3.8546 -3.8478 -3.1374 -3.0597 -3.0583 -3.0518 -2.9320 -2.6267 -2.2571 -2.2552 -2.2344 -2.2330 -2.1222 -2.0695 -2.0690 -2.0615 -2.0598 -2.0580 -2.0310 -2.0243 -2.0214 -1.9889 -1.9880 -1.9538 -1.5350 -1.5092 -1.3964 -1.3680 -1.3295 -1.3290 -1.3183 -1.2944 -1.2944 -1.2066 -1.2061 -1.2033 -1.1542 -1.0126 -1.0105 -1.0077 -1.0046 -0.9878 -0.9322 -0.9311 -0.9221 -0.8496 -0.6977 -0.6907 -0.6890 -0.6804 -0.5770 -0.5246 -0.4981 -0.4938 -0.4929 -0.4883 -0.3949 -0.3925 -0.3855 -0.3840 -0.3818 -0.3768 -0.3739 -0.3699 -0.3684 -0.3624 -0.3135 -0.3080 -0.3016 -0.2692 -0.2419 -0.2415 -0.2407 -0.2352 -0.1674 -0.1672 -0.1670 -0.1658 -0.0465 -0.0419 -0.0401 -0.0271 -0.0150 -0.0110 -0.0089 -0.0024 -0.0014 0.1671 0.1694 0.1989 0.2000 0.2458 0.2614 0.2683 0.2748 0.3304 0.3380 0.3543 0.3596 0.3809 0.3837 0.3861 0.3870 0.3942 0.4596 0.4700 0.4723 0.4779 0.4960 0.5005 0.5769 0.5921 0.6013 0.6038 0.6064 0.6091 0.6100 0.6704 0.6724 0.6849 0.6982 0.7976 0.8073 0.8128 0.8237 0.8249 0.8350 0.8409 0.8495 0.9368 0.9369 1.0262 1.0797 1.1435 1.1557 1.1652 1.1748 1.1786 1.1882 1.1997 1.2080 1.2087 1.2088 1.2097 1.2388 1.2424 1.2503 1.2682 1.2684 1.2874 1.2902 1.2986 1.3358 1.3667 1.3712 1.3732 1.3737 1.3795 1.3810 1.4089 1.4404 1.4465 1.4625 1.4829 1.4858 1.4946 1.5118 1.5160 1.5162 1.5216 1.5534 1.5677 1.5698 1.5748 1.6109 1.6132 1.6135 1.6158 1.6290 1.6469 1.6582 1.6633 1.6709 1.6997 1.7154 1.7157 1.7166 1.7345 1.7748 1.7801 1.8207 1.8247 1.8340 1.8448 1.8581 1.9168 1.9451 1.9535 1.9711 1.9765 1.9784 1.9809 1.9868 1.9882 1.9939 1.9981 2.0134 2.0619 2.0638 2.0670 2.1187 2.1519 2.1866 2.2629 2.3115 2.3141 2.3373 2.3622 2.3629 2.3644 2.3750 2.3818 2.3851 2.3883 2.3934 2.3975 2.4023 2.4171 2.4181 2.4428 2.4430 2.4945 2.5164 2.5202 2.5216 2.5248 2.5273 2.5385 2.6075 2.6339 2.6482 2.6499 2.6665 2.6691 2.6756 2.6776 2.6789 2.6830 2.8146 2.8467 2.8539 2.8857 2.9565 2.9854 3.0584 3.0715 3.0743 3.1064 3.3127 3.5276 3.5407 3.5446 3.6077 3.7665 3.7704 3.7728 3.7862 4.0534 4.0624 4.0714 4.2163 4.3358 5.1663 5.1889 5.2444 5.4389 5.4845 5.5136 5.7443 6.0864 6.5234 6.5775 6.7946 6.8255 6.8433 6.9514 7.0509 7.0782 7.0782 7.1075 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5693 -13.5002 -7.3196 -6.9871 -6.3832 -5.9367 -5.4113 -5.3476 -4.4538 -4.0900 -3.5931 -3.5869 -3.2378 -2.9641 -2.8881 -2.8807 -2.8752 -2.7168 -2.5706 -2.4857 -2.4819 -2.4329 -2.0899 -2.0845 -2.0593 -2.0452 -2.0073 -1.9122 -1.8746 -1.8303 -1.8137 -1.8018 -1.6658 -1.6456 -1.4906 -1.3809 -1.3665 -1.3613 -1.3521 -1.3323 -1.2585 -1.2197 -1.2128 -1.2090 -1.1945 -1.1851 -1.1370 -1.0174 -1.0054 -0.9593 -0.9540 -0.9421 -0.9162 -0.9139 -0.9116 -0.9072 -0.8967 -0.8486 -0.8450 -0.8202 -0.8116 -0.8036 -0.7380 -0.6359 -0.6127 -0.5640 -0.5178 -0.4932 -0.4880 -0.4753 -0.4555 -0.4263 -0.4216 -0.3953 -0.3841 -0.3754 -0.3686 -0.3629 -0.3358 -0.2647 -0.1501 -0.1285 -0.1268 -0.1022 -0.0911 -0.0886 -0.0681 -0.0541 -0.0119 -0.0059 -0.0001 0.0175 0.0347 0.0373 0.0431 0.0448 0.1280 0.1314 0.1617 0.1834 0.2914 0.3017 0.3153 0.3188 0.3241 0.3305 0.3490 0.3509 0.3718 0.3788 0.3870 0.3908 0.4298 0.4509 0.4657 0.4953 0.4975 0.4999 0.5509 0.5606 0.5891 0.5933 0.5989 0.6010 0.6342 0.6501 0.6552 0.6733 0.6779 0.7002 0.7752 0.7999 0.8032 0.8222 0.8293 0.8380 0.8434 0.8775 0.9433 0.9456 0.9476 0.9897 0.9934 1.0015 1.0049 1.0146 1.0355 1.0387 1.0493 1.0547 1.0622 1.0917 1.1044 1.1123 1.1280 1.1943 1.1985 1.2106 1.2171 1.2221 1.2350 1.2653 1.2673 1.2750 1.2820 1.2920 1.3592 1.3647 1.3730 1.3922 1.4066 1.4124 1.4266 1.4354 1.4667 1.4822 1.5086 1.5491 1.5645 1.5682 1.5731 1.5866 1.6089 1.6533 1.6665 1.6679 1.6848 1.6906 1.7041 1.7309 1.7346 1.7624 1.7849 1.8149 1.8186 1.8490 1.8601 1.8611 1.8702 1.8957 1.9176 1.9215 1.9322 1.9597 1.9619 1.9852 1.9883 2.0078 2.0275 2.0350 2.0486 2.0527 2.0572 2.0640 2.0677 2.0715 2.0798 2.1109 2.1510 2.1603 2.2031 2.2057 2.2134 2.2176 2.2270 2.2492 2.2542 2.2597 2.2661 2.2774 2.2831 2.2852 2.2976 2.3045 2.3165 2.3362 2.3688 2.3755 2.3862 2.4081 2.4214 2.4310 2.4337 2.4425 2.4441 2.4501 2.4617 2.4856 2.4920 2.5239 2.5289 2.5348 2.5506 2.6030 2.6521 2.6741 2.6801 2.7191 2.7735 2.7774 2.7912 2.8024 2.8077 2.9062 2.9171 2.9192 2.9750 3.0152 3.1434 3.3137 3.6715 3.7319 3.8198 3.9969 4.0023 4.0273 4.2301 4.4593 4.8386 4.9299 5.0785 5.2192 5.2990 5.3115 5.3943 5.4677 5.5615 5.7619 5.9388 6.1733 6.3246 6.4503 6.7437 6.8686 6.9128 7.0087 7.0606 7.1416 7.3579 7.4162 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5691 -13.5012 -7.3199 -6.9861 -6.0509 -5.8969 -5.0948 -5.0380 -5.0311 -4.1892 -4.1749 -4.1368 -3.8091 -3.4327 -3.1031 -3.0257 -2.6884 -2.5127 -2.3559 -2.2692 -2.2537 -1.8592 -1.8571 -1.8492 -1.8443 -1.8228 -1.7867 -1.7718 -1.7591 -1.7317 -1.7224 -1.6830 -1.6355 -1.6051 -1.3667 -1.3628 -1.3505 -1.3356 -1.3202 -1.3175 -1.2440 -1.2322 -1.1947 -1.1689 -1.1671 -1.1435 -1.1347 -1.1102 -1.1055 -1.0994 -1.0903 -1.0593 -0.9814 -0.9805 -0.9613 -0.9389 -0.9156 -0.9113 -0.9056 -0.8273 -0.7841 -0.7813 -0.7787 -0.7299 -0.7275 -0.7004 -0.6406 -0.5948 -0.5879 -0.5631 -0.4694 -0.4632 -0.4444 -0.4209 -0.4158 -0.3737 -0.3699 -0.3664 -0.3130 -0.2904 -0.2668 -0.2228 -0.2191 -0.2108 -0.1621 -0.1493 -0.0668 -0.0646 -0.0175 -0.0145 0.0214 0.0225 0.0744 0.0748 0.1439 0.1868 0.2109 0.2154 0.2278 0.2385 0.2568 0.2593 0.2762 0.2779 0.3074 0.3566 0.3729 0.3752 0.3797 0.3981 0.4010 0.4023 0.4090 0.4167 0.4515 0.4678 0.5140 0.5925 0.6016 0.6041 0.6166 0.6203 0.6543 0.6655 0.6695 0.6862 0.6946 0.6977 0.7160 0.7211 0.7792 0.7853 0.8118 0.8148 0.8222 0.8374 0.8462 0.8479 0.8513 0.8659 0.8920 0.9487 0.9717 0.9756 0.9812 0.9898 0.9967 1.0070 1.0170 1.0198 1.0291 1.0528 1.0614 1.0757 1.1100 1.1135 1.1166 1.1358 1.2265 1.2384 1.2734 1.2752 1.2893 1.3017 1.3158 1.3199 1.3211 1.3286 1.3438 1.3688 1.3705 1.4191 1.4313 1.4438 1.4447 1.4589 1.4852 1.5097 1.5139 1.5169 1.5213 1.5759 1.5829 1.5872 1.5957 1.6012 1.6156 1.6880 1.7251 1.7298 1.7330 1.7346 1.7495 1.7703 1.7773 1.7823 1.7946 1.8005 1.8053 1.8241 1.8287 1.8705 1.8988 1.9155 1.9183 1.9486 1.9524 1.9604 1.9918 2.0107 2.0146 2.0174 2.0261 2.0304 2.0528 2.0550 2.0652 2.0754 2.0952 2.1022 2.1225 2.1586 2.1624 2.1806 2.2352 2.2483 2.2654 2.2915 2.3124 2.3378 2.3428 2.3523 2.3609 2.3682 2.3784 2.3927 2.3941 2.3958 2.4008 2.4111 2.4334 2.4781 2.4840 2.4923 2.5005 2.5126 2.5183 2.5216 2.5309 2.5378 2.5408 2.5554 2.5620 2.5748 2.5785 2.6017 2.6054 2.6481 2.6563 2.6736 2.8856 2.8996 3.0103 3.0122 3.0383 3.3203 3.5835 3.6084 4.0287 4.0405 4.0915 4.2234 4.2981 4.3161 4.4826 4.5228 4.5365 4.5476 4.5593 4.7095 4.7191 4.7714 5.4751 5.5652 5.7218 5.7594 5.7777 5.7895 5.8725 6.1436 6.2089 6.2118 6.2878 6.5889 6.6615 6.6793 6.7385 6.8176 7.0061 7.0285 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5692 -13.5012 -7.3180 -6.9890 -6.3820 -5.9189 -5.4138 -5.3519 -4.4599 -4.0948 -3.5889 -3.5870 -3.2556 -2.9380 -2.8880 -2.8791 -2.8755 -2.7309 -2.5653 -2.4843 -2.4817 -2.4265 -2.0899 -2.0846 -2.0595 -2.0458 -2.0192 -1.9121 -1.8725 -1.8318 -1.8088 -1.7991 -1.6658 -1.6463 -1.4875 -1.3809 -1.3702 -1.3623 -1.3521 -1.3364 -1.2587 -1.2200 -1.2130 -1.2108 -1.1928 -1.1851 -1.1380 -1.0170 -1.0070 -0.9601 -0.9540 -0.9410 -0.9168 -0.9139 -0.9119 -0.9065 -0.8958 -0.8461 -0.8450 -0.8220 -0.8105 -0.8067 -0.7410 -0.6360 -0.6132 -0.5582 -0.5174 -0.4945 -0.4877 -0.4743 -0.4605 -0.4246 -0.4228 -0.3973 -0.3793 -0.3755 -0.3690 -0.3625 -0.3355 -0.2641 -0.1496 -0.1289 -0.1264 -0.1016 -0.0915 -0.0887 -0.0687 -0.0541 -0.0125 -0.0065 -0.0000 0.0176 0.0368 0.0375 0.0412 0.0456 0.1287 0.1299 0.1607 0.1844 0.2908 0.3018 0.3139 0.3187 0.3251 0.3310 0.3467 0.3514 0.3756 0.3780 0.3864 0.3883 0.4313 0.4506 0.4698 0.4959 0.4976 0.4995 0.5500 0.5592 0.5898 0.5918 0.5989 0.6018 0.6343 0.6491 0.6574 0.6722 0.6765 0.6974 0.7755 0.7998 0.8027 0.8218 0.8331 0.8380 0.8429 0.8776 0.9424 0.9468 0.9473 0.9788 0.9939 1.0031 1.0051 1.0156 1.0378 1.0399 1.0490 1.0521 1.0652 1.0872 1.1073 1.1168 1.1263 1.1923 1.2032 1.2134 1.2166 1.2214 1.2350 1.2650 1.2661 1.2701 1.2850 1.2921 1.3627 1.3645 1.3687 1.3917 1.4057 1.4123 1.4290 1.4385 1.4666 1.4814 1.5072 1.5493 1.5645 1.5678 1.5744 1.5863 1.6076 1.6481 1.6665 1.6683 1.6844 1.6922 1.7040 1.7309 1.7342 1.7630 1.7857 1.8151 1.8189 1.8425 1.8596 1.8613 1.8711 1.8949 1.9183 1.9200 1.9325 1.9585 1.9637 1.9825 1.9885 2.0040 2.0272 2.0336 2.0486 2.0514 2.0552 2.0633 2.0691 2.0718 2.0839 2.1122 2.1499 2.1631 2.2029 2.2060 2.2144 2.2170 2.2275 2.2483 2.2536 2.2588 2.2669 2.2737 2.2854 2.2894 2.2950 2.3038 2.3169 2.3369 2.3681 2.3762 2.3824 2.4081 2.4208 2.4315 2.4334 2.4423 2.4442 2.4500 2.4616 2.4856 2.4938 2.5240 2.5292 2.5363 2.5504 2.6024 2.6509 2.6749 2.6814 2.7191 2.7729 2.7783 2.7912 2.8023 2.8070 2.9017 2.9165 2.9213 2.9738 3.0203 3.1389 3.3153 3.6803 3.7198 3.8201 3.9746 3.9992 4.0326 4.2165 4.4590 4.8535 4.9135 5.0773 5.2201 5.2965 5.3081 5.3255 5.4972 5.5710 5.7456 5.9355 6.1736 6.3030 6.4221 6.7392 6.8899 6.9086 6.9982 7.0847 7.2219 7.3450 7.4077 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5691 -13.5012 -7.3198 -6.9862 -6.0487 -5.8996 -5.0976 -5.0371 -5.0298 -4.1860 -4.1730 -4.1381 -3.8135 -3.4365 -3.0888 -3.0244 -2.7111 -2.5072 -2.3508 -2.2694 -2.2507 -1.8591 -1.8564 -1.8491 -1.8441 -1.8265 -1.7869 -1.7715 -1.7584 -1.7322 -1.7215 -1.6810 -1.6355 -1.6050 -1.3673 -1.3620 -1.3504 -1.3356 -1.3209 -1.3164 -1.2438 -1.2276 -1.1998 -1.1687 -1.1682 -1.1437 -1.1366 -1.1102 -1.1047 -1.1001 -1.0907 -1.0578 -0.9815 -0.9803 -0.9615 -0.9382 -0.9150 -0.9129 -0.9059 -0.8273 -0.7846 -0.7811 -0.7792 -0.7305 -0.7285 -0.6982 -0.6404 -0.5916 -0.5817 -0.5700 -0.4714 -0.4631 -0.4437 -0.4210 -0.4163 -0.3739 -0.3701 -0.3677 -0.3131 -0.2890 -0.2679 -0.2221 -0.2190 -0.2135 -0.1679 -0.1412 -0.0678 -0.0626 -0.0179 -0.0146 0.0207 0.0231 0.0742 0.0747 0.1429 0.1867 0.2091 0.2156 0.2285 0.2401 0.2567 0.2595 0.2761 0.2794 0.3071 0.3556 0.3726 0.3746 0.3781 0.3973 0.4020 0.4037 0.4105 0.4170 0.4547 0.4638 0.5151 0.5913 0.6014 0.6050 0.6096 0.6297 0.6523 0.6693 0.6728 0.6842 0.6939 0.6945 0.7146 0.7239 0.7799 0.7883 0.8099 0.8150 0.8244 0.8376 0.8463 0.8486 0.8511 0.8684 0.8856 0.9422 0.9711 0.9749 0.9828 0.9890 0.9930 1.0104 1.0180 1.0201 1.0290 1.0559 1.0683 1.0716 1.1096 1.1143 1.1171 1.1361 1.2234 1.2402 1.2697 1.2738 1.2845 1.3059 1.3163 1.3213 1.3226 1.3271 1.3490 1.3689 1.3706 1.4189 1.4244 1.4438 1.4448 1.4601 1.4863 1.5085 1.5143 1.5180 1.5211 1.5764 1.5845 1.5877 1.5913 1.6009 1.6123 1.6810 1.7257 1.7297 1.7320 1.7364 1.7471 1.7716 1.7788 1.7829 1.7967 1.7996 1.8065 1.8249 1.8300 1.8720 1.8989 1.9168 1.9192 1.9528 1.9576 1.9613 1.9915 2.0108 2.0138 2.0180 2.0241 2.0282 2.0402 2.0622 2.0653 2.0754 2.0932 2.1011 2.1222 2.1586 2.1633 2.1804 2.2371 2.2486 2.2655 2.2901 2.3131 2.3371 2.3448 2.3531 2.3629 2.3672 2.3786 2.3925 2.3944 2.3958 2.3994 2.4109 2.4331 2.4786 2.4842 2.4917 2.5007 2.5117 2.5181 2.5218 2.5309 2.5383 2.5415 2.5538 2.5636 2.5743 2.5791 2.5980 2.6052 2.6486 2.6562 2.6698 2.8868 2.9049 3.0103 3.0112 3.0346 3.3142 3.5846 3.6062 4.0307 4.0393 4.0998 4.2461 4.3027 4.3163 4.4827 4.5269 4.5326 4.5508 4.5532 4.6985 4.7181 4.7444 5.4830 5.5899 5.7421 5.7644 5.7746 5.7922 5.9040 6.1142 6.2068 6.2123 6.2707 6.5217 6.6612 6.6700 6.7450 6.8398 7.0186 7.0356 the Fermi energy is 2.3270 ev ! total energy = -4875.93571882 Ry Harris-Foulkes estimate = -4875.93571882 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70892.23501798 Ry hartree contribution = 35983.16480917 Ry xc contribution = -2022.16019909 Ry ewald contribution = 32057.61795321 Ry Dispersion Correction = -2.26189321 Ry smearing contrib. (-TS) = -0.06137090 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 70 iterations negative rho (up, down): 6.245E-04 4.928E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000804 0.00034760 0.00789974 atom 2 type 1 force = -0.00041543 -0.00000181 0.00782683 atom 3 type 1 force = -0.00013265 0.00007767 0.00599916 atom 4 type 1 force = -0.00001426 -0.00002090 0.00720105 atom 5 type 1 force = -0.00087354 0.00127459 -0.01587151 atom 6 type 1 force = -0.00144661 0.00059492 -0.01582278 atom 7 type 1 force = -0.00013473 -0.00049735 0.00152768 atom 8 type 1 force = 0.00000819 -0.00045519 0.00046026 atom 9 type 1 force = 0.00019290 -0.00062244 -0.00065459 atom 10 type 1 force = 0.00036231 0.00104780 -0.00031156 atom 11 type 1 force = 0.00091007 -0.00052345 -0.00097561 atom 12 type 1 force = 0.00045536 -0.00015697 0.00080175 atom 13 type 1 force = -0.00001996 -0.00033975 0.00786149 atom 14 type 1 force = 0.00023480 0.00003046 0.00785922 atom 15 type 1 force = -0.00015771 -0.00005359 0.00608174 atom 16 type 1 force = -0.00001445 0.00012136 0.00616579 atom 17 type 1 force = -0.00131979 0.00050321 -0.01548590 atom 18 type 1 force = -0.00060983 0.00078987 -0.01549545 atom 19 type 1 force = 0.00001500 0.00063770 -0.00014419 atom 20 type 1 force = -0.00036646 0.00025677 -0.00024801 atom 21 type 1 force = 0.00173884 -0.00114466 -0.00026904 atom 22 type 1 force = 0.00039366 -0.00056199 0.00014523 atom 23 type 1 force = -0.00044829 -0.00062331 0.00002928 atom 24 type 1 force = -0.00048319 -0.00114058 0.00101264 atom 25 type 1 force = 0.00000275 -0.00027650 0.00789437 atom 26 type 1 force = 0.00033037 0.00001627 0.00785164 atom 27 type 1 force = 0.00002625 0.00007732 0.00617384 atom 28 type 1 force = -0.00003097 -0.00000612 0.00612800 atom 29 type 1 force = -0.00153375 0.00025645 -0.01541847 atom 30 type 1 force = -0.00115449 0.00107318 -0.01568143 atom 31 type 1 force = 0.00062831 0.00002666 -0.00063101 atom 32 type 1 force = 0.00116543 0.00066557 0.00087581 atom 33 type 1 force = -0.00000927 0.00052688 -0.00021219 atom 34 type 1 force = 0.00078751 -0.00065757 0.00006858 atom 35 type 1 force = 0.00060717 -0.00012080 0.00068817 atom 36 type 1 force = 0.00004176 0.00030238 0.00089190 atom 37 type 1 force = -0.00000032 0.00026025 0.00780902 atom 38 type 1 force = -0.00026973 0.00004782 0.00789306 atom 39 type 1 force = 0.00000632 -0.00002742 0.00604187 atom 40 type 1 force = -0.00007252 0.00010139 0.00617998 atom 41 type 1 force = -0.00104173 0.00061562 -0.01537135 atom 42 type 1 force = -0.00141792 0.00031165 -0.01531517 atom 43 type 1 force = -0.00049377 0.00007889 0.00052768 atom 44 type 1 force = -0.00019310 0.00049915 0.00092089 atom 45 type 1 force = -0.00018133 0.00062567 0.00053388 atom 46 type 1 force = -0.00054660 -0.00063671 0.00007648 atom 47 type 1 force = 0.00205251 -0.00123584 -0.00070883 atom 48 type 1 force = 0.00062112 -0.00082521 0.00045558 atom 49 type 2 force = -0.00103214 -0.00172111 0.00125525 atom 50 type 2 force = 0.00392965 0.00143054 0.00223614 atom 51 type 3 force = 0.00118229 0.00193145 0.00095486 atom 52 type 3 force = 0.00058003 0.00169094 0.00035669 atom 53 type 3 force = -0.00093415 -0.00258888 0.00238857 atom 54 type 3 force = -0.00091588 -0.00198186 -0.00045700 Total force = 0.009469 Total SCF correction = 0.000026 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.245E-04 4.928E-04 total stress (Ry/bohr**3) (kbar) P= -26.61 -0.00024312 0.00000075 0.00000984 -35.76 0.11 1.45 0.00000075 -0.00024487 -0.00000683 0.11 -36.02 -1.00 0.00000984 -0.00000683 -0.00005471 1.45 -1.00 -8.05 number of scf cycles = 75 number of bfgs steps = 74 energy old = -4875.9355719855 Ry energy new = -4875.9357188184 Ry CASE: energy _new < energy _old new trust radius = 0.0399365965 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.754409685 3.525494213 5.200201981 Ni 3.509093864 1.767630560 5.200815363 Ni 3.499600848 3.518912616 6.922333465 Ni 1.755049971 1.777703597 6.917083629 Ni 1.718114063 3.565148984 8.580727319 Ni 3.498856954 1.791929334 8.675403148 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.751564181 7.041034276 5.201202630 Ni 3.512197862 5.283737752 5.201292202 Ni 3.497934523 7.062320634 6.914245662 Ni 1.749347869 5.288717308 6.897988564 Ni 1.715324469 7.034045982 8.564847868 Ni 3.502708911 5.304068326 8.583284301 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.266245302 3.527280448 5.204344075 Ni 7.023917792 1.766771692 5.197994531 Ni 7.017496787 3.526856189 6.905301065 Ni 5.238874005 1.775778514 6.911549095 Ni 5.272013238 3.546062511 8.578169476 Ni 7.008134481 1.771166451 8.570292483 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.266081015 7.042395189 5.201618755 Ni 7.024787497 5.280569001 5.198916317 Ni 7.016128508 7.049759683 6.893962591 Ni 5.255991964 5.287690402 6.902824677 Ni 5.266453224 7.043383306 8.573274011 Ni 7.006115923 5.298869781 8.582844696 N 3.416700095 1.539445499 10.656516489 N 2.254133745 2.127650174 11.307631183 H 4.258486442 1.960817224 11.062696272 H 3.466755370 0.517222693 10.786092808 H 2.062148691 1.603312000 12.167406461 H 1.468696328 1.960984813 10.657505301 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001037 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001037 negative rho (up, down): 6.263E-04 4.965E-04 total cpu time spent up to now is 13058.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.89E-08, avg # of iterations = 1.0 negative rho (up, down): 6.387E-04 4.896E-04 total cpu time spent up to now is 13087.0 secs total energy = -4875.93581961 Ry Harris-Foulkes estimate = -4875.93588654 Ry estimated scf accuracy < 0.00039068 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 2.0 negative rho (up, down): 6.408E-04 4.898E-04 total cpu time spent up to now is 13094.8 secs total energy = -4875.93535765 Ry Harris-Foulkes estimate = -4875.93630047 Ry estimated scf accuracy < 0.08461453 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 1.3 negative rho (up, down): 6.448E-04 4.931E-04 total cpu time spent up to now is 13102.2 secs total energy = -4875.93571961 Ry Harris-Foulkes estimate = -4875.93596736 Ry estimated scf accuracy < 0.01658348 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 1.0 negative rho (up, down): 6.480E-04 4.965E-04 total cpu time spent up to now is 13109.4 secs total energy = -4875.93580751 Ry Harris-Foulkes estimate = -4875.93589001 Ry estimated scf accuracy < 0.00290497 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 1.0 negative rho (up, down): 6.379E-04 4.915E-04 total cpu time spent up to now is 13116.4 secs total energy = -4875.93583302 Ry Harris-Foulkes estimate = -4875.93586595 Ry estimated scf accuracy < 0.00051529 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 2.0 negative rho (up, down): 6.287E-04 4.903E-04 total cpu time spent up to now is 13124.2 secs total energy = -4875.93581521 Ry Harris-Foulkes estimate = -4875.93588667 Ry estimated scf accuracy < 0.00119475 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 2.0 negative rho (up, down): 6.282E-04 4.904E-04 total cpu time spent up to now is 13132.1 secs total energy = -4875.93584626 Ry Harris-Foulkes estimate = -4875.93585907 Ry estimated scf accuracy < 0.00019942 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.910E-04 total cpu time spent up to now is 13139.2 secs total energy = -4875.93585307 Ry Harris-Foulkes estimate = -4875.93585563 Ry estimated scf accuracy < 0.00004228 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.56E-09, avg # of iterations = 1.1 negative rho (up, down): 6.253E-04 4.925E-04 total cpu time spent up to now is 13146.6 secs total energy = -4875.93585234 Ry Harris-Foulkes estimate = -4875.93585960 Ry estimated scf accuracy < 0.00014170 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.56E-09, avg # of iterations = 2.0 negative rho (up, down): 6.258E-04 4.915E-04 total cpu time spent up to now is 13154.4 secs total energy = -4875.93585460 Ry Harris-Foulkes estimate = -4875.93585784 Ry estimated scf accuracy < 0.00003538 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 1.0 negative rho (up, down): 6.250E-04 4.923E-04 total cpu time spent up to now is 13161.6 secs total energy = -4875.93585641 Ry Harris-Foulkes estimate = -4875.93585712 Ry estimated scf accuracy < 0.00001530 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.924E-04 total cpu time spent up to now is 13168.6 secs total energy = -4875.93585620 Ry Harris-Foulkes estimate = -4875.93585768 Ry estimated scf accuracy < 0.00002688 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.925E-04 total cpu time spent up to now is 13175.7 secs total energy = -4875.93585423 Ry Harris-Foulkes estimate = -4875.93586005 Ry estimated scf accuracy < 0.00069566 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.923E-04 total cpu time spent up to now is 13182.9 secs total energy = -4875.93585703 Ry Harris-Foulkes estimate = -4875.93585735 Ry estimated scf accuracy < 0.00000426 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.924E-04 total cpu time spent up to now is 13190.0 secs total energy = -4875.93585654 Ry Harris-Foulkes estimate = -4875.93585795 Ry estimated scf accuracy < 0.00006235 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.925E-04 total cpu time spent up to now is 13197.1 secs total energy = -4875.93585710 Ry Harris-Foulkes estimate = -4875.93585750 Ry estimated scf accuracy < 0.00001015 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.927E-04 total cpu time spent up to now is 13204.2 secs total energy = -4875.93585717 Ry Harris-Foulkes estimate = -4875.93585751 Ry estimated scf accuracy < 0.00000707 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.927E-04 total cpu time spent up to now is 13211.4 secs total energy = -4875.93585733 Ry Harris-Foulkes estimate = -4875.93585739 Ry estimated scf accuracy < 0.00000093 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.927E-04 total cpu time spent up to now is 13218.5 secs total energy = -4875.93585733 Ry Harris-Foulkes estimate = -4875.93585739 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.78E-11, avg # of iterations = 2.0 negative rho (up, down): 6.241E-04 4.928E-04 total cpu time spent up to now is 13226.4 secs total energy = -4875.93585729 Ry Harris-Foulkes estimate = -4875.93585744 Ry estimated scf accuracy < 0.00000318 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.78E-11, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.928E-04 total cpu time spent up to now is 13233.4 secs total energy = -4875.93585736 Ry Harris-Foulkes estimate = -4875.93585738 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.928E-04 total cpu time spent up to now is 13240.5 secs total energy = -4875.93585736 Ry Harris-Foulkes estimate = -4875.93585738 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 1.9 negative rho (up, down): 6.241E-04 4.928E-04 total cpu time spent up to now is 13248.3 secs total energy = -4875.93585735 Ry Harris-Foulkes estimate = -4875.93585739 Ry estimated scf accuracy < 0.00000219 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.928E-04 total cpu time spent up to now is 13255.4 secs total energy = -4875.93585734 Ry Harris-Foulkes estimate = -4875.93585740 Ry estimated scf accuracy < 0.00000536 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.928E-04 total cpu time spent up to now is 13262.5 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 2.0 negative rho (up, down): 6.242E-04 4.928E-04 total cpu time spent up to now is 13270.3 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.928E-04 total cpu time spent up to now is 13277.6 secs total energy = -4875.93585736 Ry Harris-Foulkes estimate = -4875.93585738 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.927E-04 total cpu time spent up to now is 13284.7 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.927E-04 total cpu time spent up to now is 13291.8 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.927E-04 total cpu time spent up to now is 13298.9 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.88E-12, avg # of iterations = 1.1 negative rho (up, down): 6.242E-04 4.927E-04 total cpu time spent up to now is 13306.1 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.927E-04 total cpu time spent up to now is 13313.2 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.927E-04 total cpu time spent up to now is 13320.3 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 9.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.8 negative rho (up, down): 6.243E-04 4.927E-04 total cpu time spent up to now is 13328.1 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 7.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.927E-04 total cpu time spent up to now is 13335.3 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.927E-04 total cpu time spent up to now is 13342.4 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13349.6 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 9.4E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13356.7 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 8.7E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13363.8 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 6.7E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13370.9 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 5.6E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13378.0 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 8.9E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13385.1 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13392.3 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13399.5 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 3.7E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13406.6 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 5.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 total cpu time spent up to now is 13413.7 secs total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.926E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7304 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 3 charge: 7.6808 magn: 0.6622 constr: 0.0000 atom: 4 charge: 7.6809 magn: 0.6653 constr: 0.0000 atom: 5 charge: 7.6882 magn: 0.6264 constr: 0.0000 atom: 6 charge: 7.6881 magn: 0.6302 constr: 0.0000 atom: 7 charge: 7.6941 magn: 0.6185 constr: 0.0000 atom: 8 charge: 7.6943 magn: 0.6307 constr: 0.0000 atom: 9 charge: 7.6879 magn: 0.6419 constr: 0.0000 atom: 10 charge: 7.6852 magn: 0.6490 constr: 0.0000 atom: 11 charge: 7.6835 magn: 0.7137 constr: 0.0000 atom: 12 charge: 7.6627 magn: 0.5879 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7314 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6618 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6550 constr: 0.0000 atom: 17 charge: 7.6880 magn: 0.6283 constr: 0.0000 atom: 18 charge: 7.6883 magn: 0.6174 constr: 0.0000 atom: 19 charge: 7.6935 magn: 0.6185 constr: 0.0000 atom: 20 charge: 7.6943 magn: 0.6330 constr: 0.0000 atom: 21 charge: 7.6874 magn: 0.6529 constr: 0.0000 atom: 22 charge: 7.6897 magn: 0.6464 constr: 0.0000 atom: 23 charge: 7.6661 magn: 0.7011 constr: 0.0000 atom: 24 charge: 7.6706 magn: 0.7023 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7324 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7311 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6621 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6561 constr: 0.0000 atom: 29 charge: 7.6883 magn: 0.6180 constr: 0.0000 atom: 30 charge: 7.6880 magn: 0.6319 constr: 0.0000 atom: 31 charge: 7.6947 magn: 0.6192 constr: 0.0000 atom: 32 charge: 7.6928 magn: 0.6345 constr: 0.0000 atom: 33 charge: 7.6911 magn: 0.6465 constr: 0.0000 atom: 34 charge: 7.6888 magn: 0.6409 constr: 0.0000 atom: 35 charge: 7.6740 magn: 0.7120 constr: 0.0000 atom: 36 charge: 7.6663 magn: 0.6843 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7334 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7321 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6611 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6537 constr: 0.0000 atom: 41 charge: 7.6883 magn: 0.6198 constr: 0.0000 atom: 42 charge: 7.6883 magn: 0.6193 constr: 0.0000 atom: 43 charge: 7.6945 magn: 0.6178 constr: 0.0000 atom: 44 charge: 7.6936 magn: 0.6328 constr: 0.0000 atom: 45 charge: 7.6898 magn: 0.6459 constr: 0.0000 atom: 46 charge: 7.6915 magn: 0.6465 constr: 0.0000 atom: 47 charge: 7.6804 magn: 0.7085 constr: 0.0000 atom: 48 charge: 7.6794 magn: 0.7181 constr: 0.0000 atom: 49 charge: 0.8337 magn: 0.0030 constr: 0.0000 atom: 50 charge: 0.5159 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.1237 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5350 magn: 0.0010 constr: 0.0000 atom: 53 charge: 0.0828 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.4121 magn: -0.0004 constr: 0.0000 total cpu time spent up to now is 13420.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5864 -13.4977 -7.3287 -6.9954 -6.6835 -5.9643 -5.6733 -4.3689 -3.8621 -3.8492 -3.8487 -3.8419 -3.1731 -3.0834 -3.0816 -3.0753 -2.9845 -2.7373 -2.5962 -2.5900 -2.5811 -2.5806 -2.4041 -2.3782 -2.3760 -2.3211 -2.3202 -2.2982 -2.2595 -2.2593 -2.1758 -2.1752 -2.1728 -2.1006 -1.9247 -1.9155 -1.9083 -1.8765 -1.8762 -1.7017 -1.6396 -1.6321 -1.6317 -1.5686 -1.5260 -1.5254 -1.5221 -1.5014 -1.4986 -1.4896 -1.3791 -1.3764 -1.3751 -1.3677 -1.3537 -1.3400 -1.1755 -1.0882 -1.0871 -1.0871 -1.0800 -1.0733 -1.0722 -1.0677 -1.0646 -0.9451 -0.9380 -0.9368 -0.9335 -0.9319 -0.9311 -0.9136 -0.9134 -0.9086 -0.9018 -0.8585 -0.8538 -0.8533 -0.8471 -0.8275 -0.8262 -0.8251 -0.8054 -0.7216 -0.7213 -0.7203 -0.7175 -0.6443 -0.6182 -0.5530 -0.5492 -0.5485 -0.5240 -0.4956 -0.4939 -0.4882 -0.4804 -0.3559 -0.3514 -0.3490 -0.3446 -0.3236 -0.3029 -0.2971 -0.2791 -0.2669 -0.2106 -0.1993 -0.1968 -0.1954 -0.1905 -0.1885 -0.1832 -0.1774 -0.1441 -0.1341 -0.1278 -0.1206 -0.0954 -0.0835 -0.0682 -0.0646 -0.0638 0.0214 0.0277 0.0322 0.0347 0.0459 0.0498 0.0733 0.0859 0.1827 0.1847 0.1913 0.2100 0.2252 0.2253 0.3783 0.3851 0.3884 0.4089 0.4229 0.4769 0.4907 0.4913 0.4913 0.4914 0.4934 0.5019 0.5418 0.5458 0.5540 0.5622 0.5695 0.5771 0.5784 0.5925 0.5997 0.6552 0.6570 0.6869 0.7083 0.7113 0.7161 0.7466 0.7679 0.7689 0.7712 0.7821 0.8002 0.8066 0.8070 0.8083 0.8116 0.8346 0.8392 0.8687 0.8742 0.8852 0.8959 0.8986 0.8992 0.9111 0.9124 0.9620 0.9806 0.9832 0.9850 0.9957 1.0110 1.0120 1.0204 1.0370 1.0645 1.0662 1.0669 1.0731 1.1282 1.1599 1.1748 1.1831 1.2154 1.2182 1.2346 1.2350 1.2418 1.2425 1.2443 1.2455 1.2479 1.2555 1.3386 1.3915 1.3985 1.4013 1.4143 1.4349 1.4376 1.4401 1.4670 1.5048 1.5124 1.5500 1.5515 1.5797 1.5860 1.5867 1.5883 1.5970 1.6020 1.6029 1.6403 1.6404 1.6660 1.6734 1.6776 1.7324 1.7359 1.7399 1.7537 1.7552 1.7571 1.7631 1.7666 1.7731 1.7753 1.7891 1.8641 1.8643 1.8657 1.8679 1.8821 1.8831 1.8874 1.8885 1.9063 1.9114 1.9758 2.1464 2.1465 2.4866 2.4934 2.4969 2.5249 2.5397 2.5502 2.5618 2.6629 3.1133 3.1222 3.1290 3.1363 3.2294 3.2667 3.2804 3.3005 3.3038 3.6222 3.6312 3.6392 3.8495 4.3146 5.1373 5.1565 5.1815 5.2145 5.2589 5.2782 5.5276 6.0943 6.4428 6.5604 6.7075 6.7375 6.7463 6.8519 6.8787 6.8789 6.9139 7.0771 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5864 -13.4977 -7.3305 -6.9894 -6.3371 -5.9347 -5.3686 -5.3067 -4.4229 -4.0666 -3.6040 -3.5970 -3.2490 -3.0347 -2.9752 -2.9644 -2.9457 -2.8067 -2.7023 -2.6949 -2.6551 -2.6128 -2.4105 -2.3952 -2.3598 -2.2697 -2.2389 -2.1984 -2.1903 -2.0734 -2.0604 -2.0528 -2.0361 -1.9992 -1.8567 -1.8100 -1.7987 -1.7727 -1.7642 -1.7298 -1.7148 -1.7065 -1.6976 -1.6037 -1.5719 -1.5075 -1.4846 -1.4802 -1.4724 -1.4672 -1.4571 -1.4446 -1.4169 -1.3736 -1.3724 -1.3605 -1.3353 -1.3252 -1.2914 -1.2798 -1.2770 -1.2636 -1.2089 -1.1976 -1.1854 -1.1107 -1.0305 -1.0262 -0.9550 -0.9496 -0.9074 -0.9028 -0.8999 -0.8973 -0.8878 -0.8846 -0.8826 -0.8712 -0.8301 -0.7210 -0.7165 -0.6705 -0.6655 -0.6350 -0.6152 -0.6047 -0.5906 -0.5675 -0.5280 -0.5141 -0.4950 -0.4932 -0.4921 -0.4831 -0.4676 -0.4545 -0.4382 -0.4268 -0.3834 -0.3555 -0.3495 -0.2799 -0.2470 -0.2447 -0.2202 -0.2192 -0.2111 -0.2009 -0.1935 -0.1869 -0.1789 -0.1696 -0.1322 -0.1203 -0.0999 -0.0754 -0.0692 -0.0465 -0.0415 -0.0168 0.0041 0.0148 0.0199 0.0241 0.0265 0.0312 0.0650 0.0772 0.1256 0.1366 0.1479 0.1530 0.1618 0.1748 0.1847 0.1880 0.2165 0.2210 0.2334 0.3264 0.3343 0.3564 0.3628 0.3765 0.3812 0.3898 0.3942 0.3983 0.4042 0.4256 0.4349 0.4378 0.4682 0.4709 0.5371 0.5912 0.5953 0.6094 0.6209 0.6269 0.6355 0.6377 0.6453 0.6473 0.6513 0.6585 0.6740 0.7013 0.7836 0.7930 0.7996 0.8016 0.8433 0.8471 0.8559 0.8603 0.9180 0.9228 0.9238 0.9421 0.9577 0.9745 1.0010 1.0179 1.0226 1.0463 1.0476 1.0577 1.1116 1.1253 1.1458 1.1521 1.1566 1.1699 1.1825 1.1844 1.1953 1.2077 1.2132 1.2223 1.2371 1.2515 1.2742 1.2826 1.2851 1.2907 1.2962 1.3069 1.3172 1.3752 1.3829 1.3941 1.3994 1.4070 1.4102 1.4138 1.4216 1.4493 1.4680 1.4706 1.4970 1.5008 1.5058 1.5081 1.5479 1.5686 1.5723 1.5780 1.5794 1.5850 1.5998 1.6032 1.6080 1.6171 1.6264 1.6297 1.6444 1.6610 1.6653 1.6827 1.6848 1.6922 1.6956 1.6980 1.7000 1.7252 1.7254 1.7638 1.7690 1.7721 1.7753 1.7845 1.8055 1.8689 1.8847 1.8921 1.9213 1.9281 1.9863 2.1617 2.1667 2.2074 2.2145 2.3656 2.3684 2.4131 2.4487 2.4551 2.6426 2.8468 3.3979 3.4488 3.6088 3.6301 3.6493 3.7563 3.9541 4.0898 4.6219 4.6985 4.9607 4.9676 4.9832 5.0258 5.2179 5.2620 5.3983 5.6014 5.7600 6.0546 6.2814 6.4412 6.5509 6.7923 6.8491 6.9200 6.9720 7.0424 7.2115 7.2452 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5863 -13.4987 -7.3308 -6.9887 -6.0139 -5.8895 -5.0564 -5.0025 -4.9956 -4.1748 -4.1600 -4.1293 -3.7999 -3.4863 -3.1559 -3.0787 -2.8218 -2.6686 -2.4892 -2.4411 -2.4254 -2.1991 -2.1749 -2.1729 -2.1636 -2.1132 -2.0807 -2.0556 -2.0333 -2.0244 -1.9947 -1.9811 -1.9412 -1.9012 -1.7761 -1.7699 -1.7541 -1.7457 -1.7062 -1.7056 -1.6942 -1.6340 -1.6183 -1.6133 -1.6000 -1.5939 -1.5802 -1.5651 -1.5310 -1.5273 -1.5105 -1.5047 -1.4703 -1.4621 -1.4609 -1.4536 -1.4179 -1.3972 -1.3914 -1.3618 -1.3106 -1.3095 -1.1703 -1.1687 -1.1518 -1.1408 -1.1105 -1.0487 -1.0439 -1.0100 -0.9927 -0.9895 -0.9478 -0.9267 -0.9206 -0.8912 -0.8578 -0.8516 -0.7307 -0.7142 -0.7032 -0.6997 -0.6975 -0.6937 -0.6770 -0.6253 -0.6137 -0.6018 -0.6003 -0.5888 -0.5332 -0.5106 -0.5039 -0.5034 -0.4029 -0.3777 -0.3764 -0.3210 -0.2999 -0.2984 -0.2743 -0.2471 -0.2407 -0.2286 -0.2066 -0.2040 -0.1948 -0.1845 -0.1652 -0.1415 -0.1385 -0.1321 -0.1283 -0.1242 -0.0473 -0.0407 -0.0308 -0.0169 -0.0092 0.0017 0.0094 0.0177 0.0272 0.0367 0.0469 0.0704 0.0723 0.0850 0.0908 0.1041 0.1389 0.1454 0.1512 0.1592 0.1698 0.1870 0.2034 0.2087 0.2198 0.2341 0.2847 0.3293 0.3381 0.3391 0.3636 0.3751 0.3768 0.4149 0.4264 0.4329 0.4419 0.4471 0.4479 0.4493 0.4508 0.4799 0.4865 0.5418 0.5872 0.6020 0.6416 0.6523 0.6543 0.6641 0.6716 0.6877 0.6912 0.6945 0.7027 0.7058 0.7090 0.7423 0.7724 0.7972 0.8082 0.8223 0.8579 0.8674 0.8703 0.8722 0.8791 0.9525 0.9593 0.9610 0.9681 0.9850 1.0131 1.0385 1.0478 1.0534 1.0940 1.1008 1.1027 1.1107 1.1134 1.1183 1.1228 1.1258 1.1520 1.1671 1.1709 1.2146 1.2214 1.2771 1.2790 1.2880 1.2909 1.2964 1.3012 1.3309 1.3433 1.3519 1.3544 1.3559 1.3717 1.3843 1.3958 1.4049 1.4192 1.4223 1.4598 1.4868 1.5112 1.5234 1.5373 1.5406 1.5863 1.6075 1.6112 1.6265 1.6367 1.6432 1.6459 1.6490 1.6678 1.6765 1.6771 1.6830 1.6886 1.6987 1.7108 1.7362 1.7447 1.7518 1.7577 1.7628 1.7661 1.7677 1.7759 1.7861 1.7878 1.7917 1.7975 1.8014 1.8057 1.8336 1.8698 1.8777 1.8811 1.9513 2.3635 2.4387 2.4695 2.4724 2.6087 2.9464 3.1401 3.1647 3.5741 3.5808 3.7984 3.9004 3.9203 3.9414 4.1705 4.2069 4.2729 4.3045 4.3162 4.4458 4.4500 4.5572 5.3645 5.4287 5.5155 5.5266 5.5421 5.5905 5.6783 5.9355 5.9397 6.0637 6.1887 6.4338 6.4593 6.5619 6.6810 6.7745 6.8206 6.8432 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5863 -13.4987 -7.3289 -6.9912 -6.3358 -5.9181 -5.3712 -5.3105 -4.4289 -4.0712 -3.6002 -3.5968 -3.2669 -3.0119 -2.9750 -2.9608 -2.9461 -2.8164 -2.7019 -2.6948 -2.6581 -2.5991 -2.4106 -2.3959 -2.3560 -2.2700 -2.2462 -2.2007 -2.1923 -2.0738 -2.0613 -2.0531 -2.0360 -1.9922 -1.8530 -1.8107 -1.7986 -1.7728 -1.7646 -1.7298 -1.7200 -1.7077 -1.6987 -1.6026 -1.5760 -1.5091 -1.4849 -1.4811 -1.4721 -1.4657 -1.4553 -1.4451 -1.4168 -1.3733 -1.3722 -1.3621 -1.3349 -1.3249 -1.2909 -1.2815 -1.2764 -1.2650 -1.2110 -1.1972 -1.1859 -1.1107 -1.0308 -1.0255 -0.9556 -0.9512 -0.9076 -0.9029 -0.8993 -0.8969 -0.8887 -0.8843 -0.8822 -0.8721 -0.8295 -0.7216 -0.7183 -0.6699 -0.6654 -0.6349 -0.6151 -0.6007 -0.5907 -0.5581 -0.5253 -0.5199 -0.4947 -0.4935 -0.4894 -0.4813 -0.4664 -0.4592 -0.4379 -0.4296 -0.3829 -0.3544 -0.3492 -0.2805 -0.2478 -0.2458 -0.2216 -0.2192 -0.2132 -0.2016 -0.1911 -0.1853 -0.1795 -0.1730 -0.1311 -0.1224 -0.0973 -0.0752 -0.0685 -0.0462 -0.0419 -0.0143 0.0017 0.0149 0.0205 0.0237 0.0268 0.0297 0.0671 0.0737 0.1238 0.1373 0.1474 0.1526 0.1647 0.1753 0.1846 0.1879 0.2170 0.2224 0.2330 0.3257 0.3334 0.3566 0.3617 0.3767 0.3811 0.3896 0.3916 0.3988 0.4040 0.4231 0.4353 0.4381 0.4704 0.4738 0.5340 0.5916 0.6030 0.6099 0.6211 0.6240 0.6350 0.6401 0.6467 0.6475 0.6506 0.6567 0.6747 0.6971 0.7835 0.7932 0.7983 0.8005 0.8422 0.8451 0.8528 0.8699 0.9149 0.9226 0.9260 0.9421 0.9587 0.9743 1.0017 1.0206 1.0230 1.0407 1.0510 1.0578 1.1104 1.1252 1.1453 1.1532 1.1566 1.1687 1.1828 1.1869 1.1961 1.2072 1.2136 1.2219 1.2306 1.2514 1.2732 1.2827 1.2853 1.2901 1.2960 1.3057 1.3173 1.3736 1.3819 1.3910 1.3995 1.4070 1.4103 1.4137 1.4208 1.4458 1.4711 1.4753 1.4977 1.5002 1.5060 1.5085 1.5474 1.5698 1.5722 1.5777 1.5794 1.5855 1.5987 1.6013 1.6089 1.6177 1.6269 1.6307 1.6433 1.6598 1.6662 1.6813 1.6840 1.6913 1.6953 1.6978 1.6999 1.7224 1.7254 1.7637 1.7692 1.7723 1.7753 1.7863 1.8077 1.8664 1.8858 1.8927 1.9213 1.9309 1.9865 2.1609 2.1689 2.2079 2.2136 2.3617 2.3731 2.4037 2.4497 2.4610 2.6389 2.8485 3.4086 3.4347 3.6128 3.6218 3.6442 3.7444 3.9427 4.0876 4.6367 4.6826 4.9639 4.9666 4.9801 5.0199 5.1488 5.2885 5.3920 5.5964 5.7699 6.0543 6.2314 6.4234 6.5451 6.7856 6.8883 6.9220 6.9640 7.0820 7.2240 7.2469 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5863 -13.4986 -7.3306 -6.9887 -6.0111 -5.8927 -5.0590 -5.0014 -4.9948 -4.1714 -4.1586 -4.1305 -3.8040 -3.4894 -3.1427 -3.0780 -2.8397 -2.6647 -2.4872 -2.4416 -2.4226 -2.1986 -2.1748 -2.1732 -2.1639 -2.1110 -2.0804 -2.0583 -2.0327 -2.0247 -1.9953 -1.9792 -1.9412 -1.9012 -1.7758 -1.7697 -1.7542 -1.7453 -1.7067 -1.7055 -1.6940 -1.6335 -1.6180 -1.6128 -1.5989 -1.5946 -1.5830 -1.5656 -1.5298 -1.5268 -1.5105 -1.5056 -1.4716 -1.4622 -1.4608 -1.4537 -1.4168 -1.3983 -1.3915 -1.3619 -1.3109 -1.3097 -1.1710 -1.1681 -1.1519 -1.1394 -1.1106 -1.0498 -1.0424 -1.0104 -0.9955 -0.9900 -0.9422 -0.9244 -0.9220 -0.8913 -0.8597 -0.8516 -0.7280 -0.7207 -0.7035 -0.6994 -0.6981 -0.6941 -0.6780 -0.6268 -0.6147 -0.6029 -0.5995 -0.5890 -0.5308 -0.5056 -0.5038 -0.4998 -0.4090 -0.3774 -0.3764 -0.3205 -0.3023 -0.2960 -0.2746 -0.2482 -0.2386 -0.2268 -0.2078 -0.2044 -0.1950 -0.1841 -0.1661 -0.1426 -0.1364 -0.1325 -0.1272 -0.1243 -0.0440 -0.0374 -0.0345 -0.0191 -0.0153 0.0084 0.0147 0.0157 0.0269 0.0389 0.0466 0.0692 0.0730 0.0821 0.0881 0.1032 0.1382 0.1457 0.1503 0.1581 0.1743 0.1882 0.2034 0.2087 0.2198 0.2355 0.2840 0.3317 0.3353 0.3394 0.3633 0.3747 0.3762 0.4142 0.4302 0.4354 0.4403 0.4465 0.4484 0.4495 0.4527 0.4773 0.4841 0.5389 0.5842 0.6032 0.6352 0.6515 0.6536 0.6641 0.6785 0.6867 0.6924 0.6966 0.7045 0.7058 0.7122 0.7434 0.7725 0.7952 0.8062 0.8237 0.8588 0.8668 0.8693 0.8714 0.8815 0.9515 0.9595 0.9619 0.9718 0.9796 1.0117 1.0388 1.0473 1.0536 1.0916 1.0993 1.1026 1.1115 1.1139 1.1185 1.1228 1.1264 1.1510 1.1643 1.1710 1.2154 1.2210 1.2785 1.2795 1.2887 1.2934 1.2971 1.3037 1.3314 1.3495 1.3523 1.3546 1.3567 1.3675 1.3846 1.3948 1.4042 1.4127 1.4212 1.4595 1.4850 1.5113 1.5237 1.5388 1.5420 1.5868 1.6078 1.6103 1.6232 1.6365 1.6430 1.6464 1.6494 1.6699 1.6758 1.6778 1.6828 1.6887 1.6984 1.7106 1.7354 1.7454 1.7523 1.7586 1.7629 1.7659 1.7674 1.7759 1.7850 1.7886 1.7908 1.7984 1.8011 1.8068 1.8329 1.8703 1.8788 1.8799 1.9475 2.3646 2.4399 2.4681 2.4728 2.6090 2.9376 3.1410 3.1624 3.5769 3.5790 3.8063 3.9024 3.9213 3.9644 4.1727 4.1990 4.2784 4.3035 4.3221 4.4432 4.4495 4.5135 5.3878 5.4489 5.5141 5.5268 5.5431 5.5755 5.7363 5.9289 5.9384 6.0339 6.1684 6.4296 6.4637 6.5008 6.6945 6.7993 6.8270 6.8612 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5778 -13.4951 -7.3270 -6.9917 -6.7319 -5.9752 -5.7122 -4.4012 -3.8680 -3.8581 -3.8573 -3.8508 -3.1379 -3.0622 -3.0603 -3.0543 -2.9336 -2.6242 -2.2597 -2.2578 -2.2371 -2.2357 -2.1245 -2.0720 -2.0715 -2.0642 -2.0631 -2.0607 -2.0332 -2.0271 -2.0240 -1.9910 -1.9902 -1.9555 -1.5376 -1.5113 -1.3998 -1.3709 -1.3321 -1.3316 -1.3211 -1.2965 -1.2964 -1.2089 -1.2083 -1.2059 -1.1563 -1.0155 -1.0123 -1.0102 -1.0071 -0.9900 -0.9346 -0.9336 -0.9248 -0.8517 -0.6997 -0.6931 -0.6909 -0.6827 -0.5799 -0.5249 -0.5000 -0.4961 -0.4958 -0.4912 -0.3971 -0.3951 -0.3877 -0.3859 -0.3840 -0.3790 -0.3762 -0.3726 -0.3719 -0.3647 -0.3177 -0.3103 -0.3054 -0.2723 -0.2442 -0.2439 -0.2431 -0.2378 -0.1695 -0.1692 -0.1691 -0.1678 -0.0485 -0.0439 -0.0431 -0.0303 -0.0178 -0.0137 -0.0112 -0.0050 -0.0035 0.1653 0.1678 0.1972 0.1982 0.2437 0.2589 0.2656 0.2718 0.3285 0.3359 0.3521 0.3573 0.3791 0.3816 0.3837 0.3843 0.3917 0.4571 0.4671 0.4697 0.4755 0.4937 0.4981 0.5747 0.5898 0.5992 0.6013 0.6041 0.6063 0.6077 0.6685 0.6704 0.6831 0.6962 0.7955 0.8054 0.8105 0.8210 0.8225 0.8330 0.8388 0.8473 0.9344 0.9346 1.0237 1.0778 1.1414 1.1534 1.1624 1.1721 1.1769 1.1852 1.1968 1.2060 1.2067 1.2068 1.2077 1.2359 1.2395 1.2479 1.2656 1.2661 1.2859 1.2879 1.2967 1.3333 1.3653 1.3686 1.3707 1.3717 1.3771 1.3783 1.4073 1.4384 1.4446 1.4605 1.4808 1.4833 1.4926 1.5098 1.5139 1.5142 1.5196 1.5514 1.5659 1.5681 1.5727 1.6091 1.6109 1.6112 1.6130 1.6262 1.6450 1.6566 1.6606 1.6685 1.6977 1.7136 1.7138 1.7145 1.7332 1.7726 1.7781 1.8178 1.8223 1.8318 1.8423 1.8560 1.9151 1.9434 1.9513 1.9693 1.9743 1.9759 1.9793 1.9850 1.9862 1.9923 1.9963 2.0109 2.0598 2.0618 2.0648 2.1168 2.1499 2.1845 2.2609 2.3098 2.3123 2.3354 2.3603 2.3608 2.3623 2.3726 2.3800 2.3830 2.3864 2.3914 2.3956 2.4003 2.4152 2.4161 2.4408 2.4410 2.4924 2.5145 2.5184 2.5198 2.5229 2.5254 2.5364 2.6052 2.6318 2.6467 2.6480 2.6646 2.6672 2.6736 2.6756 2.6766 2.6805 2.8127 2.8446 2.8521 2.8845 2.9539 2.9834 3.0563 3.0695 3.0724 3.1047 3.3110 3.5257 3.5384 3.5427 3.6058 3.7641 3.7682 3.7708 3.7843 4.0518 4.0607 4.0695 4.2157 4.3351 5.1655 5.1865 5.2459 5.4378 5.4826 5.5117 5.7432 6.0880 6.5234 6.5747 6.7931 6.8232 6.8469 6.9490 7.0501 7.0763 7.0763 7.1083 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5778 -13.4952 -7.3288 -6.9839 -6.3859 -5.9387 -5.4135 -5.3501 -4.4560 -4.0924 -3.5956 -3.5896 -3.2396 -2.9647 -2.8909 -2.8833 -2.8776 -2.7167 -2.5718 -2.4883 -2.4844 -2.4341 -2.0922 -2.0871 -2.0618 -2.0478 -2.0094 -1.9142 -1.8775 -1.8329 -1.8159 -1.8039 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1.3570 1.3627 1.3706 1.3897 1.4042 1.4101 1.4238 1.4332 1.4643 1.4803 1.5063 1.5470 1.5627 1.5658 1.5708 1.5845 1.6063 1.6512 1.6645 1.6658 1.6829 1.6879 1.7017 1.7286 1.7328 1.7603 1.7827 1.8129 1.8166 1.8472 1.8581 1.8592 1.8680 1.8936 1.9157 1.9196 1.9299 1.9576 1.9600 1.9833 1.9862 2.0057 2.0253 2.0328 2.0464 2.0506 2.0550 2.0619 2.0654 2.0693 2.0776 2.1089 2.1495 2.1578 2.2011 2.2036 2.2118 2.2157 2.2250 2.2474 2.2523 2.2577 2.2642 2.2752 2.2809 2.2833 2.2956 2.3025 2.3145 2.3343 2.3669 2.3737 2.3841 2.4061 2.4190 2.4291 2.4317 2.4404 2.4421 2.4479 2.4599 2.4834 2.4902 2.5218 2.5268 2.5329 2.5487 2.6013 2.6502 2.6721 2.6781 2.7171 2.7717 2.7753 2.7891 2.8004 2.8057 2.9042 2.9151 2.9174 2.9730 3.0131 3.1415 3.3117 3.6699 3.7303 3.8177 3.9956 4.0005 4.0258 4.2286 4.4576 4.8367 4.9280 5.0794 5.2172 5.2969 5.3097 5.3939 5.4662 5.5618 5.7610 5.9373 6.1708 6.3265 6.4517 6.7424 6.8684 6.9132 7.0073 7.0598 7.1409 7.3584 7.4170 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5776 -13.4962 -7.3291 -6.9831 -6.0534 -5.8987 -5.0972 -5.0405 -5.0338 -4.1913 -4.1773 -4.1395 -3.8116 -3.4351 -3.1037 -3.0282 -2.6882 -2.5137 -2.3572 -2.2718 -2.2560 -1.8614 -1.8594 -1.8517 -1.8467 -1.8257 -1.7893 -1.7745 -1.7616 -1.7339 -1.7248 -1.6855 -1.6378 -1.6072 -1.3692 -1.3654 -1.3533 -1.3377 -1.3226 -1.3198 -1.2468 -1.2351 -1.1976 -1.1714 -1.1697 -1.1458 -1.1371 -1.1122 -1.1077 -1.1018 -1.0929 -1.0616 -0.9836 -0.9828 -0.9637 -0.9412 -0.9178 -0.9139 -0.9087 -0.8298 -0.7866 -0.7838 -0.7813 -0.7320 -0.7298 -0.7029 -0.6427 -0.5972 -0.5901 -0.5638 -0.4725 -0.4657 -0.4472 -0.4233 -0.4184 -0.3763 -0.3722 -0.3692 -0.3152 -0.2928 -0.2695 -0.2250 -0.2216 -0.2139 -0.1654 -0.1522 -0.0691 -0.0669 -0.0200 -0.0169 0.0192 0.0203 0.0722 0.0726 0.1411 0.1847 0.2086 0.2130 0.2252 0.2361 0.2543 0.2570 0.2739 0.2753 0.3051 0.3541 0.3707 0.3729 0.3775 0.3958 0.3990 0.4003 0.4066 0.4146 0.4490 0.4655 0.5114 0.5902 0.5992 0.6019 0.6139 0.6180 0.6520 0.6636 0.6671 0.6837 0.6926 0.6960 0.7138 0.7184 0.7773 0.7829 0.8099 0.8127 0.8200 0.8358 0.8443 0.8459 0.8495 0.8632 0.8904 0.9462 0.9694 0.9731 0.9790 0.9877 0.9942 1.0051 1.0148 1.0180 1.0271 1.0515 1.0592 1.0726 1.1080 1.1113 1.1144 1.1334 1.2245 1.2362 1.2713 1.2731 1.2878 1.2989 1.3137 1.3182 1.3186 1.3261 1.3409 1.3668 1.3685 1.4165 1.4295 1.4414 1.4428 1.4569 1.4837 1.5072 1.5113 1.5147 1.5191 1.5738 1.5810 1.5850 1.5938 1.5985 1.6134 1.6860 1.7229 1.7278 1.7311 1.7323 1.7473 1.7675 1.7753 1.7803 1.7926 1.7984 1.8033 1.8220 1.8263 1.8685 1.8967 1.9136 1.9162 1.9463 1.9505 1.9585 1.9895 2.0088 2.0125 2.0153 2.0241 2.0284 2.0506 2.0527 2.0631 2.0734 2.0934 2.1001 2.1204 2.1567 2.1606 2.1784 2.2332 2.2464 2.2634 2.2894 2.3104 2.3358 2.3408 2.3504 2.3587 2.3660 2.3764 2.3908 2.3922 2.3939 2.3988 2.4091 2.4314 2.4758 2.4823 2.4904 2.4983 2.5107 2.5162 2.5197 2.5290 2.5360 2.5386 2.5534 2.5601 2.5727 2.5766 2.5996 2.6035 2.6461 2.6542 2.6717 2.8835 2.8977 3.0083 3.0101 3.0365 3.3187 3.5816 3.6065 4.0263 4.0388 4.0900 4.2221 4.2961 4.3141 4.4808 4.5206 4.5348 4.5459 4.5572 4.7073 4.7170 4.7695 5.4762 5.5660 5.7202 5.7579 5.7758 5.7877 5.8713 6.1429 6.2067 6.2096 6.2871 6.5885 6.6601 6.6803 6.7387 6.8197 7.0044 7.0265 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5777 -13.4962 -7.3271 -6.9859 -6.3847 -5.9207 -5.4161 -5.3544 -4.4622 -4.0972 -3.5918 -3.5894 -3.2574 -2.9389 -2.8908 -2.8816 -2.8779 -2.7305 -2.5668 -2.4868 -2.4843 -2.4274 -2.0924 -2.0870 -2.0621 -2.0484 -2.0213 -1.9140 -1.8755 -1.8342 -1.8111 -1.8012 -1.6684 -1.6487 -1.4898 -1.3836 -1.3727 -1.3645 -1.3546 -1.3388 -1.2614 -1.2226 -1.2154 -1.2130 -1.1950 -1.1884 -1.1403 -1.0194 -1.0095 -0.9624 -0.9564 -0.9437 -0.9193 -0.9163 -0.9143 -0.9093 -0.8980 -0.8487 -0.8474 -0.8242 -0.8129 -0.8092 -0.7432 -0.6385 -0.6156 -0.5588 -0.5200 -0.4974 -0.4902 -0.4769 -0.4627 -0.4272 -0.4254 -0.4003 -0.3820 -0.3781 -0.3715 -0.3641 -0.3384 -0.2670 -0.1523 -0.1311 -0.1294 -0.1038 -0.0936 -0.0906 -0.0712 -0.0562 -0.0150 -0.0088 -0.0020 0.0153 0.0344 0.0354 0.0386 0.0432 0.1261 0.1274 0.1582 0.1821 0.2885 0.2995 0.3114 0.3169 0.3227 0.3286 0.3443 0.3487 0.3730 0.3754 0.3842 0.3862 0.4293 0.4483 0.4668 0.4937 0.4955 0.4966 0.5482 0.5568 0.5875 0.5894 0.5968 0.5995 0.6321 0.6469 0.6550 0.6700 0.6743 0.6948 0.7731 0.7978 0.8007 0.8197 0.8316 0.8359 0.8406 0.8755 0.9406 0.9443 0.9452 0.9762 0.9916 1.0010 1.0031 1.0134 1.0355 1.0379 1.0468 1.0501 1.0629 1.0850 1.1053 1.1149 1.1242 1.1901 1.2007 1.2118 1.2140 1.2190 1.2329 1.2626 1.2636 1.2682 1.2827 1.2897 1.3605 1.3621 1.3666 1.3893 1.4033 1.4100 1.4265 1.4361 1.4643 1.4795 1.5051 1.5471 1.5625 1.5651 1.5722 1.5843 1.6055 1.6464 1.6645 1.6658 1.6819 1.6896 1.7019 1.7289 1.7323 1.7610 1.7836 1.8131 1.8169 1.8402 1.8576 1.8593 1.8690 1.8928 1.9163 1.9181 1.9306 1.9563 1.9614 1.9807 1.9866 2.0020 2.0250 2.0317 2.0463 2.0490 2.0528 2.0611 2.0671 2.0694 2.0816 2.1104 2.1475 2.1613 2.2010 2.2042 2.2127 2.2152 2.2254 2.2463 2.2516 2.2569 2.2650 2.2717 2.2830 2.2874 2.2929 2.3018 2.3148 2.3350 2.3664 2.3742 2.3802 2.4062 2.4189 2.4294 2.4314 2.4403 2.4421 2.4477 2.4597 2.4834 2.4915 2.5220 2.5274 2.5344 2.5487 2.6005 2.6495 2.6729 2.6792 2.7171 2.7709 2.7763 2.7892 2.8003 2.8051 2.8995 2.9146 2.9195 2.9716 3.0185 3.1372 3.3134 3.6784 3.7186 3.8178 3.9731 3.9973 4.0307 4.2150 4.4572 4.8516 4.9117 5.0774 5.2181 5.2946 5.3057 5.3242 5.4963 5.5702 5.7458 5.9350 6.1714 6.3041 6.4235 6.7374 6.8903 6.9065 6.9977 7.0829 7.2209 7.3450 7.4083 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5776 -13.4961 -7.3289 -6.9831 -6.0514 -5.9012 -5.0999 -5.0394 -5.0327 -4.1880 -4.1756 -4.1407 -3.8157 -3.4386 -3.0898 -3.0275 -2.7094 -2.5086 -2.3524 -2.2723 -2.2528 -1.8614 -1.8590 -1.8514 -1.8466 -1.8291 -1.7895 -1.7742 -1.7605 -1.7348 -1.7242 -1.6834 -1.6378 -1.6072 -1.3693 -1.3651 -1.3529 -1.3377 -1.3233 -1.3189 -1.2459 -1.2313 -1.2024 -1.1716 -1.1705 -1.1459 -1.1389 -1.1122 -1.1074 -1.1025 -1.0931 -1.0598 -0.9837 -0.9826 -0.9641 -0.9406 -0.9171 -0.9155 -0.9085 -0.8298 -0.7868 -0.7842 -0.7818 -0.7328 -0.7307 -0.7008 -0.6426 -0.5940 -0.5840 -0.5706 -0.4736 -0.4665 -0.4465 -0.4234 -0.4189 -0.3768 -0.3725 -0.3706 -0.3153 -0.2914 -0.2707 -0.2258 -0.2212 -0.2155 -0.1706 -0.1443 -0.0699 -0.0650 -0.0199 -0.0173 0.0185 0.0209 0.0721 0.0725 0.1401 0.1846 0.2072 0.2131 0.2259 0.2375 0.2546 0.2571 0.2740 0.2765 0.3049 0.3530 0.3706 0.3722 0.3757 0.3952 0.4001 0.4011 0.4078 0.4149 0.4523 0.4616 0.5125 0.5892 0.5994 0.6025 0.6070 0.6272 0.6504 0.6669 0.6703 0.6820 0.6920 0.6926 0.7122 0.7209 0.7776 0.7861 0.8078 0.8129 0.8222 0.8359 0.8444 0.8465 0.8493 0.8660 0.8840 0.9403 0.9689 0.9726 0.9806 0.9870 0.9906 1.0081 1.0157 1.0183 1.0270 1.0540 1.0660 1.0693 1.1076 1.1122 1.1149 1.1336 1.2211 1.2380 1.2679 1.2713 1.2821 1.3036 1.3142 1.3191 1.3206 1.3247 1.3469 1.3669 1.3686 1.4161 1.4229 1.4416 1.4431 1.4577 1.4844 1.5062 1.5124 1.5155 1.5183 1.5746 1.5825 1.5856 1.5892 1.5980 1.6104 1.6792 1.7236 1.7274 1.7299 1.7342 1.7450 1.7689 1.7769 1.7804 1.7945 1.7975 1.8043 1.8227 1.8280 1.8697 1.8970 1.9146 1.9174 1.9507 1.9553 1.9593 1.9895 2.0086 2.0116 2.0161 2.0223 2.0261 2.0380 2.0600 2.0633 2.0734 2.0914 2.0990 2.1202 2.1569 2.1611 2.1781 2.2353 2.2467 2.2635 2.2882 2.3110 2.3351 2.3427 2.3510 2.3610 2.3652 2.3765 2.3906 2.3924 2.3939 2.3973 2.4089 2.4311 2.4764 2.4824 2.4902 2.4986 2.5096 2.5160 2.5196 2.5290 2.5363 2.5395 2.5519 2.5617 2.5725 2.5771 2.5962 2.6033 2.6466 2.6542 2.6677 2.8844 2.9029 3.0082 3.0092 3.0332 3.3125 3.5826 3.6044 4.0285 4.0373 4.0981 4.2445 4.3005 4.3142 4.4816 4.5251 4.5300 4.5492 4.5517 4.6968 4.7158 4.7424 5.4844 5.5875 5.7403 5.7626 5.7738 5.7902 5.9028 6.1151 6.2042 6.2100 6.2704 6.5232 6.6595 6.6690 6.7457 6.8423 7.0164 7.0338 the Fermi energy is 2.3250 ev ! total energy = -4875.93585737 Ry Harris-Foulkes estimate = -4875.93585737 Ry estimated scf accuracy < 7.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70898.74496724 Ry hartree contribution = 35986.38146467 Ry xc contribution = -2022.16369016 Ry ewald contribution = 32060.91492357 Ry Dispersion Correction = -2.26221299 Ry smearing contrib. (-TS) = -0.06137521 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 47 iterations negative rho (up, down): 6.243E-04 4.926E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000446 0.00034256 0.00788705 atom 2 type 1 force = -0.00041018 -0.00000125 0.00782217 atom 3 type 1 force = -0.00012934 0.00007917 0.00600558 atom 4 type 1 force = -0.00002413 -0.00002318 0.00719739 atom 5 type 1 force = -0.00096004 0.00111048 -0.01575158 atom 6 type 1 force = -0.00132959 0.00068539 -0.01579355 atom 7 type 1 force = -0.00016505 -0.00069269 0.00135092 atom 8 type 1 force = -0.00037936 0.00041335 0.00031282 atom 9 type 1 force = 0.00011036 -0.00057480 -0.00106054 atom 10 type 1 force = 0.00028512 0.00046879 -0.00028120 atom 11 type 1 force = 0.00107056 -0.00038817 -0.00041146 atom 12 type 1 force = 0.00059821 -0.00071694 0.00098927 atom 13 type 1 force = -0.00002877 -0.00034258 0.00786771 atom 14 type 1 force = 0.00023628 0.00002727 0.00786256 atom 15 type 1 force = -0.00015026 -0.00005152 0.00604608 atom 16 type 1 force = -0.00002371 0.00012313 0.00614054 atom 17 type 1 force = -0.00136065 0.00052868 -0.01572913 atom 18 type 1 force = -0.00084282 0.00066415 -0.01559339 atom 19 type 1 force = 0.00067452 0.00093447 0.00047208 atom 20 type 1 force = -0.00038389 -0.00003370 0.00010003 atom 21 type 1 force = 0.00113276 -0.00101252 0.00013996 atom 22 type 1 force = 0.00007606 -0.00031148 0.00032424 atom 23 type 1 force = -0.00024819 -0.00059760 0.00009298 atom 24 type 1 force = -0.00009689 -0.00080539 0.00143302 atom 25 type 1 force = 0.00000296 -0.00027912 0.00789699 atom 26 type 1 force = 0.00033473 0.00002711 0.00784576 atom 27 type 1 force = 0.00001600 0.00007397 0.00616206 atom 28 type 1 force = -0.00002699 -0.00000685 0.00611616 atom 29 type 1 force = -0.00133527 0.00035212 -0.01551469 atom 30 type 1 force = -0.00113635 0.00107475 -0.01574089 atom 31 type 1 force = -0.00005266 -0.00115109 -0.00002139 atom 32 type 1 force = 0.00092990 0.00109370 0.00125199 atom 33 type 1 force = 0.00077924 0.00006502 -0.00158627 atom 34 type 1 force = 0.00099921 -0.00036645 -0.00009084 atom 35 type 1 force = 0.00023586 -0.00056496 0.00143643 atom 36 type 1 force = -0.00006804 -0.00014009 0.00094558 atom 37 type 1 force = -0.00000189 0.00026493 0.00782567 atom 38 type 1 force = -0.00027521 0.00004378 0.00790111 atom 39 type 1 force = 0.00000486 -0.00003156 0.00604136 atom 40 type 1 force = -0.00006505 0.00010584 0.00617836 atom 41 type 1 force = -0.00126985 0.00054261 -0.01562387 atom 42 type 1 force = -0.00141073 0.00057450 -0.01568536 atom 43 type 1 force = -0.00014291 -0.00012869 0.00045077 atom 44 type 1 force = 0.00041849 0.00031529 0.00077668 atom 45 type 1 force = -0.00039646 0.00008997 0.00030856 atom 46 type 1 force = -0.00044483 0.00069646 0.00001259 atom 47 type 1 force = 0.00198041 -0.00130850 -0.00128115 atom 48 type 1 force = 0.00073325 0.00005988 0.00046954 atom 49 type 2 force = 0.00008208 0.00021769 0.00070406 atom 50 type 2 force = 0.00240907 0.00208981 0.00121182 atom 51 type 3 force = -0.00040173 0.00106269 0.00037036 atom 52 type 3 force = 0.00149361 -0.00034698 0.00072504 atom 53 type 3 force = -0.00136470 -0.00281082 0.00349791 atom 54 type 3 force = 0.00032646 -0.00144062 -0.00000793 Total force = 0.008868 Total SCF correction = 0.000021 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.243E-04 4.926E-04 total stress (Ry/bohr**3) (kbar) P= -26.54 -0.00024300 0.00000035 0.00000948 -35.75 0.05 1.39 0.00000035 -0.00024417 -0.00000689 0.05 -35.92 -1.01 0.00000948 -0.00000689 -0.00005403 1.39 -1.01 -7.95 number of scf cycles = 76 number of bfgs steps = 75 energy old = -4875.9357188184 Ry energy new = -4875.9358573718 Ry CASE: energy _new < energy _old new trust radius = 0.0445177001 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.753146153 3.525516950 5.201320523 Ni 3.509623260 1.765748181 5.200126313 Ni 3.500116288 3.518271635 6.918850393 Ni 1.755357861 1.779450005 6.915082011 Ni 1.718173009 3.562464899 8.578443801 Ni 3.498447902 1.796341983 8.672656346 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.749954178 7.040812694 5.200885106 Ni 3.511746962 5.284787694 5.199877445 Ni 3.499999150 7.061267000 6.912794054 Ni 1.749590562 5.287596627 6.897167423 Ni 1.715579584 7.034427245 8.563916333 Ni 3.499791712 5.302178723 8.581551036 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.267973802 3.528379588 5.201915455 Ni 7.024932383 1.766972102 5.198636089 Ni 7.015149921 3.527801712 6.906409402 Ni 5.239771215 1.775141309 6.910870632 Ni 5.271876842 3.546121729 8.578046019 Ni 7.008846485 1.771913814 8.571508935 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.266034428 7.041969370 5.202501754 Ni 7.023542845 5.281737359 5.200503555 Ni 7.015741444 7.050789219 6.895737070 Ni 5.254756040 5.285256557 6.902912615 Ni 5.267277297 7.042003186 8.572940861 Ni 7.006838426 5.297148826 8.583384770 N 3.429581324 1.547433141 10.654760922 N 2.264273785 2.122311501 11.311845183 H 4.269889207 1.976500566 11.055519637 H 3.487171988 0.525222820 10.779460558 H 2.082305862 1.591817025 12.171471171 H 1.476608605 1.946361971 10.664814002 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001037 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001036 negative rho (up, down): 6.645E-04 4.962E-04 total cpu time spent up to now is 13453.3 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 1.471E-03 1.322E-03 total cpu time spent up to now is 13474.7 secs total energy = -4875.93593265 Ry Harris-Foulkes estimate = -4875.93603339 Ry estimated scf accuracy < 0.00055480 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 negative rho (up, down): 1.271E-03 1.117E-03 total cpu time spent up to now is 13482.9 secs total energy = -4875.93556346 Ry Harris-Foulkes estimate = -4875.93632080 Ry estimated scf accuracy < 0.04916345 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.1 negative rho (up, down): 1.133E-03 9.754E-04 total cpu time spent up to now is 13490.0 secs total energy = -4875.93575568 Ry Harris-Foulkes estimate = -4875.93616964 Ry estimated scf accuracy < 0.03642771 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.0 negative rho (up, down): 1.039E-03 8.794E-04 total cpu time spent up to now is 13497.1 secs total energy = -4875.93591164 Ry Harris-Foulkes estimate = -4875.93603090 Ry estimated scf accuracy < 0.00480826 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.0 negative rho (up, down): 8.993E-04 7.512E-04 total cpu time spent up to now is 13504.3 secs total energy = -4875.93595254 Ry Harris-Foulkes estimate = -4875.93599947 Ry estimated scf accuracy < 0.00088135 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 negative rho (up, down): 8.060E-04 6.717E-04 total cpu time spent up to now is 13512.2 secs total energy = -4875.93592614 Ry Harris-Foulkes estimate = -4875.93603602 Ry estimated scf accuracy < 0.00184113 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 negative rho (up, down): 7.572E-04 6.216E-04 total cpu time spent up to now is 13520.2 secs total energy = -4875.93597802 Ry Harris-Foulkes estimate = -4875.93599495 Ry estimated scf accuracy < 0.00029917 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.06E-08, avg # of iterations = 1.0 negative rho (up, down): 7.201E-04 5.857E-04 total cpu time spent up to now is 13527.3 secs total energy = -4875.93598902 Ry Harris-Foulkes estimate = -4875.93599095 Ry estimated scf accuracy < 0.00004838 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.79E-09, avg # of iterations = 1.0 negative rho (up, down): 6.932E-04 5.622E-04 total cpu time spent up to now is 13534.4 secs total energy = -4875.93598874 Ry Harris-Foulkes estimate = -4875.93599673 Ry estimated scf accuracy < 0.00017108 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.79E-09, avg # of iterations = 2.0 negative rho (up, down): 6.747E-04 5.402E-04 total cpu time spent up to now is 13542.2 secs total energy = -4875.93599214 Ry Harris-Foulkes estimate = -4875.93599511 Ry estimated scf accuracy < 0.00003638 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.36E-09, avg # of iterations = 1.0 negative rho (up, down): 6.600E-04 5.280E-04 total cpu time spent up to now is 13549.3 secs total energy = -4875.93599441 Ry Harris-Foulkes estimate = -4875.93599500 Ry estimated scf accuracy < 0.00001874 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 2.0 negative rho (up, down): 6.499E-04 5.179E-04 total cpu time spent up to now is 13557.2 secs total energy = -4875.93599416 Ry Harris-Foulkes estimate = -4875.93599624 Ry estimated scf accuracy < 0.00005575 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 1.0 negative rho (up, down): 6.428E-04 5.111E-04 total cpu time spent up to now is 13564.4 secs total energy = -4875.93599290 Ry Harris-Foulkes estimate = -4875.93599856 Ry estimated scf accuracy < 0.00067105 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 1.0 negative rho (up, down): 6.374E-04 5.055E-04 total cpu time spent up to now is 13571.4 secs total energy = -4875.93599592 Ry Harris-Foulkes estimate = -4875.93599612 Ry estimated scf accuracy < 0.00000636 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.0 negative rho (up, down): 6.336E-04 5.017E-04 total cpu time spent up to now is 13578.6 secs total energy = -4875.93599575 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 0.00003028 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.987E-04 total cpu time spent up to now is 13585.7 secs total energy = -4875.93599606 Ry Harris-Foulkes estimate = -4875.93599662 Ry estimated scf accuracy < 0.00002345 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.0 negative rho (up, down): 6.290E-04 4.975E-04 total cpu time spent up to now is 13592.8 secs total energy = -4875.93599620 Ry Harris-Foulkes estimate = -4875.93599670 Ry estimated scf accuracy < 0.00001147 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.0 negative rho (up, down): 6.275E-04 4.962E-04 total cpu time spent up to now is 13599.8 secs total energy = -4875.93599651 Ry Harris-Foulkes estimate = -4875.93599655 Ry estimated scf accuracy < 0.00000124 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 1.0 negative rho (up, down): 6.265E-04 4.953E-04 total cpu time spent up to now is 13606.9 secs total energy = -4875.93599657 Ry Harris-Foulkes estimate = -4875.93599658 Ry estimated scf accuracy < 0.00000045 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.14E-11, avg # of iterations = 2.0 negative rho (up, down): 6.258E-04 4.948E-04 total cpu time spent up to now is 13614.8 secs total energy = -4875.93599656 Ry Harris-Foulkes estimate = -4875.93599666 Ry estimated scf accuracy < 0.00000244 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.942E-04 total cpu time spent up to now is 13621.9 secs total energy = -4875.93599663 Ry Harris-Foulkes estimate = -4875.93599663 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-11, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.936E-04 total cpu time spent up to now is 13629.0 secs total energy = -4875.93599664 Ry Harris-Foulkes estimate = -4875.93599665 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.932E-04 total cpu time spent up to now is 13636.2 secs total energy = -4875.93599658 Ry Harris-Foulkes estimate = -4875.93599673 Ry estimated scf accuracy < 0.00001555 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 13643.3 secs total energy = -4875.93599664 Ry Harris-Foulkes estimate = -4875.93599669 Ry estimated scf accuracy < 0.00000221 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.930E-04 total cpu time spent up to now is 13650.4 secs total energy = -4875.93599667 Ry Harris-Foulkes estimate = -4875.93599667 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.929E-04 total cpu time spent up to now is 13657.5 secs total energy = -4875.93599666 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.928E-04 total cpu time spent up to now is 13664.6 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599667 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.928E-04 total cpu time spent up to now is 13671.7 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.90E-12, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.927E-04 total cpu time spent up to now is 13678.9 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-12, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.926E-04 total cpu time spent up to now is 13686.0 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-12, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.925E-04 total cpu time spent up to now is 13693.2 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.81E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.925E-04 total cpu time spent up to now is 13700.3 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.925E-04 total cpu time spent up to now is 13707.4 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.924E-04 total cpu time spent up to now is 13714.5 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.924E-04 total cpu time spent up to now is 13721.6 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.924E-04 total cpu time spent up to now is 13728.7 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13736.0 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13743.2 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 7.7E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13750.3 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13757.5 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13764.7 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 8.6E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13771.8 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 7.9E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13779.0 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 2.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13786.1 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 2.5E-10 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13793.1 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 13800.2 secs total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7303 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7315 constr: 0.0000 atom: 3 charge: 7.6808 magn: 0.6623 constr: 0.0000 atom: 4 charge: 7.6809 magn: 0.6653 constr: 0.0000 atom: 5 charge: 7.6882 magn: 0.6264 constr: 0.0000 atom: 6 charge: 7.6881 magn: 0.6303 constr: 0.0000 atom: 7 charge: 7.6942 magn: 0.6185 constr: 0.0000 atom: 8 charge: 7.6943 magn: 0.6305 constr: 0.0000 atom: 9 charge: 7.6880 magn: 0.6412 constr: 0.0000 atom: 10 charge: 7.6851 magn: 0.6483 constr: 0.0000 atom: 11 charge: 7.6829 magn: 0.7141 constr: 0.0000 atom: 12 charge: 7.6621 magn: 0.5876 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7314 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6618 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6549 constr: 0.0000 atom: 17 charge: 7.6881 magn: 0.6283 constr: 0.0000 atom: 18 charge: 7.6883 magn: 0.6173 constr: 0.0000 atom: 19 charge: 7.6933 magn: 0.6186 constr: 0.0000 atom: 20 charge: 7.6943 magn: 0.6328 constr: 0.0000 atom: 21 charge: 7.6873 magn: 0.6529 constr: 0.0000 atom: 22 charge: 7.6897 magn: 0.6461 constr: 0.0000 atom: 23 charge: 7.6654 magn: 0.7012 constr: 0.0000 atom: 24 charge: 7.6695 magn: 0.7022 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7325 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7311 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6621 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6561 constr: 0.0000 atom: 29 charge: 7.6883 magn: 0.6180 constr: 0.0000 atom: 30 charge: 7.6880 magn: 0.6318 constr: 0.0000 atom: 31 charge: 7.6949 magn: 0.6190 constr: 0.0000 atom: 32 charge: 7.6931 magn: 0.6347 constr: 0.0000 atom: 33 charge: 7.6912 magn: 0.6466 constr: 0.0000 atom: 34 charge: 7.6889 magn: 0.6416 constr: 0.0000 atom: 35 charge: 7.6743 magn: 0.7117 constr: 0.0000 atom: 36 charge: 7.6669 magn: 0.6847 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7334 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7321 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6611 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6537 constr: 0.0000 atom: 41 charge: 7.6883 magn: 0.6198 constr: 0.0000 atom: 42 charge: 7.6884 magn: 0.6192 constr: 0.0000 atom: 43 charge: 7.6946 magn: 0.6179 constr: 0.0000 atom: 44 charge: 7.6937 magn: 0.6331 constr: 0.0000 atom: 45 charge: 7.6899 magn: 0.6465 constr: 0.0000 atom: 46 charge: 7.6917 magn: 0.6467 constr: 0.0000 atom: 47 charge: 7.6801 magn: 0.7080 constr: 0.0000 atom: 48 charge: 7.6793 magn: 0.7182 constr: 0.0000 atom: 49 charge: 0.8482 magn: 0.0032 constr: 0.0000 atom: 50 charge: 0.5142 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.1335 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5324 magn: 0.0010 constr: 0.0000 atom: 53 charge: 0.0838 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.3952 magn: -0.0004 constr: 0.0000 total cpu time spent up to now is 13807.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5868 -13.4881 -7.3364 -6.9828 -6.6865 -5.9643 -5.6751 -4.3712 -3.8644 -3.8524 -3.8518 -3.8455 -3.1718 -3.0857 -3.0849 -3.0782 -2.9865 -2.7318 -2.5994 -2.5930 -2.5843 -2.5837 -2.4072 -2.3813 -2.3791 -2.3241 -2.3231 -2.3006 -2.2620 -2.2619 -2.1785 -2.1775 -2.1759 -2.1020 -1.9273 -1.9187 -1.9109 -1.8795 -1.8792 -1.7047 -1.6422 -1.6346 -1.6341 -1.5713 -1.5287 -1.5283 -1.5254 -1.5038 -1.5014 -1.4922 -1.3816 -1.3799 -1.3773 -1.3704 -1.3560 -1.3424 -1.1780 -1.0912 -1.0906 -1.0897 -1.0835 -1.0758 -1.0749 -1.0703 -1.0672 -0.9477 -0.9412 -0.9394 -0.9364 -0.9348 -0.9341 -0.9164 -0.9159 -0.9114 -0.9041 -0.8611 -0.8571 -0.8567 -0.8497 -0.8301 -0.8291 -0.8277 -0.8080 -0.7239 -0.7238 -0.7226 -0.7199 -0.6469 -0.6197 -0.5551 -0.5522 -0.5507 -0.5269 -0.4980 -0.4962 -0.4908 -0.4828 -0.3587 -0.3544 -0.3517 -0.3469 -0.3254 -0.3054 -0.3002 -0.2815 -0.2700 -0.2129 -0.2018 -0.1995 -0.1979 -0.1929 -0.1907 -0.1865 -0.1796 -0.1469 -0.1376 -0.1311 -0.1239 -0.0980 -0.0864 -0.0710 -0.0674 -0.0665 0.0192 0.0249 0.0296 0.0320 0.0435 0.0474 0.0711 0.0833 0.1800 0.1821 0.1887 0.2074 0.2225 0.2226 0.3759 0.3826 0.3859 0.4066 0.4210 0.4742 0.4883 0.4888 0.4889 0.4891 0.4910 0.5002 0.5398 0.5429 0.5511 0.5592 0.5668 0.5747 0.5761 0.5906 0.5977 0.6527 0.6545 0.6842 0.7058 0.7089 0.7136 0.7441 0.7657 0.7662 0.7687 0.7804 0.7978 0.8041 0.8049 0.8060 0.8096 0.8321 0.8364 0.8665 0.8717 0.8827 0.8940 0.8963 0.8969 0.9085 0.9098 0.9597 0.9780 0.9807 0.9822 0.9930 1.0084 1.0097 1.0180 1.0351 1.0622 1.0639 1.0644 1.0705 1.1264 1.1574 1.1724 1.1808 1.2127 1.2157 1.2319 1.2324 1.2395 1.2397 1.2421 1.2430 1.2456 1.2530 1.3362 1.3890 1.3961 1.3993 1.4121 1.4326 1.4353 1.4376 1.4648 1.5023 1.5101 1.5477 1.5493 1.5774 1.5837 1.5844 1.5856 1.5945 1.5998 1.6006 1.6379 1.6382 1.6637 1.6712 1.6753 1.7301 1.7335 1.7376 1.7513 1.7527 1.7547 1.7608 1.7644 1.7710 1.7731 1.7867 1.8613 1.8615 1.8638 1.8657 1.8800 1.8809 1.8850 1.8858 1.9040 1.9090 1.9737 2.1441 2.1442 2.4841 2.4912 2.4946 2.5229 2.5371 2.5480 2.5593 2.6611 3.1106 3.1200 3.1265 3.1339 3.2270 3.2642 3.2777 3.2980 3.3014 3.6198 3.6290 3.6368 3.8482 4.3136 5.1361 5.1541 5.1794 5.2121 5.2566 5.2788 5.5258 6.0961 6.4392 6.5606 6.7064 6.7353 6.7481 6.8487 6.8765 6.8767 6.9132 7.0758 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5868 -13.4881 -7.3381 -6.9766 -6.3403 -5.9340 -5.3712 -5.3097 -4.4255 -4.0688 -3.6069 -3.6002 -3.2501 -3.0341 -2.9785 -2.9673 -2.9486 -2.8048 -2.7050 -2.6977 -2.6576 -2.6133 -2.4134 -2.3979 -2.3628 -2.2725 -2.2414 -2.2015 -2.1929 -2.0758 -2.0635 -2.0556 -2.0385 -2.0015 -1.8593 -1.8129 -1.8019 -1.7758 -1.7673 -1.7325 -1.7175 -1.7093 -1.7006 -1.6065 -1.5745 -1.5100 -1.4877 -1.4829 -1.4751 -1.4697 -1.4599 -1.4478 -1.4197 -1.3764 -1.3750 -1.3633 -1.3385 -1.3279 -1.2937 -1.2825 -1.2797 -1.2661 -1.2113 -1.2004 -1.1881 -1.1132 -1.0332 -1.0288 -0.9577 -0.9520 -0.9101 -0.9058 -0.9025 -0.9003 -0.8904 -0.8871 -0.8855 -0.8738 -0.8328 -0.7241 -0.7189 -0.6730 -0.6680 -0.6376 -0.6177 -0.6077 -0.5932 -0.5694 -0.5304 -0.5167 -0.4976 -0.4958 -0.4946 -0.4857 -0.4701 -0.4567 -0.4409 -0.4294 -0.3863 -0.3584 -0.3522 -0.2821 -0.2501 -0.2478 -0.2230 -0.2220 -0.2139 -0.2034 -0.1961 -0.1896 -0.1815 -0.1722 -0.1341 -0.1234 -0.1029 -0.0782 -0.0717 -0.0492 -0.0442 -0.0195 0.0016 0.0122 0.0174 0.0213 0.0240 0.0284 0.0625 0.0748 0.1233 0.1341 0.1453 0.1505 0.1594 0.1724 0.1822 0.1855 0.2144 0.2187 0.2308 0.3238 0.3317 0.3542 0.3604 0.3742 0.3786 0.3875 0.3914 0.3959 0.4018 0.4232 0.4325 0.4357 0.4659 0.4685 0.5343 0.5885 0.5925 0.6069 0.6185 0.6247 0.6329 0.6350 0.6432 0.6445 0.6491 0.6562 0.6716 0.6988 0.7812 0.7907 0.7973 0.7991 0.8409 0.8449 0.8534 0.8579 0.9155 0.9202 0.9213 0.9398 0.9555 0.9719 0.9987 1.0156 1.0204 1.0441 1.0450 1.0554 1.1091 1.1230 1.1440 1.1494 1.1542 1.1676 1.1801 1.1819 1.1926 1.2052 1.2107 1.2201 1.2347 1.2493 1.2718 1.2800 1.2829 1.2884 1.2938 1.3045 1.3148 1.3728 1.3806 1.3918 1.3969 1.4047 1.4079 1.4115 1.4192 1.4469 1.4655 1.4682 1.4946 1.4983 1.5035 1.5056 1.5456 1.5663 1.5700 1.5756 1.5770 1.5828 1.5973 1.6011 1.6055 1.6147 1.6241 1.6273 1.6421 1.6588 1.6629 1.6803 1.6824 1.6898 1.6933 1.6956 1.6976 1.7228 1.7231 1.7613 1.7669 1.7696 1.7732 1.7819 1.8032 1.8668 1.8824 1.8899 1.9189 1.9260 1.9840 2.1594 2.1643 2.2050 2.2121 2.3632 2.3660 2.4110 2.4464 2.4528 2.6406 2.8445 3.3955 3.4466 3.6063 3.6277 3.6469 3.7550 3.9517 4.0881 4.6193 4.6963 4.9583 4.9653 4.9820 5.0249 5.2163 5.2599 5.3971 5.6007 5.7580 6.0517 6.2830 6.4427 6.5495 6.7910 6.8488 6.9185 6.9711 7.0422 7.2095 7.2430 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5866 -13.4891 -7.3384 -6.9760 -6.0163 -5.8892 -5.0592 -5.0052 -4.9990 -4.1767 -4.1632 -4.1325 -3.8021 -3.4889 -3.1550 -3.0814 -2.8213 -2.6664 -2.4913 -2.4445 -2.4274 -2.2023 -2.1780 -2.1758 -2.1667 -2.1159 -2.0835 -2.0578 -2.0363 -2.0277 -1.9978 -1.9833 -1.9437 -1.9037 -1.7789 -1.7727 -1.7571 -1.7491 -1.7087 -1.7085 -1.6974 -1.6369 -1.6210 -1.6169 -1.6029 -1.5966 -1.5837 -1.5687 -1.5333 -1.5299 -1.5130 -1.5074 -1.4725 -1.4645 -1.4632 -1.4562 -1.4205 -1.4004 -1.3946 -1.3646 -1.3134 -1.3121 -1.1732 -1.1710 -1.1548 -1.1433 -1.1128 -1.0516 -1.0464 -1.0127 -0.9956 -0.9918 -0.9501 -0.9292 -0.9233 -0.8937 -0.8604 -0.8539 -0.7328 -0.7170 -0.7053 -0.7024 -0.7005 -0.6962 -0.6796 -0.6276 -0.6163 -0.6043 -0.6038 -0.5914 -0.5359 -0.5133 -0.5063 -0.5058 -0.4059 -0.3801 -0.3792 -0.3237 -0.3034 -0.3011 -0.2771 -0.2499 -0.2434 -0.2310 -0.2088 -0.2063 -0.1972 -0.1874 -0.1680 -0.1441 -0.1410 -0.1347 -0.1308 -0.1262 -0.0499 -0.0428 -0.0335 -0.0193 -0.0122 -0.0016 0.0066 0.0151 0.0249 0.0337 0.0447 0.0676 0.0698 0.0826 0.0882 0.1012 0.1366 0.1429 0.1491 0.1567 0.1674 0.1842 0.2012 0.2062 0.2174 0.2316 0.2821 0.3268 0.3357 0.3364 0.3610 0.3728 0.3747 0.4121 0.4244 0.4297 0.4393 0.4448 0.4455 0.4467 0.4482 0.4776 0.4839 0.5394 0.5850 0.5992 0.6401 0.6500 0.6519 0.6615 0.6687 0.6854 0.6887 0.6920 0.7005 0.7034 0.7062 0.7400 0.7696 0.7948 0.8060 0.8196 0.8557 0.8650 0.8678 0.8698 0.8769 0.9502 0.9565 0.9586 0.9657 0.9825 1.0106 1.0361 1.0452 1.0511 1.0915 1.0983 1.1005 1.1085 1.1112 1.1160 1.1203 1.1235 1.1498 1.1646 1.1684 1.2121 1.2192 1.2749 1.2766 1.2856 1.2886 1.2939 1.2992 1.3284 1.3411 1.3493 1.3518 1.3537 1.3692 1.3819 1.3934 1.4025 1.4168 1.4198 1.4574 1.4846 1.5089 1.5209 1.5351 1.5382 1.5839 1.6049 1.6088 1.6239 1.6346 1.6409 1.6436 1.6466 1.6654 1.6740 1.6749 1.6806 1.6861 1.6967 1.7083 1.7339 1.7422 1.7495 1.7554 1.7604 1.7636 1.7654 1.7736 1.7838 1.7856 1.7894 1.7952 1.7993 1.8032 1.8313 1.8675 1.8753 1.8789 1.9494 2.3612 2.4365 2.4669 2.4699 2.6066 2.9443 3.1376 3.1627 3.5713 3.5786 3.7963 3.8980 3.9181 3.9395 4.1682 4.2051 4.2704 4.3022 4.3141 4.4432 4.4473 4.5549 5.3649 5.4281 5.5133 5.5240 5.5401 5.5890 5.6767 5.9327 5.9371 6.0615 6.1879 6.4318 6.4577 6.5612 6.6845 6.7748 6.8188 6.8420 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5867 -13.4891 -7.3366 -6.9785 -6.3389 -5.9172 -5.3738 -5.3135 -4.4315 -4.0733 -3.6032 -3.6000 -3.2678 -3.0121 -2.9783 -2.9638 -2.9488 -2.8144 -2.7046 -2.6977 -2.6608 -2.5992 -2.4136 -2.3985 -2.3588 -2.2728 -2.2485 -2.2037 -2.1953 -2.0761 -2.0640 -2.0559 -2.0389 -1.9944 -1.8555 -1.8136 -1.8017 -1.7758 -1.7676 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0.7958 0.7982 0.8399 0.8426 0.8504 0.8677 0.9125 0.9201 0.9238 0.9398 0.9563 0.9719 0.9993 1.0184 1.0208 1.0385 1.0482 1.0556 1.1078 1.1229 1.1434 1.1505 1.1542 1.1664 1.1803 1.1845 1.1936 1.2046 1.2110 1.2196 1.2281 1.2492 1.2709 1.2802 1.2829 1.2877 1.2936 1.3033 1.3149 1.3711 1.3796 1.3888 1.3972 1.4047 1.4079 1.4113 1.4183 1.4433 1.4688 1.4728 1.4952 1.4979 1.5037 1.5059 1.5449 1.5674 1.5699 1.5752 1.5771 1.5831 1.5965 1.5992 1.6065 1.6153 1.6246 1.6283 1.6411 1.6576 1.6638 1.6789 1.6816 1.6890 1.6931 1.6954 1.6974 1.7197 1.7230 1.7614 1.7667 1.7699 1.7730 1.7836 1.8056 1.8645 1.8833 1.8902 1.9190 1.9289 1.9843 2.1585 2.1665 2.2056 2.2113 2.3592 2.3709 2.4012 2.4477 2.4587 2.6367 2.8462 3.4063 3.4328 3.6106 3.6194 3.6413 3.7428 3.9401 4.0858 4.6343 4.6803 4.9615 4.9641 4.9785 5.0186 5.1464 5.2865 5.3907 5.5954 5.7696 6.0516 6.2329 6.4252 6.5434 6.7819 6.8881 6.9214 6.9626 7.0799 7.2220 7.2446 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5866 -13.4890 -7.3383 -6.9760 -6.0138 -5.8922 -5.0616 -5.0039 -4.9985 -4.1740 -4.1614 -4.1336 -3.8060 -3.4919 -3.1427 -3.0809 -2.8375 -2.6635 -2.4895 -2.4448 -2.4247 -2.2018 -2.1780 -2.1763 -2.1670 -2.1139 -2.0828 -2.0604 -2.0359 -2.0281 -1.9981 -1.9816 -1.9436 -1.9036 -1.7787 -1.7727 -1.7570 -1.7486 -1.7092 -1.7084 -1.6971 -1.6364 -1.6212 -1.6163 -1.6018 -1.5977 -1.5859 -1.5684 -1.5325 -1.5293 -1.5129 -1.5079 -1.4740 -1.4647 -1.4632 -1.4563 -1.4194 -1.4012 -1.3945 -1.3646 -1.3136 -1.3126 -1.1736 -1.1708 -1.1550 -1.1421 -1.1130 -1.0520 -1.0454 -1.0130 -0.9979 -0.9927 -0.9449 -0.9267 -0.9246 -0.8938 -0.8621 -0.8541 -0.7295 -0.7238 -0.7067 -0.7021 -0.7000 -0.6968 -0.6805 -0.6292 -0.6172 -0.6055 -0.6029 -0.5917 -0.5334 -0.5081 -0.5062 -0.5028 -0.4119 -0.3803 -0.3786 -0.3233 -0.3052 -0.2992 -0.2771 -0.2506 -0.2418 -0.2293 -0.2099 -0.2072 -0.1973 -0.1869 -0.1689 -0.1448 -0.1393 -0.1348 -0.1301 -0.1264 -0.0467 -0.0397 -0.0369 -0.0212 -0.0182 0.0053 0.0116 0.0137 0.0242 0.0356 0.0445 0.0668 0.0701 0.0797 0.0855 0.1001 0.1358 0.1432 0.1480 0.1557 0.1715 0.1853 0.2010 0.2064 0.2175 0.2332 0.2813 0.3293 0.3329 0.3368 0.3611 0.3724 0.3736 0.4118 0.4276 0.4328 0.4379 0.4440 0.4460 0.4468 0.4497 0.4749 0.4819 0.5367 0.5814 0.6007 0.6336 0.6487 0.6518 0.6617 0.6757 0.6845 0.6899 0.6942 0.7021 0.7032 0.7096 0.7408 0.7698 0.7927 0.8042 0.8210 0.8566 0.8646 0.8670 0.8691 0.8785 0.9493 0.9571 0.9591 0.9694 0.9773 1.0094 1.0365 1.0449 1.0511 1.0895 1.0969 1.1001 1.1093 1.1117 1.1162 1.1206 1.1238 1.1481 1.1619 1.1686 1.2129 1.2186 1.2761 1.2770 1.2865 1.2912 1.2943 1.3016 1.3289 1.3469 1.3499 1.3521 1.3540 1.3652 1.3822 1.3928 1.4019 1.4101 1.4188 1.4572 1.4829 1.5088 1.5213 1.5367 1.5395 1.5844 1.6054 1.6079 1.6210 1.6343 1.6404 1.6442 1.6469 1.6675 1.6736 1.6752 1.6804 1.6861 1.6961 1.7084 1.7329 1.7430 1.7501 1.7562 1.7605 1.7634 1.7650 1.7736 1.7827 1.7863 1.7887 1.7962 1.7990 1.8045 1.8306 1.8679 1.8766 1.8775 1.9458 2.3619 2.4379 2.4658 2.4702 2.6071 2.9353 3.1386 3.1602 3.5744 3.5764 3.8039 3.9001 3.9190 3.9623 4.1704 4.1974 4.2763 4.3012 4.3205 4.4404 4.4470 4.5114 5.3868 5.4470 5.5112 5.5247 5.5412 5.5735 5.7349 5.9270 5.9355 6.0332 6.1671 6.4281 6.4617 6.5015 6.6966 6.7991 6.8253 6.8608 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5781 -13.4855 -7.3347 -6.9790 -6.7348 -5.9755 -5.7137 -4.4034 -3.8703 -3.8613 -3.8604 -3.8545 -3.1373 -3.0645 -3.0636 -3.0572 -2.9352 -2.6175 -2.2629 -2.2611 -2.2403 -2.2390 -2.1275 -2.0748 -2.0745 -2.0666 -2.0657 -2.0637 -2.0357 -2.0303 -2.0272 -1.9934 -1.9927 -1.9565 -1.5404 -1.5139 -1.4029 -1.3743 -1.3352 -1.3346 -1.3237 -1.2988 -1.2988 -1.2115 -1.2110 -1.2091 -1.1584 -1.0181 -1.0154 -1.0131 -1.0097 -0.9925 -0.9373 -0.9364 -0.9270 -0.8541 -0.7019 -0.6955 -0.6938 -0.6852 -0.5825 -0.5268 -0.5032 -0.4989 -0.4986 -0.4948 -0.3996 -0.3981 -0.3904 -0.3889 -0.3865 -0.3817 -0.3788 -0.3758 -0.3753 -0.3685 -0.3204 -0.3138 -0.3085 -0.2748 -0.2467 -0.2464 -0.2455 -0.2402 -0.1719 -0.1715 -0.1714 -0.1702 -0.0508 -0.0464 -0.0460 -0.0334 -0.0201 -0.0163 -0.0132 -0.0076 -0.0060 0.1623 0.1647 0.1946 0.1956 0.2415 0.2564 0.2623 0.2688 0.3261 0.3335 0.3500 0.3549 0.3770 0.3791 0.3809 0.3813 0.3893 0.4541 0.4637 0.4664 0.4724 0.4909 0.4951 0.5722 0.5870 0.5968 0.5987 0.6015 0.6034 0.6051 0.6661 0.6680 0.6809 0.6939 0.7931 0.8030 0.8080 0.8182 0.8200 0.8307 0.8361 0.8448 0.9316 0.9320 1.0218 1.0760 1.1388 1.1508 1.1590 1.1697 1.1757 1.1825 1.1942 1.2037 1.2043 1.2044 1.2053 1.2339 1.2368 1.2453 1.2632 1.2638 1.2840 1.2852 1.2944 1.3309 1.3639 1.3653 1.3679 1.3699 1.3747 1.3757 1.4054 1.4362 1.4423 1.4580 1.4782 1.4806 1.4901 1.5073 1.5117 1.5120 1.5172 1.5492 1.5637 1.5661 1.5701 1.6074 1.6084 1.6089 1.6100 1.6235 1.6424 1.6547 1.6581 1.6658 1.6955 1.7112 1.7115 1.7121 1.7315 1.7700 1.7757 1.8151 1.8197 1.8293 1.8402 1.8537 1.9131 1.9408 1.9485 1.9666 1.9719 1.9733 1.9770 1.9826 1.9836 1.9901 1.9938 2.0086 2.0574 2.0595 2.0623 2.1146 2.1476 2.1820 2.2586 2.3077 2.3102 2.3331 2.3579 2.3585 2.3599 2.3700 2.3777 2.3808 2.3842 2.3890 2.3934 2.3980 2.4131 2.4138 2.4384 2.4388 2.4901 2.5123 2.5161 2.5176 2.5205 2.5232 2.5339 2.6023 2.6290 2.6448 2.6458 2.6625 2.6650 2.6713 2.6732 2.6740 2.6782 2.8102 2.8423 2.8501 2.8824 2.9515 2.9810 3.0539 3.0671 3.0704 3.1024 3.3090 3.5232 3.5359 3.5402 3.6034 3.7615 3.7658 3.7683 3.7819 4.0495 4.0584 4.0671 4.2146 4.3339 5.1642 5.1838 5.2466 5.4360 5.4803 5.5094 5.7416 6.0896 6.5238 6.5708 6.7920 6.8207 6.8495 6.9461 7.0490 7.0740 7.0741 7.1090 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5781 -13.4856 -7.3365 -6.9710 -6.3890 -5.9380 -5.4160 -5.3531 -4.4587 -4.0946 -3.5985 -3.5928 -3.2410 -2.9640 -2.8941 -2.8864 -2.8804 -2.7150 -2.5725 -2.4914 -2.4872 -2.4345 -2.0951 -2.0900 -2.0646 -2.0509 -2.0114 -1.9167 -1.8806 -1.8359 -1.8183 -1.8062 -1.6712 -1.6505 -1.4956 -1.3866 -1.3724 -1.3662 -1.3572 -1.3372 -1.2644 -1.2254 -1.2182 -1.2138 -1.2003 -1.1905 -1.1416 -1.0226 -1.0107 -0.9642 -0.9600 -0.9472 -0.9218 -0.9195 -0.9167 -0.9127 -0.9018 -0.8526 -0.8502 -0.8252 -0.8172 -0.8085 -0.7425 -0.6413 -0.6178 -0.5670 -0.5232 -0.4986 -0.4932 -0.4803 -0.4604 -0.4316 -0.4269 -0.4012 -0.3890 -0.3811 -0.3737 -0.3676 -0.3414 -0.2702 -0.1556 -0.1341 -0.1318 -0.1074 -0.0958 -0.0933 -0.0731 -0.0589 -0.0168 -0.0110 -0.0047 0.0128 0.0297 0.0319 0.0383 0.0408 0.1229 0.1260 0.1564 0.1781 0.2869 0.2968 0.3100 0.3151 0.3185 0.3251 0.3439 0.3453 0.3666 0.3732 0.3824 0.3858 0.4258 0.4452 0.4596 0.4914 0.4924 0.4940 0.5459 0.5559 0.5842 0.5883 0.5941 0.5966 0.6293 0.6449 0.6500 0.6685 0.6735 0.6952 0.7706 0.7956 0.7986 0.8178 0.8244 0.8339 0.8395 0.8732 0.9387 0.9410 0.9427 0.9852 0.9890 0.9970 1.0001 1.0107 1.0313 1.0344 1.0448 1.0500 1.0582 1.0864 1.0998 1.1077 1.1230 1.1895 1.1933 1.2063 1.2125 1.2168 1.2306 1.2607 1.2624 1.2705 1.2772 1.2874 1.3549 1.3604 1.3679 1.3874 1.4016 1.4078 1.4213 1.4311 1.4617 1.4780 1.5039 1.5445 1.5604 1.5633 1.5684 1.5821 1.6039 1.6486 1.6621 1.6636 1.6811 1.6853 1.6990 1.7263 1.7309 1.7578 1.7801 1.8103 1.8141 1.8449 1.8557 1.8568 1.8657 1.8914 1.9136 1.9171 1.9274 1.9551 1.9579 1.9810 1.9836 2.0033 2.0229 2.0304 2.0440 2.0483 2.0526 2.0595 2.0629 2.0670 2.0753 2.1064 2.1476 2.1549 2.1986 2.2009 2.2097 2.2132 2.2225 2.2451 2.2500 2.2553 2.2619 2.2728 2.2783 2.2811 2.2935 2.3001 2.3123 2.3321 2.3646 2.3717 2.3817 2.4036 2.4161 2.4269 2.4294 2.4381 2.4398 2.4453 2.4577 2.4811 2.4877 2.5193 2.5245 2.5305 2.5465 2.5994 2.6479 2.6698 2.6759 2.7147 2.7694 2.7729 2.7868 2.7981 2.8033 2.9017 2.9127 2.9150 2.9707 3.0108 3.1394 3.3095 3.6674 3.7281 3.8153 3.9937 3.9982 4.0239 4.2263 4.4559 4.8341 4.9259 5.0798 5.2152 5.2944 5.3075 5.3926 5.4639 5.5619 5.7591 5.9351 6.1681 6.3280 6.4535 6.7413 6.8679 6.9138 7.0057 7.0585 7.1400 7.3588 7.4174 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5779 -13.4865 -7.3368 -6.9702 -6.0562 -5.8981 -5.0999 -5.0432 -5.0371 -4.1933 -4.1804 -4.1427 -3.8138 -3.4377 -3.1029 -3.0310 -2.6853 -2.5137 -2.3582 -2.2752 -2.2581 -1.8643 -1.8627 -1.8544 -1.8498 -1.8286 -1.7927 -1.7774 -1.7640 -1.7370 -1.7272 -1.6884 -1.6401 -1.6096 -1.3720 -1.3688 -1.3562 -1.3404 -1.3255 -1.3222 -1.2495 -1.2389 -1.2006 -1.1745 -1.1726 -1.1483 -1.1398 -1.1145 -1.1105 -1.1047 -1.0964 -1.0640 -0.9861 -0.9852 -0.9663 -0.9438 -0.9203 -0.9173 -0.9120 -0.8324 -0.7892 -0.7867 -0.7843 -0.7348 -0.7323 -0.7051 -0.6451 -0.5999 -0.5930 -0.5652 -0.4750 -0.4687 -0.4495 -0.4258 -0.4209 -0.3791 -0.3747 -0.3721 -0.3177 -0.2955 -0.2725 -0.2272 -0.2239 -0.2168 -0.1687 -0.1547 -0.0716 -0.0693 -0.0223 -0.0206 0.0163 0.0178 0.0698 0.0703 0.1383 0.1820 0.2060 0.2095 0.2226 0.2336 0.2514 0.2543 0.2713 0.2726 0.3026 0.3511 0.3677 0.3706 0.3750 0.3931 0.3966 0.3980 0.4041 0.4126 0.4462 0.4627 0.5094 0.5881 0.5963 0.5995 0.6107 0.6151 0.6493 0.6613 0.6643 0.6807 0.6903 0.6937 0.7113 0.7155 0.7752 0.7804 0.8077 0.8103 0.8173 0.8336 0.8419 0.8434 0.8472 0.8603 0.8882 0.9435 0.9669 0.9703 0.9766 0.9852 0.9913 1.0028 1.0121 1.0157 1.0248 1.0499 1.0567 1.0691 1.1057 1.1091 1.1119 1.1308 1.2223 1.2333 1.2689 1.2708 1.2865 1.2956 1.3110 1.3160 1.3162 1.3237 1.3382 1.3645 1.3661 1.4142 1.4269 1.4386 1.4408 1.4542 1.4818 1.5048 1.5089 1.5123 1.5168 1.5715 1.5788 1.5822 1.5915 1.5959 1.6110 1.6837 1.7204 1.7254 1.7287 1.7300 1.7450 1.7650 1.7731 1.7780 1.7903 1.7960 1.8009 1.8197 1.8238 1.8664 1.8943 1.9114 1.9139 1.9439 1.9484 1.9560 1.9872 2.0067 2.0100 2.0127 2.0217 2.0259 2.0481 2.0500 2.0605 2.0709 2.0914 2.0974 2.1181 2.1546 2.1585 2.1759 2.2308 2.2440 2.2611 2.2870 2.3080 2.3335 2.3385 2.3483 2.3563 2.3635 2.3738 2.3884 2.3899 2.3914 2.3967 2.4069 2.4290 2.4731 2.4803 2.4878 2.4961 2.5084 2.5139 2.5174 2.5266 2.5340 2.5361 2.5510 2.5578 2.5703 2.5743 2.5974 2.6013 2.6437 2.6519 2.6695 2.8811 2.8954 3.0060 3.0076 3.0342 3.3166 3.5791 3.6044 4.0236 4.0365 4.0879 4.2203 4.2937 4.3118 4.4782 4.5179 4.5329 4.5443 4.5550 4.7048 4.7146 4.7672 5.4772 5.5660 5.7178 5.7558 5.7738 5.7852 5.8700 6.1406 6.2041 6.2071 6.2862 6.5881 6.6581 6.6805 6.7393 6.8217 7.0027 7.0246 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5780 -13.4866 -7.3348 -6.9731 -6.3878 -5.9198 -5.4186 -5.3574 -4.4648 -4.0994 -3.5948 -3.5925 -3.2586 -2.9389 -2.8941 -2.8848 -2.8806 -2.7286 -2.5676 -2.4898 -2.4871 -2.4273 -2.0954 -2.0897 -2.0648 -2.0515 -2.0235 -1.9163 -1.8789 -1.8373 -1.8136 -1.8033 -1.6712 -1.6513 -1.4924 -1.3869 -1.3757 -1.3671 -1.3573 -1.3416 -1.2646 -1.2256 -1.2183 -1.2154 -1.1979 -1.1912 -1.1426 -1.0221 -1.0123 -0.9653 -0.9595 -0.9466 -0.9224 -0.9195 -0.9170 -0.9123 -0.9006 -0.8512 -0.8500 -0.8266 -0.8155 -0.8119 -0.7454 -0.6412 -0.6183 -0.5606 -0.5224 -0.5002 -0.4928 -0.4796 -0.4651 -0.4300 -0.4281 -0.4034 -0.3850 -0.3803 -0.3746 -0.3669 -0.3411 -0.2696 -0.1550 -0.1336 -0.1322 -0.1068 -0.0966 -0.0934 -0.0739 -0.0584 -0.0177 -0.0114 -0.0047 0.0129 0.0318 0.0329 0.0364 0.0409 0.1231 0.1250 0.1555 0.1790 0.2861 0.2969 0.3084 0.3145 0.3200 0.3256 0.3416 0.3458 0.3703 0.3727 0.3816 0.3837 0.4265 0.4457 0.4639 0.4910 0.4929 0.4937 0.5458 0.5541 0.5849 0.5869 0.5943 0.5971 0.6296 0.6442 0.6521 0.6674 0.6719 0.6924 0.7704 0.7955 0.7984 0.8173 0.8290 0.8334 0.8383 0.8732 0.9383 0.9415 0.9429 0.9737 0.9890 0.9984 1.0011 1.0109 1.0331 1.0356 1.0445 1.0476 1.0605 1.0827 1.1030 1.1127 1.1217 1.1875 1.1980 1.2096 1.2111 1.2164 1.2304 1.2601 1.2611 1.2658 1.2805 1.2872 1.3578 1.3597 1.3645 1.3870 1.4008 1.4076 1.4241 1.4339 1.4619 1.4772 1.5029 1.5446 1.5601 1.5624 1.5700 1.5818 1.6035 1.6443 1.6621 1.6631 1.6793 1.6870 1.6996 1.7266 1.7302 1.7586 1.7812 1.8106 1.8143 1.8376 1.8552 1.8569 1.8667 1.8905 1.9141 1.9158 1.9285 1.9537 1.9588 1.9786 1.9841 1.9999 2.0226 2.0295 2.0439 2.0465 2.0502 2.0586 2.0648 2.0670 2.0792 2.1079 2.1449 2.1589 2.1987 2.2019 2.2103 2.2130 2.2229 2.2439 2.2492 2.2546 2.2628 2.2694 2.2805 2.2851 2.2905 2.2995 2.3125 2.3327 2.3644 2.3716 2.3777 2.4039 2.4165 2.4271 2.4292 2.4379 2.4398 2.4451 2.4575 2.4811 2.4888 2.5195 2.5252 2.5319 2.5466 2.5981 2.6479 2.6705 2.6767 2.7148 2.7684 2.7740 2.7869 2.7982 2.8027 2.8969 2.9122 2.9173 2.9691 3.0163 3.1351 3.3111 3.6761 3.7169 3.8150 3.9712 3.9949 4.0283 4.2130 4.4554 4.8492 4.9094 5.0773 5.2157 5.2922 5.3031 5.3220 5.4946 5.5696 5.7447 5.9338 6.1689 6.3054 6.4252 6.7357 6.8907 6.9034 6.9962 7.0807 7.2193 7.3452 7.4087 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5779 -13.4865 -7.3366 -6.9703 -6.0543 -5.9004 -5.1024 -5.0420 -5.0363 -4.1906 -4.1784 -4.1437 -3.8177 -3.4410 -3.0900 -3.0304 -2.7048 -2.5095 -2.3538 -2.2755 -2.2549 -1.8639 -1.8621 -1.8542 -1.8497 -1.8321 -1.7927 -1.7771 -1.7630 -1.7375 -1.7272 -1.6863 -1.6402 -1.6096 -1.3721 -1.3686 -1.3558 -1.3404 -1.3259 -1.3218 -1.2488 -1.2350 -1.2052 -1.1747 -1.1735 -1.1483 -1.1414 -1.1145 -1.1107 -1.1055 -1.0958 -1.0625 -0.9862 -0.9851 -0.9668 -0.9433 -0.9196 -0.9185 -0.9117 -0.8326 -0.7896 -0.7872 -0.7848 -0.7354 -0.7332 -0.7032 -0.6450 -0.5964 -0.5869 -0.5722 -0.4763 -0.4691 -0.4489 -0.4257 -0.4214 -0.3798 -0.3748 -0.3734 -0.3178 -0.2941 -0.2736 -0.2289 -0.2236 -0.2177 -0.1734 -0.1471 -0.0723 -0.0675 -0.0227 -0.0207 0.0161 0.0180 0.0697 0.0701 0.1373 0.1818 0.2046 0.2100 0.2230 0.2347 0.2520 0.2545 0.2716 0.2733 0.3025 0.3502 0.3681 0.3696 0.3732 0.3928 0.3976 0.3985 0.4051 0.4129 0.4495 0.4590 0.5104 0.5874 0.5970 0.5996 0.6041 0.6241 0.6483 0.6640 0.6670 0.6792 0.6896 0.6903 0.7098 0.7174 0.7752 0.7835 0.8056 0.8104 0.8194 0.8336 0.8420 0.8442 0.8470 0.8632 0.8818 0.9378 0.9665 0.9700 0.9781 0.9848 0.9877 1.0055 1.0129 1.0163 1.0247 1.0519 1.0630 1.0670 1.1053 1.1098 1.1125 1.1308 1.2185 1.2356 1.2659 1.2687 1.2807 1.3009 1.3116 1.3167 1.3181 1.3223 1.3441 1.3645 1.3663 1.4135 1.4205 1.4389 1.4412 1.4550 1.4822 1.5042 1.5103 1.5129 1.5154 1.5724 1.5801 1.5832 1.5868 1.5953 1.6082 1.6772 1.7213 1.7252 1.7274 1.7319 1.7425 1.7664 1.7746 1.7777 1.7921 1.7952 1.8016 1.8203 1.8256 1.8674 1.8946 1.9119 1.9152 1.9484 1.9529 1.9570 1.9872 2.0063 2.0090 2.0136 2.0201 2.0238 2.0356 2.0576 2.0608 2.0710 2.0891 2.0966 2.1179 2.1549 2.1588 2.1756 2.2330 2.2443 2.2612 2.2860 2.3086 2.3328 2.3403 2.3488 2.3588 2.3629 2.3740 2.3882 2.3899 2.3916 2.3950 2.4067 2.4287 2.4736 2.4800 2.4881 2.4963 2.5073 2.5137 2.5171 2.5266 2.5340 2.5372 2.5498 2.5594 2.5702 2.5748 2.5940 2.6011 2.6443 2.6518 2.6656 2.8818 2.9007 3.0057 3.0069 3.0312 3.3102 3.5803 3.6022 4.0259 4.0348 4.0956 4.2426 4.2979 4.3120 4.4802 4.5229 4.5274 4.5474 4.5501 4.6947 4.7133 4.7398 5.4845 5.5849 5.7378 5.7607 5.7725 5.7875 5.9013 6.1149 6.2013 6.2075 6.2695 6.5244 6.6576 6.6677 6.7469 6.8448 7.0141 7.0318 the Fermi energy is 2.3227 ev ! total energy = -4875.93599668 Ry Harris-Foulkes estimate = -4875.93599668 Ry estimated scf accuracy < 6.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70904.59921524 Ry hartree contribution = 35989.26585091 Ry xc contribution = -2022.16453912 Ry ewald contribution = 32063.88581539 Ry Dispersion Correction = -2.26253820 Ry smearing contrib. (-TS) = -0.06137043 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 47 iterations negative rho (up, down): 6.238E-04 4.923E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000122 0.00033760 0.00787108 atom 2 type 1 force = -0.00039979 -0.00000044 0.00782698 atom 3 type 1 force = -0.00012382 0.00007851 0.00602302 atom 4 type 1 force = -0.00003086 -0.00002761 0.00718906 atom 5 type 1 force = -0.00116694 0.00101547 -0.01561615 atom 6 type 1 force = -0.00131834 0.00077653 -0.01579433 atom 7 type 1 force = 0.00007753 -0.00052210 0.00053162 atom 8 type 1 force = -0.00044289 0.00102926 0.00026246 atom 9 type 1 force = 0.00033793 -0.00037325 -0.00085541 atom 10 type 1 force = 0.00025745 -0.00062042 0.00015556 atom 11 type 1 force = 0.00107049 -0.00011148 0.00022369 atom 12 type 1 force = 0.00066894 -0.00147106 0.00116798 atom 13 type 1 force = -0.00003176 -0.00034501 0.00787097 atom 14 type 1 force = 0.00024237 0.00002529 0.00786910 atom 15 type 1 force = -0.00014243 -0.00004590 0.00602300 atom 16 type 1 force = -0.00003226 0.00012395 0.00612754 atom 17 type 1 force = -0.00137499 0.00054795 -0.01593766 atom 18 type 1 force = -0.00110066 0.00054962 -0.01553053 atom 19 type 1 force = 0.00110987 0.00094090 0.00079727 atom 20 type 1 force = -0.00034097 -0.00045287 0.00032429 atom 21 type 1 force = 0.00016676 -0.00066706 0.00085177 atom 22 type 1 force = -0.00023227 0.00020652 0.00042848 atom 23 type 1 force = 0.00019426 -0.00030691 0.00013002 atom 24 type 1 force = 0.00039467 -0.00054818 0.00170384 atom 25 type 1 force = -0.00000319 -0.00027945 0.00790207 atom 26 type 1 force = 0.00033492 0.00003367 0.00783843 atom 27 type 1 force = 0.00000603 0.00006961 0.00615192 atom 28 type 1 force = -0.00002410 -0.00001044 0.00612318 atom 29 type 1 force = -0.00109498 0.00047457 -0.01556733 atom 30 type 1 force = -0.00099798 0.00091661 -0.01570431 atom 31 type 1 force = -0.00066978 -0.00177368 0.00061681 atom 32 type 1 force = 0.00042208 0.00102090 0.00093970 atom 33 type 1 force = 0.00132634 -0.00036872 -0.00210203 atom 34 type 1 force = 0.00099717 -0.00000236 -0.00000243 atom 35 type 1 force = -0.00005790 -0.00065310 0.00148471 atom 36 type 1 force = -0.00012546 -0.00031350 0.00084174 atom 37 type 1 force = -0.00000705 0.00027025 0.00784494 atom 38 type 1 force = -0.00028332 0.00003752 0.00790191 atom 39 type 1 force = 0.00000352 -0.00002940 0.00605426 atom 40 type 1 force = -0.00005932 0.00011056 0.00619572 atom 41 type 1 force = -0.00143075 0.00055132 -0.01562892 atom 42 type 1 force = -0.00132920 0.00081227 -0.01591448 atom 43 type 1 force = 0.00021776 -0.00006934 -0.00000716 atom 44 type 1 force = 0.00082146 0.00012839 0.00026087 atom 45 type 1 force = -0.00019095 -0.00036731 -0.00003580 atom 46 type 1 force = -0.00022747 0.00147268 0.00009673 atom 47 type 1 force = 0.00154966 -0.00124205 -0.00126486 atom 48 type 1 force = 0.00077871 0.00047697 0.00034151 atom 49 type 2 force = -0.00060143 -0.00016673 -0.00062312 atom 50 type 2 force = 0.00025509 0.00096095 0.00173326 atom 51 type 3 force = -0.00038639 0.00074604 0.00073020 atom 52 type 3 force = 0.00230211 -0.00050848 0.00118746 atom 53 type 3 force = -0.00113971 -0.00168789 0.00217629 atom 54 type 3 force = 0.00183061 -0.00074919 0.00078510 Total force = 0.008345 Total SCF correction = 0.000024 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.238E-04 4.923E-04 total stress (Ry/bohr**3) (kbar) P= -26.52 -0.00024288 0.00000005 0.00000920 -35.73 0.01 1.35 0.00000005 -0.00024402 -0.00000671 0.01 -35.90 -0.99 0.00000920 -0.00000671 -0.00005390 1.35 -0.99 -7.93 number of scf cycles = 77 number of bfgs steps = 76 energy old = -4875.9358573718 Ry energy new = -4875.9359966842 Ry CASE: energy _new < energy _old new trust radius = 0.0560532036 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.752221399 3.525229035 5.203379404 Ni 3.510095645 1.764552558 5.200295215 Ni 3.501363093 3.517308541 6.915950312 Ni 1.756541068 1.780449058 6.914345108 Ni 1.719851259 3.559909822 8.577315508 Ni 3.498752615 1.798471100 8.671431782 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.749281672 7.041322442 5.201922368 Ni 3.511373096 5.285299814 5.199529555 Ni 3.502311101 7.059533537 6.912900198 Ni 1.749825678 5.286850219 6.897993830 Ni 1.716874952 7.034282694 8.565100174 Ni 3.498086467 5.299703854 8.582458652 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.269362479 3.528129111 5.200901369 Ni 7.026365252 1.767706706 5.200717339 Ni 7.014532320 3.528195613 6.907304388 Ni 5.242216884 1.774275727 6.911381886 Ni 5.272449045 3.544919293 8.580318714 Ni 7.011033063 1.772366139 8.575332136 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.266576558 7.041367012 5.204150274 Ni 7.023226094 5.282832977 5.203062160 Ni 7.015700478 7.051586745 6.899143908 Ni 5.253708512 5.283712905 6.904484705 Ni 5.269408205 7.040027454 8.573120436 Ni 7.008262724 5.295901003 8.585593217 N 3.445405762 1.561860030 10.654671072 N 2.279686688 2.128126088 11.317055444 H 4.284573463 2.000253514 11.048419755 H 3.511794286 0.541660293 10.781302019 H 2.107716494 1.596801926 12.179434761 H 1.488619440 1.941017334 10.675548827 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001036 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001035 negative rho (up, down): 6.273E-04 4.944E-04 total cpu time spent up to now is 13840.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.441E-04 4.931E-04 total cpu time spent up to now is 13861.6 secs total energy = -4875.93601885 Ry Harris-Foulkes estimate = -4875.93617456 Ry estimated scf accuracy < 0.00093653 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 3.2 negative rho (up, down): 6.465E-04 4.957E-04 total cpu time spent up to now is 13871.8 secs total energy = -4875.93450043 Ry Harris-Foulkes estimate = -4875.93759626 Ry estimated scf accuracy < 0.30336345 Ry total magnetization = 29.82 Bohr mag/cell absolute magnetization = 34.65 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 1.3 negative rho (up, down): 6.535E-04 5.019E-04 total cpu time spent up to now is 13879.1 secs total energy = -4875.93580570 Ry Harris-Foulkes estimate = -4875.93637330 Ry estimated scf accuracy < 0.03753518 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 1.0 negative rho (up, down): 6.583E-04 5.073E-04 total cpu time spent up to now is 13886.2 secs total energy = -4875.93603368 Ry Harris-Foulkes estimate = -4875.93617084 Ry estimated scf accuracy < 0.00410481 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 1.0 negative rho (up, down): 6.380E-04 4.929E-04 total cpu time spent up to now is 13893.3 secs total energy = -4875.93606606 Ry Harris-Foulkes estimate = -4875.93614284 Ry estimated scf accuracy < 0.00123396 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.0 negative rho (up, down): 6.281E-04 4.914E-04 total cpu time spent up to now is 13901.1 secs total energy = -4875.93602190 Ry Harris-Foulkes estimate = -4875.93620665 Ry estimated scf accuracy < 0.00332638 Ry total magnetization = 29.84 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.0 negative rho (up, down): 6.273E-04 4.908E-04 total cpu time spent up to now is 13908.8 secs total energy = -4875.93611233 Ry Harris-Foulkes estimate = -4875.93613237 Ry estimated scf accuracy < 0.00031538 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.908E-04 total cpu time spent up to now is 13916.0 secs total energy = -4875.93612316 Ry Harris-Foulkes estimate = -4875.93612736 Ry estimated scf accuracy < 0.00006804 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.922E-04 total cpu time spent up to now is 13923.0 secs total energy = -4875.93612272 Ry Harris-Foulkes estimate = -4875.93613260 Ry estimated scf accuracy < 0.00019748 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 2.0 negative rho (up, down): 6.254E-04 4.909E-04 total cpu time spent up to now is 13930.9 secs total energy = -4875.93612481 Ry Harris-Foulkes estimate = -4875.93613120 Ry estimated scf accuracy < 0.00006838 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.917E-04 total cpu time spent up to now is 13938.1 secs total energy = -4875.93612831 Ry Harris-Foulkes estimate = -4875.93613003 Ry estimated scf accuracy < 0.00003418 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.92E-09, avg # of iterations = 2.0 negative rho (up, down): 6.244E-04 4.913E-04 total cpu time spent up to now is 13945.9 secs total energy = -4875.93612508 Ry Harris-Foulkes estimate = -4875.93613276 Ry estimated scf accuracy < 0.00034133 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.92E-09, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.920E-04 total cpu time spent up to now is 13953.0 secs total energy = -4875.93612356 Ry Harris-Foulkes estimate = -4875.93613635 Ry estimated scf accuracy < 0.00141116 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.92E-09, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.920E-04 total cpu time spent up to now is 13960.1 secs total energy = -4875.93612998 Ry Harris-Foulkes estimate = -4875.93613063 Ry estimated scf accuracy < 0.00001807 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.920E-04 total cpu time spent up to now is 13967.9 secs total energy = -4875.93613021 Ry Harris-Foulkes estimate = -4875.93613077 Ry estimated scf accuracy < 0.00001267 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 1.0 negative rho (up, down): 6.235E-04 4.920E-04 total cpu time spent up to now is 13975.1 secs total energy = -4875.93613043 Ry Harris-Foulkes estimate = -4875.93613067 Ry estimated scf accuracy < 0.00000335 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 1.2 negative rho (up, down): 6.234E-04 4.921E-04 total cpu time spent up to now is 13982.6 secs total energy = -4875.93613034 Ry Harris-Foulkes estimate = -4875.93613083 Ry estimated scf accuracy < 0.00001360 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.921E-04 total cpu time spent up to now is 13989.8 secs total energy = -4875.93613058 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000244 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 13997.1 secs total energy = -4875.93613063 Ry Harris-Foulkes estimate = -4875.93613067 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14005.0 secs total energy = -4875.93613062 Ry Harris-Foulkes estimate = -4875.93613070 Ry estimated scf accuracy < 0.00000152 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14011.9 secs total energy = -4875.93613066 Ry Harris-Foulkes estimate = -4875.93613069 Ry estimated scf accuracy < 0.00000063 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14019.2 secs total energy = -4875.93613067 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14026.3 secs total energy = -4875.93613064 Ry Harris-Foulkes estimate = -4875.93613072 Ry estimated scf accuracy < 0.00000884 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14033.4 secs total energy = -4875.93613067 Ry Harris-Foulkes estimate = -4875.93613069 Ry estimated scf accuracy < 0.00000120 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14040.5 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613069 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14047.6 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14054.8 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14062.6 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14069.7 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.00E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14076.9 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.00E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14084.1 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 6.8E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14091.2 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14098.3 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14105.4 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14112.5 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 7.9E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14119.6 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 7.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14126.7 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.25E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14133.8 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.23E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14140.9 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.01E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14148.1 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.94E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14155.3 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.10E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14162.5 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 2.2E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14169.6 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14176.8 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14183.9 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14191.0 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 2.5E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14198.2 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 4.3E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14205.4 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 1.7E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14212.5 secs total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7303 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7316 constr: 0.0000 atom: 3 charge: 7.6808 magn: 0.6624 constr: 0.0000 atom: 4 charge: 7.6809 magn: 0.6653 constr: 0.0000 atom: 5 charge: 7.6880 magn: 0.6264 constr: 0.0000 atom: 6 charge: 7.6880 magn: 0.6306 constr: 0.0000 atom: 7 charge: 7.6944 magn: 0.6186 constr: 0.0000 atom: 8 charge: 7.6943 magn: 0.6306 constr: 0.0000 atom: 9 charge: 7.6881 magn: 0.6409 constr: 0.0000 atom: 10 charge: 7.6852 magn: 0.6476 constr: 0.0000 atom: 11 charge: 7.6825 magn: 0.7144 constr: 0.0000 atom: 12 charge: 7.6619 magn: 0.5868 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6620 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6550 constr: 0.0000 atom: 17 charge: 7.6881 magn: 0.6283 constr: 0.0000 atom: 18 charge: 7.6881 magn: 0.6173 constr: 0.0000 atom: 19 charge: 7.6932 magn: 0.6188 constr: 0.0000 atom: 20 charge: 7.6943 magn: 0.6327 constr: 0.0000 atom: 21 charge: 7.6873 magn: 0.6529 constr: 0.0000 atom: 22 charge: 7.6898 magn: 0.6461 constr: 0.0000 atom: 23 charge: 7.6659 magn: 0.7016 constr: 0.0000 atom: 24 charge: 7.6696 magn: 0.7023 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7326 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7312 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6621 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6561 constr: 0.0000 atom: 29 charge: 7.6882 magn: 0.6182 constr: 0.0000 atom: 30 charge: 7.6879 magn: 0.6319 constr: 0.0000 atom: 31 charge: 7.6949 magn: 0.6188 constr: 0.0000 atom: 32 charge: 7.6933 magn: 0.6350 constr: 0.0000 atom: 33 charge: 7.6912 magn: 0.6467 constr: 0.0000 atom: 34 charge: 7.6891 magn: 0.6424 constr: 0.0000 atom: 35 charge: 7.6753 magn: 0.7111 constr: 0.0000 atom: 36 charge: 7.6688 magn: 0.6854 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7335 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7322 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6612 constr: 0.0000 atom: 40 charge: 7.6811 magn: 0.6537 constr: 0.0000 atom: 41 charge: 7.6881 magn: 0.6199 constr: 0.0000 atom: 42 charge: 7.6884 magn: 0.6192 constr: 0.0000 atom: 43 charge: 7.6946 magn: 0.6181 constr: 0.0000 atom: 44 charge: 7.6936 magn: 0.6335 constr: 0.0000 atom: 45 charge: 7.6902 magn: 0.6472 constr: 0.0000 atom: 46 charge: 7.6917 magn: 0.6471 constr: 0.0000 atom: 47 charge: 7.6802 magn: 0.7078 constr: 0.0000 atom: 48 charge: 7.6798 magn: 0.7184 constr: 0.0000 atom: 49 charge: 0.8727 magn: 0.0034 constr: 0.0000 atom: 50 charge: 0.5318 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.1485 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5307 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0875 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.3831 magn: -0.0003 constr: 0.0000 total cpu time spent up to now is 14219.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5934 -13.4836 -7.3469 -6.9753 -6.6858 -5.9626 -5.6744 -4.3705 -3.8629 -3.8515 -3.8513 -3.8451 -3.1701 -3.0859 -3.0848 -3.0784 -2.9862 -2.7288 -2.5987 -2.5921 -2.5838 -2.5832 -2.4071 -2.3805 -2.3784 -2.3234 -2.3225 -2.3006 -2.2619 -2.2617 -2.1778 -2.1770 -2.1757 -2.1008 -1.9267 -1.9179 -1.9110 -1.8790 -1.8788 -1.7037 -1.6417 -1.6345 -1.6340 -1.5713 -1.5281 -1.5278 -1.5250 -1.5032 -1.5014 -1.4917 -1.3814 -1.3801 -1.3764 -1.3701 -1.3556 -1.3422 -1.1770 -1.0904 -1.0903 -1.0888 -1.0835 -1.0758 -1.0749 -1.0701 -1.0670 -0.9466 -0.9403 -0.9388 -0.9359 -0.9346 -0.9329 -0.9166 -0.9156 -0.9114 -0.9035 -0.8600 -0.8575 -0.8561 -0.8491 -0.8291 -0.8287 -0.8273 -0.8071 -0.7239 -0.7238 -0.7226 -0.7198 -0.6476 -0.6199 -0.5543 -0.5521 -0.5501 -0.5266 -0.4968 -0.4953 -0.4902 -0.4822 -0.3595 -0.3555 -0.3525 -0.3475 -0.3241 -0.3044 -0.3005 -0.2816 -0.2706 -0.2124 -0.2017 -0.1994 -0.1978 -0.1927 -0.1905 -0.1867 -0.1797 -0.1457 -0.1372 -0.1310 -0.1240 -0.0974 -0.0860 -0.0713 -0.0678 -0.0669 0.0200 0.0250 0.0301 0.0326 0.0433 0.0473 0.0707 0.0831 0.1803 0.1823 0.1884 0.2074 0.2224 0.2226 0.3759 0.3828 0.3858 0.4069 0.4214 0.4733 0.4882 0.4887 0.4888 0.4890 0.4926 0.5011 0.5408 0.5432 0.5508 0.5596 0.5672 0.5755 0.5767 0.5919 0.5980 0.6534 0.6552 0.6832 0.7055 0.7090 0.7135 0.7441 0.7650 0.7666 0.7685 0.7807 0.7977 0.8035 0.8049 0.8060 0.8101 0.8323 0.8362 0.8667 0.8712 0.8822 0.8949 0.8965 0.8973 0.9082 0.9094 0.9600 0.9779 0.9803 0.9819 0.9934 1.0079 1.0097 1.0179 1.0353 1.0620 1.0636 1.0640 1.0702 1.1268 1.1574 1.1722 1.1806 1.2119 1.2154 1.2316 1.2322 1.2389 1.2392 1.2416 1.2429 1.2454 1.2522 1.3368 1.3894 1.3963 1.3998 1.4125 1.4324 1.4351 1.4373 1.4647 1.5016 1.5100 1.5475 1.5493 1.5772 1.5835 1.5842 1.5851 1.5944 1.6000 1.6005 1.6378 1.6381 1.6632 1.6710 1.6746 1.7299 1.7335 1.7374 1.7509 1.7523 1.7546 1.7605 1.7644 1.7706 1.7726 1.7866 1.8613 1.8614 1.8638 1.8652 1.8799 1.8807 1.8847 1.8852 1.9045 1.9089 1.9736 2.1440 2.1447 2.4837 2.4912 2.4944 2.5239 2.5368 2.5478 2.5585 2.6614 3.1104 3.1203 3.1261 3.1340 3.2259 3.2644 3.2773 3.2979 3.3012 3.6188 3.6281 3.6358 3.8484 4.3118 5.1366 5.1550 5.1789 5.2109 5.2552 5.2781 5.5248 6.0962 6.4367 6.5602 6.7081 6.7343 6.7496 6.8469 6.8763 6.8765 6.9134 7.0744 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5934 -13.4837 -7.3488 -6.9691 -6.3396 -5.9317 -5.3709 -5.3089 -4.4254 -4.0680 -3.6061 -3.5994 -3.2490 -3.0326 -2.9777 -2.9664 -2.9486 -2.8031 -2.7047 -2.6973 -2.6572 -2.6119 -2.4132 -2.3975 -2.3620 -2.2721 -2.2410 -2.2008 -2.1924 -2.0757 -2.0633 -2.0552 -2.0381 -2.0012 -1.8590 -1.8125 -1.8012 -1.7753 -1.7667 -1.7321 -1.7170 -1.7091 -1.7004 -1.6059 -1.5744 -1.5100 -1.4873 -1.4823 -1.4749 -1.4692 -1.4598 -1.4472 -1.4196 -1.3759 -1.3747 -1.3629 -1.3379 -1.3272 -1.2934 -1.2821 -1.2793 -1.2658 -1.2109 -1.2003 -1.1879 -1.1123 -1.0323 -1.0275 -0.9568 -0.9511 -0.9102 -0.9059 -0.9017 -0.9000 -0.8899 -0.8866 -0.8852 -0.8732 -0.8318 -0.7241 -0.7182 -0.6726 -0.6678 -0.6380 -0.6173 -0.6085 -0.5935 -0.5699 -0.5303 -0.5165 -0.4974 -0.4957 -0.4946 -0.4854 -0.4695 -0.4563 -0.4406 -0.4290 -0.3864 -0.3583 -0.3519 -0.2813 -0.2498 -0.2475 -0.2226 -0.2219 -0.2135 -0.2035 -0.1953 -0.1894 -0.1813 -0.1721 -0.1334 -0.1235 -0.1027 -0.0781 -0.0714 -0.0487 -0.0441 -0.0189 0.0013 0.0121 0.0174 0.0212 0.0238 0.0283 0.0627 0.0750 0.1239 0.1344 0.1457 0.1504 0.1594 0.1723 0.1820 0.1852 0.2144 0.2183 0.2305 0.3237 0.3317 0.3541 0.3601 0.3743 0.3786 0.3875 0.3914 0.3963 0.4014 0.4233 0.4325 0.4359 0.4658 0.4684 0.5334 0.5881 0.5923 0.6069 0.6186 0.6249 0.6332 0.6353 0.6440 0.6450 0.6498 0.6570 0.6723 0.6985 0.7811 0.7910 0.7976 0.7989 0.8409 0.8450 0.8533 0.8582 0.9158 0.9203 0.9215 0.9396 0.9554 0.9715 0.9989 1.0158 1.0205 1.0439 1.0453 1.0556 1.1087 1.1229 1.1443 1.1492 1.1541 1.1675 1.1800 1.1815 1.1920 1.2048 1.2105 1.2202 1.2345 1.2496 1.2719 1.2797 1.2829 1.2886 1.2937 1.3042 1.3150 1.3726 1.3805 1.3918 1.3965 1.4049 1.4081 1.4116 1.4191 1.4469 1.4654 1.4678 1.4945 1.4979 1.5033 1.5052 1.5451 1.5662 1.5699 1.5754 1.5768 1.5828 1.5969 1.6012 1.6052 1.6147 1.6240 1.6272 1.6419 1.6589 1.6628 1.6800 1.6823 1.6896 1.6932 1.6957 1.6977 1.7227 1.7233 1.7609 1.7666 1.7693 1.7730 1.7816 1.8032 1.8665 1.8822 1.8897 1.9189 1.9260 1.9840 2.1592 2.1642 2.2050 2.2121 2.3629 2.3658 2.4108 2.4461 2.4522 2.6406 2.8441 3.3947 3.4463 3.6052 3.6278 3.6468 3.7551 3.9505 4.0881 4.6186 4.6964 4.9580 4.9656 4.9820 5.0240 5.2154 5.2591 5.3963 5.5999 5.7553 6.0521 6.2824 6.4429 6.5500 6.7904 6.8492 6.9173 6.9709 7.0413 7.2096 7.2428 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5933 -13.4846 -7.3490 -6.9686 -6.0153 -5.8869 -5.0591 -5.0039 -4.9986 -4.1758 -4.1636 -4.1318 -3.8014 -3.4887 -3.1529 -3.0812 -2.8201 -2.6647 -2.4908 -2.4441 -2.4261 -2.2016 -2.1773 -2.1750 -2.1661 -2.1153 -2.0833 -2.0568 -2.0357 -2.0276 -1.9980 -1.9825 -1.9433 -1.9036 -1.7784 -1.7723 -1.7561 -1.7489 -1.7083 -1.7078 -1.6966 -1.6359 -1.6205 -1.6174 -1.6026 -1.5965 -1.5835 -1.5692 -1.5329 -1.5298 -1.5130 -1.5070 -1.4719 -1.4643 -1.4629 -1.4562 -1.4200 -1.4001 -1.3940 -1.3646 -1.3131 -1.3112 -1.1735 -1.1704 -1.1542 -1.1425 -1.1125 -1.0519 -1.0460 -1.0120 -0.9957 -0.9908 -0.9486 -0.9284 -0.9230 -0.8933 -0.8603 -0.8532 -0.7324 -0.7162 -0.7044 -0.7023 -0.6998 -0.6956 -0.6790 -0.6272 -0.6159 -0.6048 -0.6031 -0.5917 -0.5360 -0.5145 -0.5064 -0.5058 -0.4063 -0.3796 -0.3790 -0.3234 -0.3037 -0.3002 -0.2772 -0.2495 -0.2430 -0.2305 -0.2082 -0.2058 -0.1968 -0.1873 -0.1680 -0.1437 -0.1406 -0.1351 -0.1308 -0.1261 -0.0496 -0.0417 -0.0337 -0.0191 -0.0116 -0.0010 0.0073 0.0153 0.0249 0.0336 0.0452 0.0676 0.0701 0.0820 0.0885 0.1012 0.1366 0.1427 0.1492 0.1568 0.1677 0.1844 0.2012 0.2059 0.2173 0.2309 0.2820 0.3267 0.3353 0.3364 0.3602 0.3730 0.3750 0.4112 0.4246 0.4295 0.4392 0.4449 0.4454 0.4467 0.4486 0.4776 0.4837 0.5395 0.5853 0.5986 0.6414 0.6499 0.6520 0.6622 0.6689 0.6855 0.6885 0.6917 0.7005 0.7037 0.7058 0.7410 0.7695 0.7942 0.8062 0.8188 0.8559 0.8650 0.8681 0.8700 0.8775 0.9504 0.9565 0.9591 0.9658 0.9822 1.0106 1.0366 1.0450 1.0513 1.0912 1.0981 1.1006 1.1080 1.1115 1.1160 1.1202 1.1235 1.1499 1.1646 1.1683 1.2119 1.2192 1.2749 1.2763 1.2854 1.2886 1.2935 1.2997 1.3280 1.3412 1.3491 1.3513 1.3537 1.3690 1.3818 1.3932 1.4024 1.4165 1.4194 1.4573 1.4847 1.5088 1.5204 1.5351 1.5381 1.5838 1.6046 1.6086 1.6236 1.6347 1.6410 1.6438 1.6465 1.6654 1.6737 1.6750 1.6803 1.6858 1.6968 1.7078 1.7339 1.7421 1.7492 1.7553 1.7604 1.7634 1.7652 1.7737 1.7834 1.7855 1.7891 1.7951 1.7993 1.8025 1.8311 1.8673 1.8753 1.8787 1.9497 2.3608 2.4364 2.4668 2.4699 2.6064 2.9439 3.1370 3.1626 3.5713 3.5788 3.7957 3.8977 3.9181 3.9388 4.1681 4.2054 4.2699 4.3018 4.3134 4.4436 4.4476 4.5540 5.3650 5.4278 5.5127 5.5232 5.5396 5.5875 5.6759 5.9328 5.9373 6.0580 6.1877 6.4311 6.4578 6.5605 6.6858 6.7744 6.8191 6.8418 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5933 -13.4846 -7.3472 -6.9711 -6.3383 -5.9148 -5.3737 -5.3126 -4.4314 -4.0726 -3.6022 -3.5993 -3.2665 -3.0107 -2.9777 -2.9634 -2.9487 -2.8126 -2.7041 -2.6972 -2.6602 -2.5977 -2.4133 -2.3982 -2.3580 -2.2724 -2.2480 -2.2032 -2.1949 -2.0760 -2.0635 -2.0555 -2.0389 -1.9941 -1.8552 -1.8134 -1.8010 -1.7753 -1.7669 -1.7321 -1.7223 -1.7101 -1.7016 -1.6048 -1.5782 -1.5117 -1.4875 -1.4835 -1.4749 -1.4677 -1.4578 -1.4475 -1.4194 -1.3759 -1.3741 -1.3648 -1.3376 -1.3270 -1.2932 -1.2838 -1.2785 -1.2669 -1.2129 -1.1999 -1.1885 -1.1122 -1.0325 -1.0269 -0.9573 -0.9527 -0.9107 -0.9062 -0.9013 -0.9005 -0.8896 -0.8859 -0.8847 -0.8742 -0.8314 -0.7245 -0.7200 -0.6723 -0.6676 -0.6380 -0.6172 -0.6043 -0.5937 -0.5609 -0.5276 -0.5224 -0.4973 -0.4961 -0.4916 -0.4835 -0.4684 -0.4613 -0.4404 -0.4314 -0.3861 -0.3573 -0.3516 -0.2821 -0.2506 -0.2481 -0.2237 -0.2216 -0.2159 -0.2049 -0.1930 -0.1876 -0.1821 -0.1756 -0.1336 -0.1247 -0.0997 -0.0780 -0.0709 -0.0483 -0.0442 -0.0162 -0.0013 0.0126 0.0181 0.0209 0.0241 0.0274 0.0647 0.0713 0.1220 0.1349 0.1448 0.1499 0.1625 0.1728 0.1821 0.1853 0.2145 0.2194 0.2302 0.3229 0.3313 0.3539 0.3588 0.3740 0.3784 0.3871 0.3892 0.3971 0.4014 0.4209 0.4331 0.4358 0.4678 0.4712 0.5313 0.5884 0.6004 0.6072 0.6189 0.6221 0.6327 0.6379 0.6445 0.6461 0.6490 0.6551 0.6730 0.6942 0.7810 0.7909 0.7959 0.7984 0.8398 0.8428 0.8504 0.8680 0.9129 0.9201 0.9242 0.9396 0.9559 0.9716 0.9994 1.0187 1.0211 1.0385 1.0480 1.0560 1.1074 1.1227 1.1435 1.1501 1.1542 1.1665 1.1801 1.1842 1.1932 1.2041 1.2108 1.2197 1.2277 1.2495 1.2712 1.2798 1.2827 1.2876 1.2935 1.3031 1.3152 1.3710 1.3796 1.3889 1.3968 1.4047 1.4080 1.4113 1.4182 1.4434 1.4685 1.4725 1.4951 1.4978 1.5036 1.5054 1.5444 1.5673 1.5698 1.5750 1.5770 1.5829 1.5963 1.5993 1.6063 1.6153 1.6245 1.6283 1.6410 1.6576 1.6637 1.6787 1.6815 1.6889 1.6930 1.6955 1.6974 1.7194 1.7233 1.7613 1.7662 1.7696 1.7728 1.7832 1.8056 1.8646 1.8829 1.8897 1.9191 1.9290 1.9842 2.1584 2.1664 2.2056 2.2113 2.3588 2.3710 2.4005 2.4475 2.4583 2.6362 2.8459 3.4057 3.4328 3.6098 3.6186 3.6414 3.7424 3.9387 4.0862 4.6339 4.6801 4.9615 4.9641 4.9778 5.0178 5.1449 5.2855 5.3901 5.5944 5.7679 6.0522 6.2328 6.4254 6.5435 6.7783 6.8874 6.9206 6.9621 7.0796 7.2218 7.2443 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5932 -13.4846 -7.3489 -6.9686 -6.0130 -5.8897 -5.0614 -5.0025 -4.9982 -4.1739 -4.1614 -4.1327 -3.8051 -3.4915 -3.1413 -3.0804 -2.8354 -2.6622 -2.4893 -2.4439 -2.4234 -2.2010 -2.1773 -2.1755 -2.1664 -2.1134 -2.0821 -2.0596 -2.0354 -2.0283 -1.9977 -1.9813 -1.9433 -1.9036 -1.7784 -1.7725 -1.7562 -1.7482 -1.7085 -1.7079 -1.6964 -1.6361 -1.6210 -1.6159 -1.6019 -1.5976 -1.5855 -1.5680 -1.5325 -1.5291 -1.5130 -1.5078 -1.4733 -1.4645 -1.4630 -1.4563 -1.4190 -1.4004 -1.3940 -1.3646 -1.3130 -1.3121 -1.1734 -1.1707 -1.1544 -1.1414 -1.1127 -1.0513 -1.0459 -1.0123 -0.9967 -0.9927 -0.9440 -0.9258 -0.9241 -0.8934 -0.8613 -0.8540 -0.7285 -0.7235 -0.7060 -0.7017 -0.6988 -0.6965 -0.6799 -0.6291 -0.6167 -0.6051 -0.6030 -0.5919 -0.5333 -0.5089 -0.5063 -0.5041 -0.4119 -0.3801 -0.3781 -0.3232 -0.3048 -0.2991 -0.2770 -0.2497 -0.2419 -0.2289 -0.2091 -0.2069 -0.1968 -0.1867 -0.1688 -0.1441 -0.1392 -0.1348 -0.1305 -0.1263 -0.0466 -0.0392 -0.0368 -0.0202 -0.0176 0.0057 0.0120 0.0145 0.0240 0.0351 0.0451 0.0671 0.0701 0.0791 0.0861 0.1000 0.1359 0.1429 0.1479 0.1561 0.1708 0.1854 0.2007 0.2061 0.2174 0.2326 0.2813 0.3290 0.3328 0.3368 0.3605 0.3727 0.3735 0.4116 0.4273 0.4326 0.4384 0.4444 0.4459 0.4467 0.4497 0.4751 0.4819 0.5368 0.5811 0.6003 0.6356 0.6483 0.6523 0.6626 0.6749 0.6846 0.6896 0.6939 0.7021 0.7029 0.7091 0.7414 0.7698 0.7922 0.8043 0.8204 0.8572 0.8650 0.8672 0.8697 0.8781 0.9494 0.9578 0.9591 0.9693 0.9772 1.0094 1.0370 1.0451 1.0511 1.0895 1.0966 1.0999 1.1089 1.1118 1.1166 1.1207 1.1236 1.1476 1.1623 1.1685 1.2126 1.2187 1.2759 1.2768 1.2870 1.2914 1.2937 1.3016 1.3286 1.3465 1.3496 1.3521 1.3537 1.3651 1.3820 1.3928 1.4017 1.4097 1.4188 1.4571 1.4831 1.5084 1.5210 1.5368 1.5393 1.5844 1.6053 1.6077 1.6210 1.6344 1.6405 1.6444 1.6468 1.6672 1.6735 1.6748 1.6803 1.6858 1.6960 1.7081 1.7327 1.7427 1.7499 1.7559 1.7606 1.7632 1.7648 1.7737 1.7826 1.7860 1.7885 1.7960 1.7991 1.8040 1.8305 1.8676 1.8763 1.8774 1.9466 2.3612 2.4379 2.4659 2.4701 2.6071 2.9346 3.1384 3.1599 3.5745 3.5765 3.8026 3.8999 3.9188 3.9617 4.1703 4.1978 4.2759 4.3011 4.3205 4.4405 4.4476 4.5103 5.3851 5.4453 5.5102 5.5245 5.5406 5.5724 5.7341 5.9276 5.9355 6.0324 6.1652 6.4277 6.4616 6.5017 6.6966 6.7988 6.8254 6.8605 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5846 -13.4810 -7.3452 -6.9715 -6.7340 -5.9739 -5.7128 -4.4027 -3.8688 -3.8602 -3.8601 -3.8541 -3.1358 -3.0646 -3.0636 -3.0574 -2.9350 -2.6143 -2.2621 -2.2604 -2.2398 -2.2385 -2.1275 -2.0739 -2.0738 -2.0659 -2.0646 -2.0637 -2.0353 -2.0297 -2.0265 -1.9931 -1.9925 -1.9551 -1.5398 -1.5139 -1.4017 -1.3739 -1.3345 -1.3340 -1.3233 -1.2988 -1.2988 -1.2109 -1.2106 -1.2087 -1.1574 -1.0175 -1.0156 -1.0128 -1.0094 -0.9920 -0.9372 -0.9364 -0.9259 -0.8539 -0.7016 -0.6950 -0.6943 -0.6849 -0.5816 -0.5289 -0.5023 -0.4985 -0.4975 -0.4943 -0.3990 -0.3976 -0.3902 -0.3882 -0.3858 -0.3809 -0.3781 -0.3752 -0.3747 -0.3689 -0.3192 -0.3141 -0.3070 -0.2738 -0.2462 -0.2460 -0.2448 -0.2394 -0.1719 -0.1715 -0.1714 -0.1702 -0.0496 -0.0460 -0.0455 -0.0331 -0.0186 -0.0156 -0.0120 -0.0069 -0.0062 0.1614 0.1635 0.1940 0.1950 0.2429 0.2573 0.2617 0.2688 0.3259 0.3336 0.3505 0.3549 0.3772 0.3796 0.3809 0.3815 0.3898 0.4552 0.4645 0.4670 0.4730 0.4908 0.4946 0.5730 0.5877 0.5975 0.5993 0.6020 0.6029 0.6056 0.6660 0.6680 0.6807 0.6940 0.7932 0.8028 0.8079 0.8186 0.8202 0.8307 0.8359 0.8448 0.9317 0.9322 1.0226 1.0764 1.1390 1.1507 1.1581 1.1710 1.1773 1.1831 1.1945 1.2036 1.2043 1.2044 1.2053 1.2355 1.2370 1.2449 1.2638 1.2644 1.2839 1.2853 1.2943 1.3312 1.3640 1.3652 1.3675 1.3703 1.3753 1.3763 1.4059 1.4365 1.4421 1.4573 1.4783 1.4806 1.4900 1.5074 1.5114 1.5122 1.5171 1.5495 1.5640 1.5665 1.5695 1.6084 1.6087 1.6095 1.6104 1.6234 1.6423 1.6548 1.6582 1.6652 1.6956 1.7110 1.7114 1.7119 1.7314 1.7697 1.7756 1.8154 1.8198 1.8295 1.8406 1.8541 1.9133 1.9399 1.9476 1.9662 1.9719 1.9734 1.9768 1.9823 1.9829 1.9900 1.9932 2.0092 2.0572 2.0594 2.0621 2.1146 2.1476 2.1820 2.2586 2.3078 2.3102 2.3328 2.3577 2.3585 2.3597 2.3696 2.3775 2.3807 2.3844 2.3890 2.3936 2.3980 2.4131 2.4135 2.4384 2.4389 2.4901 2.5123 2.5160 2.5174 2.5203 2.5229 2.5337 2.6022 2.6292 2.6447 2.6455 2.6625 2.6649 2.6712 2.6731 2.6735 2.6790 2.8099 2.8422 2.8503 2.8822 2.9519 2.9810 3.0536 3.0667 3.0703 3.1018 3.3090 3.5230 3.5360 3.5400 3.6033 3.7615 3.7660 3.7683 3.7820 4.0488 4.0575 4.0662 4.2141 4.3328 5.1648 5.1845 5.2453 5.4357 5.4791 5.5084 5.7412 6.0897 6.5240 6.5671 6.7938 6.8197 6.8513 6.9446 7.0486 7.0740 7.0740 7.1095 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5846 -13.4810 -7.3470 -6.9634 -6.3884 -5.9357 -5.4158 -5.3523 -4.4586 -4.0938 -3.5976 -3.5920 -3.2400 -2.9625 -2.8933 -2.8856 -2.8804 -2.7135 -2.5718 -2.4907 -2.4869 -2.4334 -2.0948 -2.0895 -2.0641 -2.0502 -2.0107 -1.9163 -1.8805 -1.8353 -1.8180 -1.8060 -1.6706 -1.6499 -1.4954 -1.3860 -1.3720 -1.3660 -1.3567 -1.3367 -1.2636 -1.2247 -1.2176 -1.2136 -1.1999 -1.1900 -1.1412 -1.0222 -1.0102 -0.9639 -0.9593 -0.9463 -0.9211 -0.9191 -0.9166 -0.9124 -0.9016 -0.8517 -0.8500 -0.8252 -0.8169 -0.8082 -0.7421 -0.6411 -0.6176 -0.5684 -0.5223 -0.4978 -0.4925 -0.4800 -0.4602 -0.4308 -0.4260 -0.4006 -0.3886 -0.3801 -0.3738 -0.3676 -0.3405 -0.2692 -0.1551 -0.1337 -0.1314 -0.1071 -0.0961 -0.0935 -0.0732 -0.0584 -0.0165 -0.0105 -0.0048 0.0132 0.0300 0.0320 0.0389 0.0415 0.1236 0.1267 0.1567 0.1782 0.2877 0.2972 0.3101 0.3159 0.3184 0.3250 0.3446 0.3459 0.3672 0.3735 0.3825 0.3857 0.4261 0.4456 0.4599 0.4919 0.4931 0.4944 0.5461 0.5555 0.5846 0.5887 0.5942 0.5968 0.6295 0.6452 0.6507 0.6688 0.6733 0.6956 0.7711 0.7954 0.7984 0.8178 0.8244 0.8336 0.8396 0.8731 0.9387 0.9410 0.9426 0.9856 0.9893 0.9968 1.0001 1.0110 1.0313 1.0345 1.0447 1.0502 1.0587 1.0857 1.0996 1.1075 1.1226 1.1894 1.1930 1.2066 1.2128 1.2166 1.2312 1.2613 1.2631 1.2701 1.2774 1.2876 1.3558 1.3604 1.3679 1.3882 1.4018 1.4082 1.4219 1.4316 1.4619 1.4778 1.5044 1.5447 1.5606 1.5634 1.5689 1.5823 1.6042 1.6484 1.6621 1.6637 1.6817 1.6854 1.6988 1.7263 1.7313 1.7579 1.7802 1.8099 1.8139 1.8450 1.8556 1.8566 1.8658 1.8916 1.9139 1.9168 1.9274 1.9550 1.9581 1.9811 1.9832 2.0031 2.0230 2.0304 2.0443 2.0484 2.0527 2.0596 2.0631 2.0672 2.0756 2.1059 2.1482 2.1542 2.1984 2.2004 2.2097 2.2128 2.2224 2.2448 2.2500 2.2552 2.2616 2.2728 2.2781 2.2813 2.2935 2.3001 2.3124 2.3322 2.3646 2.3719 2.3816 2.4034 2.4157 2.4271 2.4294 2.4382 2.4400 2.4454 2.4578 2.4815 2.4873 2.5191 2.5245 2.5300 2.5465 2.5995 2.6476 2.6697 2.6758 2.7148 2.7693 2.7728 2.7868 2.7982 2.8032 2.9013 2.9126 2.9146 2.9704 3.0107 3.1395 3.3092 3.6666 3.7281 3.8157 3.9930 3.9975 4.0234 4.2254 4.4561 4.8333 4.9261 5.0788 5.2150 5.2945 5.3077 5.3917 5.4629 5.5616 5.7569 5.9338 6.1684 6.3274 6.4536 6.7423 6.8676 6.9140 7.0051 7.0575 7.1393 7.3598 7.4196 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5845 -13.4820 -7.3473 -6.9627 -6.0554 -5.8956 -5.0999 -5.0420 -5.0366 -4.1925 -4.1809 -4.1419 -3.8131 -3.4375 -3.1009 -3.0307 -2.6835 -2.5125 -2.3575 -2.2747 -2.2567 -1.8642 -1.8619 -1.8535 -1.8490 -1.8281 -1.7923 -1.7763 -1.7631 -1.7373 -1.7265 -1.6882 -1.6398 -1.6094 -1.3709 -1.3684 -1.3557 -1.3403 -1.3251 -1.3212 -1.2484 -1.2394 -1.2000 -1.1740 -1.1723 -1.1481 -1.1398 -1.1146 -1.1100 -1.1043 -1.0967 -1.0631 -0.9859 -0.9847 -0.9655 -0.9432 -0.9200 -0.9170 -0.9113 -0.8323 -0.7882 -0.7862 -0.7836 -0.7349 -0.7318 -0.7043 -0.6449 -0.6003 -0.5933 -0.5657 -0.4740 -0.4689 -0.4484 -0.4254 -0.4201 -0.3786 -0.3742 -0.3720 -0.3173 -0.2955 -0.2721 -0.2261 -0.2230 -0.2163 -0.1686 -0.1540 -0.0714 -0.0690 -0.0217 -0.0208 0.0161 0.0182 0.0701 0.0705 0.1390 0.1821 0.2070 0.2096 0.2230 0.2343 0.2512 0.2547 0.2718 0.2734 0.3029 0.3513 0.3677 0.3710 0.3753 0.3935 0.3972 0.3982 0.4039 0.4132 0.4466 0.4627 0.5104 0.5888 0.5965 0.6000 0.6117 0.6158 0.6498 0.6618 0.6647 0.6811 0.6903 0.6931 0.7118 0.7155 0.7755 0.7804 0.8076 0.8106 0.8174 0.8336 0.8418 0.8431 0.8469 0.8607 0.8873 0.9429 0.9668 0.9703 0.9767 0.9852 0.9915 1.0031 1.0122 1.0157 1.0247 1.0502 1.0566 1.0683 1.1057 1.1093 1.1119 1.1311 1.2225 1.2328 1.2688 1.2711 1.2880 1.2949 1.3108 1.3160 1.3167 1.3241 1.3385 1.3645 1.3660 1.4150 1.4261 1.4387 1.4412 1.4536 1.4819 1.5054 1.5093 1.5125 1.5173 1.5717 1.5792 1.5819 1.5914 1.5967 1.6111 1.6837 1.7206 1.7254 1.7286 1.7300 1.7452 1.7657 1.7733 1.7780 1.7902 1.7961 1.8007 1.8200 1.8238 1.8667 1.8942 1.9114 1.9141 1.9441 1.9488 1.9558 1.9875 2.0068 2.0101 2.0124 2.0216 2.0256 2.0479 2.0499 2.0603 2.0707 2.0917 2.0970 2.1180 2.1547 2.1588 2.1756 2.2306 2.2436 2.2610 2.2870 2.3080 2.3335 2.3384 2.3486 2.3565 2.3634 2.3734 2.3880 2.3900 2.3912 2.3968 2.4069 2.4288 2.4730 2.4806 2.4875 2.4963 2.5082 2.5141 2.5172 2.5265 2.5342 2.5359 2.5508 2.5576 2.5702 2.5743 2.5974 2.6012 2.6436 2.6519 2.6694 2.8807 2.8954 3.0063 3.0075 3.0336 3.3164 3.5786 3.6043 4.0237 4.0365 4.0874 4.2199 4.2936 4.3116 4.4768 4.5175 4.5330 4.5447 4.5545 4.7052 4.7150 4.7664 5.4766 5.5662 5.7160 5.7554 5.7736 5.7841 5.8696 6.1373 6.2041 6.2074 6.2861 6.5875 6.6578 6.6804 6.7398 6.8215 7.0031 7.0248 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5845 -13.4821 -7.3453 -6.9655 -6.3871 -5.9174 -5.4185 -5.3565 -4.4647 -4.0986 -3.5937 -3.5919 -3.2574 -2.9375 -2.8937 -2.8845 -2.8802 -2.7270 -2.5668 -2.4892 -2.4868 -2.4260 -2.0951 -2.0891 -2.0643 -2.0508 -2.0229 -1.9156 -1.8792 -1.8365 -1.8134 -1.8029 -1.6706 -1.6508 -1.4921 -1.3863 -1.3753 -1.3667 -1.3566 -1.3412 -1.2638 -1.2249 -1.2179 -1.2152 -1.1976 -1.1907 -1.1422 -1.0217 -1.0117 -0.9651 -0.9588 -0.9456 -0.9219 -0.9192 -0.9167 -0.9118 -0.9004 -0.8506 -0.8496 -0.8264 -0.8151 -0.8116 -0.7449 -0.6410 -0.6181 -0.5619 -0.5214 -0.4995 -0.4922 -0.4795 -0.4646 -0.4292 -0.4272 -0.4030 -0.3848 -0.3791 -0.3744 -0.3673 -0.3401 -0.2685 -0.1546 -0.1333 -0.1318 -0.1065 -0.0968 -0.0936 -0.0739 -0.0579 -0.0173 -0.0109 -0.0049 0.0133 0.0318 0.0330 0.0371 0.0415 0.1237 0.1260 0.1557 0.1790 0.2868 0.2973 0.3087 0.3150 0.3197 0.3253 0.3424 0.3465 0.3708 0.3730 0.3818 0.3837 0.4267 0.4461 0.4646 0.4915 0.4933 0.4944 0.5459 0.5542 0.5853 0.5873 0.5945 0.5973 0.6299 0.6445 0.6526 0.6678 0.6720 0.6929 0.7705 0.7954 0.7983 0.8174 0.8283 0.8333 0.8387 0.8732 0.9385 0.9412 0.9431 0.9739 0.9888 0.9984 1.0012 1.0108 1.0332 1.0357 1.0446 1.0474 1.0606 1.0829 1.1027 1.1128 1.1215 1.1874 1.1981 1.2096 1.2111 1.2166 1.2308 1.2606 1.2615 1.2657 1.2808 1.2875 1.3576 1.3601 1.3649 1.3879 1.4013 1.4080 1.4246 1.4344 1.4621 1.4770 1.5036 1.5446 1.5601 1.5627 1.5703 1.5817 1.6041 1.6446 1.6621 1.6630 1.6792 1.6873 1.6996 1.7265 1.7307 1.7586 1.7812 1.8103 1.8138 1.8373 1.8551 1.8568 1.8669 1.8907 1.9144 1.9157 1.9287 1.9535 1.9585 1.9789 1.9837 2.0002 2.0227 2.0297 2.0441 2.0465 2.0500 2.0586 2.0649 2.0673 2.0796 2.1074 2.1448 2.1587 2.1986 2.2018 2.2099 2.2128 2.2227 2.2436 2.2490 2.2545 2.2628 2.2694 2.2804 2.2852 2.2904 2.2995 2.3125 2.3327 2.3645 2.3715 2.3774 2.4038 2.4166 2.4271 2.4292 2.4378 2.4400 2.4452 2.4575 2.4815 2.4882 2.5194 2.5253 2.5314 2.5466 2.5980 2.6481 2.6703 2.6762 2.7149 2.7681 2.7739 2.7869 2.7983 2.8026 2.8963 2.9120 2.9171 2.9688 3.0163 3.1348 3.3110 3.6756 3.7170 3.8151 3.9704 3.9942 4.0273 4.2122 4.4559 4.8488 4.9093 5.0760 5.2153 5.2919 5.3031 5.3211 5.4939 5.5692 5.7425 5.9335 6.1695 6.3051 6.4255 6.7358 6.8907 6.9000 6.9940 7.0800 7.2193 7.3459 7.4083 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5845 -13.4820 -7.3472 -6.9627 -6.0537 -5.8978 -5.1023 -5.0407 -5.0360 -4.1905 -4.1784 -4.1429 -3.8168 -3.4407 -3.0887 -3.0299 -2.7021 -2.5088 -2.3536 -2.2746 -2.2536 -1.8631 -1.8613 -1.8537 -1.8490 -1.8316 -1.7923 -1.7761 -1.7624 -1.7371 -1.7269 -1.6863 -1.6398 -1.6094 -1.3713 -1.3681 -1.3555 -1.3403 -1.3251 -1.3214 -1.2484 -1.2349 -1.2042 -1.1746 -1.1728 -1.1480 -1.1413 -1.1146 -1.1103 -1.1052 -1.0953 -1.0623 -0.9858 -0.9848 -0.9662 -0.9428 -0.9194 -0.9174 -0.9112 -0.8325 -0.7891 -0.7863 -0.7841 -0.7354 -0.7330 -0.7025 -0.6447 -0.5956 -0.5874 -0.5734 -0.4763 -0.4680 -0.4479 -0.4250 -0.4208 -0.3796 -0.3743 -0.3730 -0.3173 -0.2942 -0.2731 -0.2279 -0.2229 -0.2167 -0.1729 -0.1470 -0.0720 -0.0673 -0.0226 -0.0204 0.0166 0.0176 0.0700 0.0703 0.1382 0.1819 0.2055 0.2105 0.2230 0.2352 0.2519 0.2550 0.2722 0.2738 0.3028 0.3505 0.3684 0.3699 0.3737 0.3934 0.3977 0.3987 0.4050 0.4133 0.4497 0.4593 0.5112 0.5884 0.5973 0.5998 0.6053 0.6245 0.6496 0.6638 0.6667 0.6801 0.6893 0.6903 0.7107 0.7170 0.7757 0.7830 0.8055 0.8107 0.8192 0.8334 0.8418 0.8440 0.8468 0.8637 0.8810 0.9371 0.9665 0.9702 0.9782 0.9850 0.9880 1.0056 1.0128 1.0166 1.0246 1.0522 1.0625 1.0668 1.1054 1.1098 1.1126 1.1311 1.2184 1.2355 1.2663 1.2689 1.2830 1.3006 1.3114 1.3167 1.3178 1.3226 1.3433 1.3645 1.3662 1.4141 1.4199 1.4389 1.4415 1.4544 1.4824 1.5052 1.5109 1.5129 1.5154 1.5726 1.5802 1.5833 1.5869 1.5962 1.6085 1.6774 1.7216 1.7257 1.7270 1.7317 1.7426 1.7670 1.7747 1.7774 1.7921 1.7953 1.8014 1.8206 1.8256 1.8677 1.8945 1.9115 1.9154 1.9485 1.9532 1.9571 1.9874 2.0063 2.0086 2.0134 2.0203 2.0240 2.0356 2.0578 2.0606 2.0709 2.0889 2.0965 2.1179 2.1551 2.1589 2.1754 2.2328 2.2441 2.2611 2.2860 2.3085 2.3329 2.3403 2.3489 2.3590 2.3629 2.3737 2.3880 2.3896 2.3915 2.3950 2.4068 2.4286 2.4732 2.4800 2.4882 2.4965 2.5073 2.5140 2.5170 2.5265 2.5339 2.5372 2.5499 2.5591 2.5701 2.5747 2.5939 2.6011 2.6441 2.6518 2.6660 2.8814 2.9005 3.0058 3.0070 3.0310 3.3098 3.5801 3.6020 4.0260 4.0347 4.0943 4.2425 4.2975 4.3119 4.4802 4.5229 4.5267 4.5476 4.5503 4.6946 4.7137 4.7390 5.4828 5.5827 5.7368 5.7605 5.7724 5.7864 5.9007 6.1144 6.2012 6.2077 6.2685 6.5240 6.6573 6.6676 6.7470 6.8448 7.0142 7.0314 the Fermi energy is 2.3226 ev ! total energy = -4875.93613068 Ry Harris-Foulkes estimate = -4875.93613068 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70893.90503960 Ry hartree contribution = 35983.91993342 Ry xc contribution = -2022.16044023 Ry ewald contribution = 32058.53299867 Ry Dispersion Correction = -2.26221627 Ry smearing contrib. (-TS) = -0.06136668 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell convergence has been achieved in 50 iterations negative rho (up, down): 6.234E-04 4.919E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000519 0.00033790 0.00785217 atom 2 type 1 force = -0.00039097 0.00000168 0.00782903 atom 3 type 1 force = -0.00011812 0.00007621 0.00603798 atom 4 type 1 force = -0.00003480 -0.00002480 0.00718590 atom 5 type 1 force = -0.00132923 0.00094677 -0.01534512 atom 6 type 1 force = -0.00132158 0.00084748 -0.01561590 atom 7 type 1 force = 0.00036947 -0.00019588 -0.00049513 atom 8 type 1 force = -0.00028182 0.00119263 0.00018762 atom 9 type 1 force = 0.00061615 -0.00006828 -0.00018882 atom 10 type 1 force = 0.00018755 -0.00157376 0.00074135 atom 11 type 1 force = 0.00086334 0.00015707 0.00068070 atom 12 type 1 force = 0.00078438 -0.00195956 0.00104472 atom 13 type 1 force = -0.00003233 -0.00035030 0.00786098 atom 14 type 1 force = 0.00024875 0.00002316 0.00786778 atom 15 type 1 force = -0.00013495 -0.00004071 0.00602562 atom 16 type 1 force = -0.00003843 0.00011488 0.00612932 atom 17 type 1 force = -0.00132932 0.00054110 -0.01582933 atom 18 type 1 force = -0.00129598 0.00048985 -0.01518631 atom 19 type 1 force = 0.00129124 0.00066482 0.00078732 atom 20 type 1 force = -0.00024287 -0.00069993 0.00038086 atom 21 type 1 force = -0.00061257 -0.00016467 0.00134932 atom 22 type 1 force = -0.00023589 0.00057350 0.00040973 atom 23 type 1 force = 0.00061819 0.00008824 0.00021213 atom 24 type 1 force = 0.00082447 -0.00032160 0.00161381 atom 25 type 1 force = -0.00000992 -0.00027581 0.00790037 atom 26 type 1 force = 0.00033835 0.00003691 0.00782547 atom 27 type 1 force = 0.00000255 0.00006765 0.00614699 atom 28 type 1 force = -0.00001839 -0.00000762 0.00614779 atom 29 type 1 force = -0.00087711 0.00060479 -0.01535766 atom 30 type 1 force = -0.00079270 0.00069808 -0.01543951 atom 31 type 1 force = -0.00098335 -0.00174508 0.00096227 atom 32 type 1 force = -0.00007746 0.00055318 0.00017586 atom 33 type 1 force = 0.00136556 -0.00055425 -0.00173769 atom 34 type 1 force = 0.00067463 0.00031096 0.00018828 atom 35 type 1 force = -0.00014830 -0.00045958 0.00091644 atom 36 type 1 force = -0.00020542 -0.00035081 0.00044109 atom 37 type 1 force = -0.00001120 0.00027363 0.00785188 atom 38 type 1 force = -0.00028901 0.00002924 0.00789004 atom 39 type 1 force = 0.00000404 -0.00002689 0.00608261 atom 40 type 1 force = -0.00005457 0.00010521 0.00622770 atom 41 type 1 force = -0.00146769 0.00060320 -0.01528226 atom 42 type 1 force = -0.00118125 0.00093158 -0.01574558 atom 43 type 1 force = 0.00042360 0.00006386 -0.00057160 atom 44 type 1 force = 0.00091721 -0.00002409 -0.00041970 atom 45 type 1 force = 0.00028793 -0.00068624 -0.00061876 atom 46 type 1 force = 0.00017045 0.00147006 0.00003246 atom 47 type 1 force = 0.00089407 -0.00093770 -0.00083884 atom 48 type 1 force = 0.00074674 0.00041680 0.00007535 atom 49 type 2 force = -0.00014432 0.00105060 -0.00108153 atom 50 type 2 force = -0.00229705 -0.00010981 0.00203511 atom 51 type 3 force = -0.00067883 0.00032554 0.00046499 atom 52 type 3 force = 0.00270793 -0.00215093 0.00163284 atom 53 type 3 force = -0.00080381 -0.00079150 0.00115385 atom 54 type 3 force = 0.00309745 -0.00007673 0.00140602 Total force = 0.009155 Total SCF correction = 0.000024 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.234E-04 4.919E-04 total stress (Ry/bohr**3) (kbar) P= -26.60 -0.00024339 -0.00000027 0.00000846 -35.80 -0.04 1.24 -0.00000027 -0.00024424 -0.00000650 -0.04 -35.93 -0.96 0.00000846 -0.00000650 -0.00005492 1.24 -0.96 -8.08 number of scf cycles = 78 number of bfgs steps = 77 energy old = -4875.9359966842 Ry energy new = -4875.9361306832 Ry CASE: energy _new < energy _old new trust radius = 0.0587179492 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.751475718 3.524840431 5.205346166 Ni 3.510061601 1.764165688 5.200864828 Ni 3.502434943 3.516335189 6.913338442 Ni 1.757417755 1.780536734 6.914370188 Ni 1.722021963 3.557481007 8.577227967 Ni 3.499815190 1.798570662 8.669104868 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.749165170 7.042535620 5.203703170 Ni 3.510400054 5.285226339 5.199730907 Ni 3.503719829 7.057100778 6.913701065 Ni 1.749230125 5.286478858 6.899621297 Ni 1.717889497 7.034104965 8.566505360 Ni 3.496410467 5.296881062 8.585131967 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.269711285 3.526787027 5.200966197 Ni 7.027762676 1.768815220 5.203209361 Ni 7.014792849 3.528376980 6.907512355 Ni 5.245125292 1.773570405 6.911838155 Ni 5.272622482 3.543252240 8.583359618 Ni 7.012760158 1.772535861 8.579687592 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.267020111 7.040903994 5.205579400 Ni 7.023291768 5.283868511 5.205730287 Ni 7.015402560 7.052112320 6.902348911 Ni 5.252187139 5.283046996 6.906441428 Ni 5.271989856 7.037158388 8.572204753 Ni 7.009446960 5.295097782 8.588194908 N 3.462257945 1.570418707 10.652493436 N 2.293305205 2.123587474 11.321887940 H 4.297992790 2.019359686 11.042032764 H 3.541476684 0.550359475 10.778342050 H 2.129942140 1.586807366 12.184321403 H 1.502146995 1.925467574 10.683069818 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001035 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001035 negative rho (up, down): 6.333E-04 4.966E-04 total cpu time spent up to now is 14252.1 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.713E-04 5.194E-04 total cpu time spent up to now is 14273.7 secs total energy = -4875.93607549 Ry Harris-Foulkes estimate = -4875.93634657 Ry estimated scf accuracy < 0.00123740 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 5.6 negative rho (up, down): 6.667E-04 5.171E-04 total cpu time spent up to now is 14287.0 secs total energy = -4875.93278637 Ry Harris-Foulkes estimate = -4875.93954187 Ry estimated scf accuracy < 0.69073367 Ry total magnetization = 29.80 Bohr mag/cell absolute magnetization = 34.63 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 6.5 negative rho (up, down): 6.682E-04 5.172E-04 total cpu time spent up to now is 14300.8 secs total energy = -4875.93574752 Ry Harris-Foulkes estimate = -4875.93673646 Ry estimated scf accuracy < 0.06671396 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 1.0 negative rho (up, down): 6.693E-04 5.180E-04 total cpu time spent up to now is 14308.0 secs total energy = -4875.93618849 Ry Harris-Foulkes estimate = -4875.93633403 Ry estimated scf accuracy < 0.00371656 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 1.0 negative rho (up, down): 6.489E-04 5.026E-04 total cpu time spent up to now is 14315.2 secs total energy = -4875.93622334 Ry Harris-Foulkes estimate = -4875.93629715 Ry estimated scf accuracy < 0.00097982 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.0 negative rho (up, down): 6.337E-04 4.964E-04 total cpu time spent up to now is 14323.0 secs total energy = -4875.93616508 Ry Harris-Foulkes estimate = -4875.93636291 Ry estimated scf accuracy < 0.00360032 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.0 negative rho (up, down): 6.314E-04 4.944E-04 total cpu time spent up to now is 14330.8 secs total energy = -4875.93625807 Ry Harris-Foulkes estimate = -4875.93628148 Ry estimated scf accuracy < 0.00034313 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 1.0 negative rho (up, down): 6.292E-04 4.934E-04 total cpu time spent up to now is 14337.9 secs total energy = -4875.93627043 Ry Harris-Foulkes estimate = -4875.93627560 Ry estimated scf accuracy < 0.00008052 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.4 negative rho (up, down): 6.269E-04 4.939E-04 total cpu time spent up to now is 14345.5 secs total energy = -4875.93626990 Ry Harris-Foulkes estimate = -4875.93628221 Ry estimated scf accuracy < 0.00024998 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 negative rho (up, down): 6.268E-04 4.923E-04 total cpu time spent up to now is 14353.3 secs total energy = -4875.93627354 Ry Harris-Foulkes estimate = -4875.93627996 Ry estimated scf accuracy < 0.00007246 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 negative rho (up, down): 6.255E-04 4.924E-04 total cpu time spent up to now is 14360.4 secs total energy = -4875.93627713 Ry Harris-Foulkes estimate = -4875.93627847 Ry estimated scf accuracy < 0.00002752 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.918E-04 total cpu time spent up to now is 14367.5 secs total energy = -4875.93627390 Ry Harris-Foulkes estimate = -4875.93628118 Ry estimated scf accuracy < 0.00031911 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.922E-04 total cpu time spent up to now is 14374.7 secs total energy = -4875.93627194 Ry Harris-Foulkes estimate = -4875.93628510 Ry estimated scf accuracy < 0.00146456 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.921E-04 total cpu time spent up to now is 14381.9 secs total energy = -4875.93627863 Ry Harris-Foulkes estimate = -4875.93627919 Ry estimated scf accuracy < 0.00001043 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.922E-04 total cpu time spent up to now is 14389.1 secs total energy = -4875.93627882 Ry Harris-Foulkes estimate = -4875.93627947 Ry estimated scf accuracy < 0.00001205 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.922E-04 total cpu time spent up to now is 14396.2 secs total energy = -4875.93627903 Ry Harris-Foulkes estimate = -4875.93627945 Ry estimated scf accuracy < 0.00000894 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.922E-04 total cpu time spent up to now is 14403.4 secs total energy = -4875.93627903 Ry Harris-Foulkes estimate = -4875.93627951 Ry estimated scf accuracy < 0.00001546 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.922E-04 total cpu time spent up to now is 14410.5 secs total energy = -4875.93627927 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 0.00000165 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.922E-04 total cpu time spent up to now is 14417.6 secs total energy = -4875.93627929 Ry Harris-Foulkes estimate = -4875.93627936 Ry estimated scf accuracy < 0.00000090 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14425.4 secs total energy = -4875.93627929 Ry Harris-Foulkes estimate = -4875.93627936 Ry estimated scf accuracy < 0.00000122 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.922E-04 total cpu time spent up to now is 14432.7 secs total energy = -4875.93627931 Ry Harris-Foulkes estimate = -4875.93627936 Ry estimated scf accuracy < 0.00000074 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.922E-04 total cpu time spent up to now is 14439.8 secs total energy = -4875.93627932 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.92E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14446.9 secs total energy = -4875.93627922 Ry Harris-Foulkes estimate = -4875.93627945 Ry estimated scf accuracy < 0.00002535 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.92E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14454.0 secs total energy = -4875.93627932 Ry Harris-Foulkes estimate = -4875.93627936 Ry estimated scf accuracy < 0.00000102 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.92E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.921E-04 total cpu time spent up to now is 14461.2 secs total energy = -4875.93627933 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.98E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14468.3 secs total energy = -4875.93627933 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14475.5 secs total energy = -4875.93627933 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 0.00000058 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14482.8 secs total energy = -4875.93627933 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14490.0 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14497.1 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14504.1 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14511.2 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14518.3 secs total energy = -4875.93627933 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 0.00000244 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.920E-04 total cpu time spent up to now is 14525.4 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14532.5 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14539.6 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.67E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14546.7 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.67E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14553.8 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.67E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14561.1 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.920E-04 total cpu time spent up to now is 14568.1 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14575.3 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14582.4 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14589.5 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14596.9 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14603.9 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.05E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14611.0 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 1.0E-08 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14618.2 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14625.4 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 6.7E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-12, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14632.5 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14639.5 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14646.7 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14653.8 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14660.9 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14668.0 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14675.2 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14682.7 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14689.8 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.66E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14696.9 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.44E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14704.0 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 9.1E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14711.1 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14718.2 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 5.3E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.06E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14725.3 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 4.2E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14732.5 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14739.6 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14746.8 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 8.7E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14753.9 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 5.9E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14761.0 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 6.1E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14768.2 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 4.7E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14775.3 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 3.5E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14782.3 secs total energy = -4875.93627935 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 3.4E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14789.5 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 2.4E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14796.7 secs total energy = -4875.93627935 Ry Harris-Foulkes estimate = -4875.93627934 Ry estimated scf accuracy < 1.7E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14803.9 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14811.0 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 5.5E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14818.1 secs total energy = -4875.93627935 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 2.7E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14825.2 secs total energy = -4875.93627935 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 2.3E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14832.3 secs total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 1.9E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 total cpu time spent up to now is 14839.5 secs total energy = -4875.93627935 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.919E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7305 constr: 0.0000 atom: 2 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6626 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6655 constr: 0.0000 atom: 5 charge: 7.6879 magn: 0.6265 constr: 0.0000 atom: 6 charge: 7.6879 magn: 0.6309 constr: 0.0000 atom: 7 charge: 7.6945 magn: 0.6189 constr: 0.0000 atom: 8 charge: 7.6942 magn: 0.6309 constr: 0.0000 atom: 9 charge: 7.6880 magn: 0.6406 constr: 0.0000 atom: 10 charge: 7.6855 magn: 0.6469 constr: 0.0000 atom: 11 charge: 7.6823 magn: 0.7148 constr: 0.0000 atom: 12 charge: 7.6614 magn: 0.5861 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 15 charge: 7.6808 magn: 0.6621 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6550 constr: 0.0000 atom: 17 charge: 7.6879 magn: 0.6284 constr: 0.0000 atom: 18 charge: 7.6879 magn: 0.6174 constr: 0.0000 atom: 19 charge: 7.6933 magn: 0.6191 constr: 0.0000 atom: 20 charge: 7.6941 magn: 0.6328 constr: 0.0000 atom: 21 charge: 7.6872 magn: 0.6530 constr: 0.0000 atom: 22 charge: 7.6899 magn: 0.6462 constr: 0.0000 atom: 23 charge: 7.6667 magn: 0.7018 constr: 0.0000 atom: 24 charge: 7.6704 magn: 0.7023 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7327 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7312 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6562 constr: 0.0000 atom: 29 charge: 7.6880 magn: 0.6183 constr: 0.0000 atom: 30 charge: 7.6877 magn: 0.6321 constr: 0.0000 atom: 31 charge: 7.6949 magn: 0.6187 constr: 0.0000 atom: 32 charge: 7.6936 magn: 0.6354 constr: 0.0000 atom: 33 charge: 7.6912 magn: 0.6469 constr: 0.0000 atom: 34 charge: 7.6894 magn: 0.6430 constr: 0.0000 atom: 35 charge: 7.6762 magn: 0.7104 constr: 0.0000 atom: 36 charge: 7.6708 magn: 0.6858 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7336 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7322 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6614 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6537 constr: 0.0000 atom: 41 charge: 7.6879 magn: 0.6200 constr: 0.0000 atom: 42 charge: 7.6882 magn: 0.6192 constr: 0.0000 atom: 43 charge: 7.6945 magn: 0.6183 constr: 0.0000 atom: 44 charge: 7.6934 magn: 0.6339 constr: 0.0000 atom: 45 charge: 7.6905 magn: 0.6477 constr: 0.0000 atom: 46 charge: 7.6916 magn: 0.6474 constr: 0.0000 atom: 47 charge: 7.6799 magn: 0.7074 constr: 0.0000 atom: 48 charge: 7.6803 magn: 0.7186 constr: 0.0000 atom: 49 charge: 0.8872 magn: 0.0035 constr: 0.0000 atom: 50 charge: 0.5324 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.1617 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5284 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0889 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.3640 magn: -0.0003 constr: 0.0000 total cpu time spent up to now is 14846.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5851 -13.4793 -7.3457 -6.9629 -6.6859 -5.9532 -5.6733 -4.3710 -3.8628 -3.8526 -3.8514 -3.8459 -3.1706 -3.0883 -3.0857 -3.0801 -2.9875 -2.7283 -2.5993 -2.5926 -2.5846 -2.5840 -2.4086 -2.3811 -2.3789 -2.3242 -2.3233 -2.3021 -2.2634 -2.2631 -2.1784 -2.1782 -2.1766 -2.1014 -1.9276 -1.9185 -1.9128 -1.8799 -1.8797 -1.7041 -1.6426 -1.6359 -1.6356 -1.5729 -1.5293 -1.5283 -1.5259 -1.5042 -1.5031 -1.4926 -1.3834 -1.3812 -1.3769 -1.3716 -1.3570 -1.3435 -1.1774 -1.0917 -1.0904 -1.0897 -1.0849 -1.0778 -1.0764 -1.0714 -1.0682 -0.9466 -0.9405 -0.9396 -0.9371 -0.9352 -0.9331 -0.9184 -0.9171 -0.9129 -0.9045 -0.8619 -0.8584 -0.8567 -0.8497 -0.8299 -0.8292 -0.8281 -0.8079 -0.7254 -0.7254 -0.7242 -0.7214 -0.6503 -0.6235 -0.5551 -0.5534 -0.5513 -0.5280 -0.4971 -0.4956 -0.4909 -0.4827 -0.3620 -0.3583 -0.3552 -0.3499 -0.3238 -0.3048 -0.3022 -0.2833 -0.2728 -0.2133 -0.2037 -0.2008 -0.1994 -0.1940 -0.1922 -0.1879 -0.1814 -0.1460 -0.1380 -0.1323 -0.1257 -0.0982 -0.0870 -0.0734 -0.0700 -0.0688 0.0193 0.0233 0.0292 0.0319 0.0415 0.0456 0.0687 0.0814 0.1791 0.1808 0.1863 0.2057 0.2205 0.2209 0.3742 0.3814 0.3841 0.4059 0.4203 0.4700 0.4864 0.4869 0.4871 0.4873 0.4931 0.5006 0.5402 0.5422 0.5491 0.5589 0.5663 0.5750 0.5758 0.5916 0.5968 0.6528 0.6546 0.6806 0.7035 0.7073 0.7116 0.7427 0.7630 0.7651 0.7667 0.7792 0.7961 0.8012 0.8030 0.8043 0.8095 0.8310 0.8346 0.8653 0.8688 0.8799 0.8944 0.8952 0.8962 0.9062 0.9074 0.9588 0.9762 0.9780 0.9801 0.9920 1.0056 1.0081 1.0164 1.0338 1.0602 1.0614 1.0619 1.0685 1.1253 1.1559 1.1704 1.1786 1.2092 1.2135 1.2297 1.2305 1.2365 1.2370 1.2394 1.2412 1.2436 1.2496 1.3360 1.3885 1.3950 1.3989 1.4116 1.4305 1.4332 1.4352 1.4632 1.4992 1.5083 1.5457 1.5475 1.5752 1.5816 1.5825 1.5831 1.5927 1.5985 1.5989 1.6361 1.6365 1.6608 1.6691 1.6722 1.7281 1.7317 1.7356 1.7488 1.7502 1.7530 1.7585 1.7626 1.7684 1.7704 1.7848 1.8595 1.8599 1.8619 1.8630 1.8780 1.8789 1.8827 1.8830 1.9036 1.9071 1.9720 2.1422 2.1437 2.4815 2.4896 2.4926 2.5232 2.5349 2.5457 2.5559 2.6604 3.1088 3.1193 3.1237 3.1327 3.2226 3.2629 3.2757 3.2961 3.2994 3.6157 3.6252 3.6331 3.8472 4.3082 5.1361 5.1541 5.1770 5.2081 5.2522 5.2777 5.5225 6.0974 6.4317 6.5598 6.7077 6.7316 6.7491 6.8435 6.8745 6.8747 6.9127 7.0717 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5851 -13.4794 -7.3476 -6.9564 -6.3399 -5.9204 -5.3720 -5.3093 -4.4270 -4.0686 -3.6065 -3.5998 -3.2494 -3.0332 -2.9781 -2.9668 -2.9502 -2.8034 -2.7057 -2.6984 -2.6584 -2.6119 -2.4146 -2.3985 -2.3625 -2.2734 -2.2419 -2.2016 -2.1934 -2.0772 -2.0644 -2.0563 -2.0393 -2.0025 -1.8603 -1.8136 -1.8018 -1.7761 -1.7674 -1.7332 -1.7180 -1.7104 -1.7018 -1.6069 -1.5760 -1.5116 -1.4882 -1.4832 -1.4763 -1.4701 -1.4615 -1.4481 -1.4211 -1.3769 -1.3759 -1.3640 -1.3386 -1.3281 -1.2947 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1.1658 1.1784 1.1794 1.1895 1.2027 1.2087 1.2188 1.2326 1.2483 1.2705 1.2777 1.2812 1.2872 1.2920 1.3020 1.3138 1.3707 1.3789 1.3902 1.3945 1.4036 1.4066 1.4100 1.4173 1.4453 1.4638 1.4657 1.4929 1.4960 1.5014 1.5031 1.5428 1.5645 1.5681 1.5735 1.5749 1.5812 1.5949 1.5998 1.6032 1.6132 1.6223 1.6254 1.6401 1.6572 1.6611 1.6782 1.6806 1.6879 1.6915 1.6943 1.6960 1.7210 1.7220 1.7589 1.7645 1.7673 1.7711 1.7796 1.8017 1.8644 1.8803 1.8877 1.9173 1.9246 1.9823 2.1574 2.1625 2.2034 2.2104 2.3608 2.3641 2.4088 2.4441 2.4500 2.6388 2.8422 3.3920 3.4445 3.6020 3.6263 3.6450 3.7535 3.9473 4.0869 4.6160 4.6949 4.9564 4.9643 4.9805 5.0220 5.2127 5.2565 5.3940 5.5981 5.7523 6.0510 6.2819 6.4436 6.5490 6.7878 6.8491 6.9153 6.9694 7.0405 7.2078 7.2410 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5849 -13.4803 -7.3478 -6.9559 -6.0133 -5.8773 -5.0605 -5.0039 -4.9995 -4.1766 -4.1658 -4.1323 -3.8021 -3.4900 -3.1525 -3.0825 -2.8208 -2.6649 -2.4920 -2.4451 -2.4259 -2.2022 -2.1779 -2.1754 -2.1669 -2.1161 -2.0846 -2.0574 -2.0365 -2.0290 -1.9998 -1.9832 -1.9444 -1.9052 -1.7792 -1.7734 -1.7566 -1.7502 -1.7094 -1.7084 -1.6971 -1.6360 -1.6216 -1.6195 -1.6039 -1.5981 -1.5849 -1.5711 -1.5344 -1.5312 -1.5147 -1.5080 -1.4729 -1.4657 -1.4642 -1.4578 -1.4210 -1.4012 -1.3946 -1.3663 -1.3143 -1.3116 -1.1754 -1.1713 -1.1550 -1.1431 -1.1137 -1.0538 -1.0472 -1.0125 -0.9972 -0.9916 -0.9488 -0.9291 -0.9240 -0.8944 -0.8617 -0.8541 -0.7342 -0.7167 -0.7051 -0.7038 -0.7002 -0.6964 -0.6799 -0.6286 -0.6170 -0.6070 -0.6036 -0.5936 -0.5381 -0.5185 -0.5080 -0.5073 -0.4084 -0.3807 -0.3803 -0.3247 -0.3054 -0.3009 -0.2787 -0.2504 -0.2442 -0.2314 -0.2091 -0.2069 -0.1978 -0.1888 -0.1695 -0.1448 -0.1418 -0.1370 -0.1323 -0.1278 -0.0508 -0.0420 -0.0354 -0.0205 -0.0123 -0.0015 0.0064 0.0142 0.0231 0.0318 0.0442 0.0660 0.0688 0.0795 0.0875 0.0996 0.1349 0.1409 0.1475 0.1553 0.1665 0.1831 0.1995 0.2038 0.2155 0.2285 0.2801 0.3251 0.3333 0.3348 0.3578 0.3716 0.3734 0.4088 0.4230 0.4280 0.4375 0.4432 0.4437 0.4452 0.4476 0.4762 0.4822 0.5381 0.5838 0.5964 0.6412 0.6481 0.6505 0.6613 0.6676 0.6839 0.6866 0.6900 0.6988 0.7022 0.7040 0.7405 0.7678 0.7919 0.8049 0.8164 0.8546 0.8636 0.8668 0.8690 0.8764 0.9489 0.9548 0.9585 0.9643 0.9804 1.0090 1.0355 1.0431 1.0500 1.0893 1.0962 1.0991 1.1057 1.1104 1.1143 1.1187 1.1219 1.1481 1.1629 1.1666 1.2099 1.2177 1.2732 1.2744 1.2837 1.2870 1.2915 1.2987 1.3260 1.3398 1.3474 1.3490 1.3521 1.3673 1.3799 1.3913 1.4006 1.4145 1.4174 1.4555 1.4832 1.5070 1.5182 1.5333 1.5364 1.5821 1.6028 1.6068 1.6219 1.6331 1.6395 1.6424 1.6448 1.6637 1.6717 1.6732 1.6784 1.6838 1.6952 1.7057 1.7323 1.7402 1.7473 1.7535 1.7589 1.7615 1.7634 1.7723 1.7814 1.7837 1.7870 1.7934 1.7978 1.8003 1.8292 1.8653 1.8737 1.8770 1.9484 2.3586 2.4345 2.4651 2.4684 2.6049 2.9414 3.1347 3.1608 3.5697 3.5775 3.7933 3.8957 3.9163 3.9364 4.1663 4.2042 4.2673 4.2999 4.3115 4.4424 4.4463 4.5513 5.3643 5.4262 5.5103 5.5206 5.5375 5.5846 5.6739 5.9314 5.9361 6.0545 6.1859 6.4287 6.4563 6.5599 6.6879 6.7734 6.8178 6.8409 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5850 -13.4804 -7.3459 -6.9585 -6.3385 -5.9032 -5.3748 -5.3130 -4.4329 -4.0731 -3.6024 -3.6000 -3.2668 -3.0112 -2.9783 -2.9643 -2.9501 -2.8129 -2.7052 -2.6982 -2.6611 -2.5979 -2.4145 -2.3993 -2.3584 -2.2734 -2.2491 -2.2041 -2.1958 -2.0775 -2.0644 -2.0565 -2.0406 -1.9954 -1.8564 -1.8145 -1.8016 -1.7761 -1.7675 -1.7330 -1.7234 -1.7114 -1.7030 -1.6058 -1.5797 -1.5133 -1.4883 -1.4845 -1.4764 -1.4688 -1.4592 -1.4481 -1.4209 -1.3768 -1.3755 -1.3659 -1.3386 -1.3276 -1.2944 -1.2852 -1.2797 -1.2679 -1.2139 -1.2015 -1.1898 -1.1127 -1.0329 -1.0269 -0.9578 -0.9531 -0.9125 -0.9081 -0.9028 -0.9011 -0.8899 -0.8868 -0.8860 -0.8750 -0.8319 -0.7261 -0.7210 -0.6736 -0.6686 -0.6401 -0.6183 -0.6073 -0.5955 -0.5645 -0.5292 -0.5238 -0.4988 -0.4977 -0.4929 -0.4848 -0.4692 -0.4625 -0.4416 -0.4323 -0.3881 -0.3587 -0.3528 -0.2828 -0.2517 -0.2491 -0.2246 -0.2224 -0.2174 -0.2069 -0.1936 -0.1888 -0.1837 -0.1769 -0.1349 -0.1260 -0.1008 -0.0795 -0.0721 -0.0493 -0.0455 -0.0171 -0.0034 0.0111 0.0167 0.0194 0.0223 0.0256 0.0634 0.0699 0.1211 0.1336 0.1435 0.1482 0.1609 0.1711 0.1803 0.1834 0.2128 0.2173 0.2284 0.3211 0.3299 0.3518 0.3568 0.3720 0.3769 0.3849 0.3881 0.3962 0.3994 0.4195 0.4317 0.4341 0.4660 0.4695 0.5291 0.5863 0.5989 0.6055 0.6175 0.6211 0.6317 0.6368 0.6433 0.6456 0.6485 0.6543 0.6723 0.6923 0.7794 0.7897 0.7944 0.7969 0.8382 0.8414 0.8487 0.8669 0.9119 0.9186 0.9230 0.9378 0.9539 0.9696 0.9979 1.0173 1.0200 1.0369 1.0464 1.0548 1.1053 1.1209 1.1417 1.1482 1.1527 1.1651 1.1782 1.1824 1.1909 1.2021 1.2090 1.2181 1.2258 1.2482 1.2697 1.2777 1.2809 1.2861 1.2919 1.3010 1.3139 1.3693 1.3780 1.3875 1.3948 1.4033 1.4067 1.4096 1.4165 1.4418 1.4664 1.4706 1.4934 1.4961 1.5017 1.5033 1.5421 1.5655 1.5680 1.5731 1.5753 1.5812 1.5944 1.5978 1.6044 1.6138 1.6226 1.6266 1.6393 1.6558 1.6620 1.6770 1.6796 1.6870 1.6912 1.6941 1.6958 1.7175 1.7220 1.7594 1.7640 1.7677 1.7709 1.7810 1.8040 1.8629 1.8807 1.8875 1.9175 1.9277 1.9826 2.1566 2.1646 2.2039 2.2098 2.3567 2.3695 2.3982 2.4454 2.4562 2.6341 2.8440 3.4036 3.4309 3.6073 3.6158 3.6401 3.7401 3.9356 4.0849 4.6319 4.6782 4.9600 4.9627 4.9756 5.0155 5.1415 5.2829 5.3883 5.5923 5.7663 6.0513 6.2331 6.4267 6.5418 6.7729 6.8868 6.9196 6.9609 7.0772 7.2203 7.2425 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5849 -13.4803 -7.3477 -6.9559 -6.0114 -5.8798 -5.0627 -5.0028 -4.9988 -4.1756 -4.1627 -4.1331 -3.8056 -3.4928 -3.1421 -3.0811 -2.8352 -2.6629 -2.4909 -2.4444 -2.4234 -2.2015 -2.1780 -2.1761 -2.1671 -2.1143 -2.0828 -2.0605 -2.0361 -2.0299 -1.9989 -1.9824 -1.9444 -1.9052 -1.7795 -1.7736 -1.7568 -1.7494 -1.7092 -1.7086 -1.6970 -1.6374 -1.6221 -1.6166 -1.6036 -1.5990 -1.5867 -1.5693 -1.5341 -1.5305 -1.5146 -1.5096 -1.4741 -1.4659 -1.4644 -1.4579 -1.4203 -1.4008 -1.3950 -1.3662 -1.3138 -1.3129 -1.1749 -1.1723 -1.1552 -1.1421 -1.1139 -1.0521 -1.0479 -1.0129 -0.9969 -0.9944 -0.9445 -0.9264 -0.9250 -0.8945 -0.8618 -0.8557 -0.7301 -0.7246 -0.7062 -0.7029 -0.6994 -0.6975 -0.6808 -0.6307 -0.6176 -0.6065 -0.6043 -0.5938 -0.5348 -0.5127 -0.5079 -0.5067 -0.4136 -0.3813 -0.3793 -0.3246 -0.3060 -0.3002 -0.2786 -0.2503 -0.2433 -0.2301 -0.2098 -0.2080 -0.1980 -0.1881 -0.1702 -0.1450 -0.1407 -0.1365 -0.1322 -0.1281 -0.0479 -0.0401 -0.0380 -0.0210 -0.0182 0.0047 0.0108 0.0137 0.0223 0.0329 0.0443 0.0658 0.0687 0.0767 0.0856 0.0982 0.1345 0.1409 0.1462 0.1550 0.1683 0.1839 0.1988 0.2043 0.2156 0.2303 0.2797 0.3272 0.3311 0.3351 0.3581 0.3713 0.3719 0.4097 0.4251 0.4309 0.4374 0.4430 0.4442 0.4450 0.4483 0.4741 0.4803 0.5356 0.5794 0.5981 0.6367 0.6464 0.6511 0.6623 0.6720 0.6831 0.6875 0.6919 0.7003 0.7013 0.7067 0.7407 0.7682 0.7900 0.8029 0.8181 0.8564 0.8639 0.8659 0.8688 0.8762 0.9479 0.9564 0.9584 0.9676 0.9755 1.0077 1.0360 1.0435 1.0498 1.0877 1.0947 1.0980 1.1065 1.1102 1.1152 1.1192 1.1219 1.1456 1.1611 1.1668 1.2106 1.2173 1.2740 1.2749 1.2859 1.2900 1.2913 1.3000 1.3267 1.3445 1.3477 1.3503 1.3520 1.3634 1.3802 1.3910 1.3999 1.4079 1.4172 1.4554 1.4817 1.5063 1.5190 1.5351 1.5377 1.5827 1.6036 1.6059 1.6193 1.6329 1.6390 1.6430 1.6451 1.6654 1.6717 1.6729 1.6786 1.6837 1.6943 1.7061 1.7311 1.7407 1.7479 1.7540 1.7591 1.7614 1.7630 1.7723 1.7808 1.7840 1.7867 1.7941 1.7977 1.8018 1.8287 1.8657 1.8743 1.8755 1.9460 2.3589 2.4364 2.4643 2.4685 2.6055 2.9320 3.1364 3.1582 3.5731 3.5751 3.7994 3.8981 3.9170 3.9594 4.1684 4.1966 4.2736 4.2995 4.3188 4.4390 4.4466 4.5079 5.3826 5.4425 5.5074 5.5227 5.5380 5.5699 5.7320 5.9266 5.9340 6.0310 6.1627 6.4258 6.4599 6.5012 6.6975 6.7975 6.8239 6.8601 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5763 -13.4767 -7.3440 -6.9591 -6.7340 -5.9654 -5.7109 -4.4032 -3.8687 -3.8613 -3.8602 -3.8548 -3.1363 -3.0671 -3.0645 -3.0591 -2.9363 -2.6137 -2.2625 -2.2608 -2.2407 -2.2395 -2.1291 -2.0745 -2.0744 -2.0666 -2.0650 -2.0647 -2.0365 -2.0303 -2.0270 -1.9944 -1.9939 -1.9554 -1.5408 -1.5156 -1.4020 -1.3752 -1.3351 -1.3347 -1.3243 -1.3005 -1.3004 -1.2121 -1.2113 -1.2096 -1.1579 -1.0192 -1.0168 -1.0139 -1.0107 -0.9931 -0.9387 -0.9379 -0.9265 -0.8553 -0.7031 -0.6966 -0.6960 -0.6862 -0.5821 -0.5346 -0.5023 -0.4997 -0.4981 -0.4950 -0.4000 -0.3985 -0.3916 -0.3886 -0.3862 -0.3816 -0.3791 -0.3757 -0.3750 -0.3708 -0.3210 -0.3149 -0.3064 -0.2747 -0.2471 -0.2469 -0.2456 -0.2402 -0.1735 -0.1731 -0.1731 -0.1719 -0.0496 -0.0471 -0.0467 -0.0342 -0.0182 -0.0163 -0.0122 -0.0084 -0.0071 0.1588 0.1605 0.1916 0.1925 0.2431 0.2565 0.2593 0.2675 0.3240 0.3321 0.3494 0.3535 0.3757 0.3776 0.3799 0.3803 0.3889 0.4549 0.4639 0.4663 0.4722 0.4889 0.4925 0.5722 0.5868 0.5967 0.5983 0.6007 0.6015 0.6047 0.6643 0.6664 0.6788 0.6923 0.7918 0.8010 0.8063 0.8175 0.8188 0.8294 0.8339 0.8432 0.9301 0.9307 1.0220 1.0752 1.1373 1.1488 1.1549 1.1713 1.1776 1.1826 1.1930 1.2019 1.2026 1.2027 1.2036 1.2350 1.2362 1.2430 1.2631 1.2635 1.2820 1.2838 1.2924 1.3301 1.3617 1.3640 1.3657 1.3690 1.3745 1.3756 1.4051 1.4355 1.4401 1.4546 1.4769 1.4791 1.4882 1.5060 1.5094 1.5105 1.5152 1.5484 1.5627 1.5649 1.5674 1.6073 1.6080 1.6086 1.6096 1.6217 1.6404 1.6532 1.6566 1.6630 1.6940 1.7090 1.7095 1.7100 1.7296 1.7676 1.7739 1.8142 1.8183 1.8283 1.8399 1.8529 1.9114 1.9372 1.9452 1.9639 1.9704 1.9720 1.9750 1.9803 1.9804 1.9883 1.9906 2.0083 2.0553 2.0576 2.0602 2.1129 2.1460 2.1803 2.2570 2.3063 2.3086 2.3308 2.3559 2.3570 2.3579 2.3675 2.3754 2.3790 2.3830 2.3873 2.3924 2.3964 2.4113 2.4115 2.4368 2.4372 2.4885 2.5106 2.5140 2.5156 2.5183 2.5208 2.5324 2.6004 2.6280 2.6427 2.6436 2.6609 2.6630 2.6693 2.6712 2.6715 2.6784 2.8079 2.8404 2.8489 2.8805 2.9506 2.9793 3.0516 3.0646 3.0686 3.0996 3.3074 3.5211 3.5345 3.5382 3.6015 3.7600 3.7647 3.7668 3.7804 4.0461 4.0546 4.0636 4.2120 4.3299 5.1645 5.1836 5.2451 5.4333 5.4761 5.5055 5.7391 6.0908 6.5240 6.5613 6.7934 6.8172 6.8511 6.9416 7.0479 7.0723 7.0724 7.1095 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5763 -13.4768 -7.3459 -6.9505 -6.3887 -5.9245 -5.4167 -5.3527 -4.4601 -4.0944 -3.5981 -3.5924 -3.2405 -2.9630 -2.8938 -2.8860 -2.8821 -2.7138 -2.5730 -2.4912 -2.4881 -2.4340 -2.0960 -2.0903 -2.0653 -2.0507 -2.0115 -1.9176 -1.8819 -1.8359 -1.8192 -1.8072 -1.6714 -1.6507 -1.4967 -1.3868 -1.3727 -1.3674 -1.3577 -1.3377 -1.2640 -1.2254 -1.2185 -1.2151 -1.2011 -1.1910 -1.1425 -1.0232 -1.0112 -0.9650 -0.9598 -0.9469 -0.9217 -0.9198 -0.9181 -0.9136 -0.9030 -0.8527 -0.8513 -0.8266 -0.8183 -0.8096 -0.7432 -0.6424 -0.6189 -0.5732 -0.5227 -0.4985 -0.4932 -0.4811 -0.4616 -0.4313 -0.4265 -0.4014 -0.3898 -0.3804 -0.3755 -0.3692 -0.3410 -0.2696 -0.1561 -0.1347 -0.1326 -0.1083 -0.0981 -0.0954 -0.0749 -0.0594 -0.0178 -0.0115 -0.0067 0.0123 0.0289 0.0308 0.0379 0.0406 0.1229 0.1262 0.1553 0.1766 0.2871 0.2961 0.3086 0.3150 0.3169 0.3234 0.3438 0.3453 0.3664 0.3723 0.3811 0.3841 0.4248 0.4445 0.4588 0.4907 0.4923 0.4938 0.5448 0.5533 0.5834 0.5876 0.5927 0.5955 0.6282 0.6439 0.6498 0.6677 0.6717 0.6945 0.7700 0.7935 0.7965 0.8163 0.8230 0.8311 0.8380 0.8714 0.9371 0.9393 0.9408 0.9844 0.9878 0.9950 0.9982 1.0096 1.0296 1.0333 1.0429 1.0487 1.0576 1.0834 1.0977 1.1058 1.1206 1.1878 1.1910 1.2054 1.2117 1.2149 1.2301 1.2603 1.2624 1.2681 1.2761 1.2862 1.3551 1.3589 1.3664 1.3876 1.4006 1.4072 1.4212 1.4306 1.4605 1.4759 1.5033 1.5432 1.5589 1.5619 1.5680 1.5808 1.6029 1.6466 1.6604 1.6622 1.6806 1.6841 1.6972 1.7249 1.7301 1.7563 1.7788 1.8079 1.8119 1.8432 1.8537 1.8548 1.8644 1.8903 1.9125 1.9147 1.9259 1.9533 1.9564 1.9797 1.9811 2.0015 2.0215 2.0288 2.0432 2.0467 2.0511 2.0581 2.0620 2.0658 2.0745 2.1038 2.1472 2.1519 2.1965 2.1982 2.2078 2.2106 2.2207 2.2429 2.2483 2.2535 2.2596 2.2713 2.2762 2.2798 2.2919 2.2984 2.3107 2.3306 2.3629 2.3705 2.3799 2.4015 2.4139 2.4257 2.4276 2.4367 2.4386 2.4440 2.4561 2.4803 2.4850 2.5173 2.5229 2.5279 2.5448 2.5980 2.6455 2.6679 2.6738 2.7133 2.7673 2.7711 2.7851 2.7966 2.8016 2.8991 2.9107 2.9127 2.9686 3.0089 3.1378 3.3074 3.6638 3.7267 3.8145 3.9901 3.9953 4.0212 4.2227 4.4550 4.8306 4.9248 5.0775 5.2130 5.2931 5.3064 5.3893 5.4601 5.5605 5.7535 5.9312 6.1672 6.3273 6.4542 6.7414 6.8663 6.9128 7.0045 7.0553 7.1376 7.3595 7.4170 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5761 -13.4778 -7.3461 -6.9499 -6.0545 -5.8849 -5.1013 -5.0421 -5.0374 -4.1933 -4.1830 -4.1424 -3.8138 -3.4389 -3.1004 -3.0320 -2.6839 -2.5129 -2.3587 -2.2756 -2.2564 -1.8656 -1.8623 -1.8541 -1.8496 -1.8288 -1.7935 -1.7763 -1.7637 -1.7392 -1.7272 -1.6896 -1.6409 -1.6108 -1.3712 -1.3693 -1.3566 -1.3418 -1.3262 -1.3217 -1.2486 -1.2416 -1.2010 -1.1752 -1.1733 -1.1494 -1.1414 -1.1163 -1.1111 -1.1053 -1.0984 -1.0639 -0.9873 -0.9857 -0.9662 -0.9443 -0.9214 -0.9180 -0.9118 -0.8338 -0.7886 -0.7872 -0.7841 -0.7368 -0.7329 -0.7053 -0.6462 -0.6030 -0.5953 -0.5691 -0.4746 -0.4705 -0.4486 -0.4266 -0.4206 -0.3796 -0.3752 -0.3734 -0.3183 -0.2971 -0.2730 -0.2266 -0.2234 -0.2170 -0.1702 -0.1548 -0.0728 -0.0702 -0.0240 -0.0211 0.0146 0.0168 0.0688 0.0692 0.1383 0.1806 0.2064 0.2084 0.2219 0.2335 0.2496 0.2536 0.2707 0.2729 0.3017 0.3499 0.3663 0.3699 0.3741 0.3922 0.3955 0.3973 0.4022 0.4121 0.4456 0.4612 0.5099 0.5881 0.5951 0.5991 0.6112 0.6152 0.6490 0.6608 0.6635 0.6800 0.6887 0.6907 0.7109 0.7138 0.7742 0.7789 0.8057 0.8093 0.8160 0.8318 0.8399 0.8411 0.8449 0.8596 0.8845 0.9409 0.9650 0.9687 0.9751 0.9835 0.9903 1.0019 1.0107 1.0140 1.0230 1.0482 1.0553 1.0665 1.1040 1.1080 1.1103 1.1299 1.2212 1.2306 1.2669 1.2699 1.2878 1.2927 1.3090 1.3144 1.3154 1.3231 1.3374 1.3628 1.3642 1.4142 1.4238 1.4373 1.4399 1.4512 1.4802 1.5049 1.5082 1.5112 1.5163 1.5704 1.5780 1.5801 1.5896 1.5964 1.6097 1.6822 1.7190 1.7235 1.7270 1.7286 1.7438 1.7651 1.7719 1.7764 1.7882 1.7946 1.7989 1.8187 1.8223 1.8654 1.8925 1.9096 1.9127 1.9428 1.9475 1.9539 1.9864 2.0051 2.0086 2.0105 2.0198 2.0237 2.0458 2.0487 2.0584 2.0689 2.0903 2.0948 2.1163 2.1532 2.1574 2.1738 2.2287 2.2415 2.2594 2.2855 2.3063 2.3319 2.3368 2.3473 2.3553 2.3618 2.3714 2.3860 2.3882 2.3892 2.3953 2.4053 2.4270 2.4713 2.4793 2.4856 2.4950 2.5063 2.5128 2.5154 2.5246 2.5328 2.5342 2.5488 2.5558 2.5684 2.5726 2.5958 2.5994 2.6418 2.6502 2.6677 2.8786 2.8938 3.0049 3.0058 3.0316 3.3143 3.5764 3.6025 4.0221 4.0350 4.0852 4.2176 4.2920 4.3098 4.4737 4.5155 4.5315 4.5435 4.5524 4.7037 4.7138 4.7641 5.4764 5.5651 5.7127 5.7531 5.7719 5.7811 5.8680 6.1340 6.2026 6.2063 6.2842 6.5861 6.6558 6.6798 6.7409 6.8220 7.0016 7.0235 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5762 -13.4778 -7.3441 -6.9528 -6.3875 -5.9058 -5.4195 -5.3569 -4.4663 -4.0992 -3.5939 -3.5927 -3.2578 -2.9380 -2.8945 -2.8855 -2.8814 -2.7274 -2.5677 -2.4899 -2.4879 -2.4263 -2.0962 -2.0899 -2.0652 -2.0515 -2.0238 -1.9166 -1.8809 -1.8372 -1.8147 -1.8041 -1.6713 -1.6517 -1.4934 -1.3871 -1.3765 -1.3678 -1.3574 -1.3423 -1.2642 -1.2255 -1.2188 -1.2167 -1.1990 -1.1916 -1.1433 -1.0228 -1.0126 -0.9663 -0.9597 -0.9458 -0.9229 -0.9202 -0.9179 -0.9127 -0.9019 -0.8519 -0.8505 -0.8278 -0.8166 -0.8128 -0.7461 -0.6423 -0.6195 -0.5667 -0.5217 -0.5002 -0.4932 -0.4806 -0.4657 -0.4297 -0.4276 -0.4038 -0.3861 -0.3795 -0.3756 -0.3696 -0.3404 -0.2689 -0.1557 -0.1345 -0.1329 -0.1080 -0.0986 -0.0956 -0.0755 -0.0590 -0.0184 -0.0120 -0.0068 0.0124 0.0304 0.0316 0.0364 0.0406 0.1229 0.1256 0.1543 0.1774 0.2861 0.2962 0.3076 0.3141 0.3176 0.3234 0.3418 0.3460 0.3699 0.3719 0.3803 0.3823 0.4252 0.4448 0.4639 0.4905 0.4923 0.4938 0.5442 0.5526 0.5842 0.5863 0.5930 0.5961 0.6286 0.6431 0.6516 0.6665 0.6705 0.6920 0.7690 0.7935 0.7965 0.8158 0.8260 0.8312 0.8379 0.8715 0.9369 0.9393 0.9415 0.9725 0.9870 0.9968 0.9996 1.0091 1.0318 1.0341 1.0431 1.0454 1.0592 1.0814 1.1008 1.1114 1.1198 1.1857 1.1968 1.2079 1.2098 1.2154 1.2295 1.2596 1.2604 1.2640 1.2796 1.2862 1.3559 1.3588 1.3638 1.3875 1.4002 1.4069 1.4235 1.4337 1.4608 1.4752 1.5027 1.5430 1.5584 1.5615 1.5692 1.5798 1.6032 1.6432 1.6604 1.6612 1.6776 1.6862 1.6979 1.7248 1.7296 1.7571 1.7798 1.8083 1.8117 1.8354 1.8532 1.8550 1.8654 1.8892 1.9132 1.9137 1.9273 1.9518 1.9565 1.9776 1.9815 1.9989 2.0212 2.0281 2.0429 2.0451 2.0482 2.0571 2.0635 2.0661 2.0784 2.1052 2.1430 2.1569 2.1968 2.2001 2.2076 2.2109 2.2209 2.2418 2.2472 2.2528 2.2611 2.2678 2.2788 2.2836 2.2887 2.2978 2.3107 2.3310 2.3629 2.3698 2.3755 2.4021 2.4149 2.4256 2.4275 2.4361 2.4387 2.4438 2.4559 2.4803 2.4861 2.5176 2.5237 2.5292 2.5448 2.5963 2.6465 2.6683 2.6740 2.7134 2.7661 2.7722 2.7852 2.7969 2.8007 2.8940 2.9099 2.9154 2.9667 3.0147 3.1329 3.3091 3.6734 3.7154 3.8137 3.9677 3.9917 4.0246 4.2097 4.4546 4.8468 4.9074 5.0742 5.2129 5.2899 5.3017 5.3185 5.4917 5.5679 5.7400 5.9316 6.1685 6.3054 6.4267 6.7338 6.8903 6.8953 6.9920 7.0784 7.2177 7.3455 7.4079 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5761 -13.4777 -7.3460 -6.9499 -6.0530 -5.8869 -5.1036 -5.0410 -5.0366 -4.1923 -4.1798 -4.1433 -3.8173 -3.4420 -3.0895 -3.0304 -2.7013 -2.5098 -2.3553 -2.2750 -2.2536 -1.8639 -1.8617 -1.8548 -1.8496 -1.8324 -1.7935 -1.7762 -1.7633 -1.7384 -1.7279 -1.6880 -1.6409 -1.6107 -1.3718 -1.3688 -1.3566 -1.3417 -1.3258 -1.3222 -1.2499 -1.2358 -1.2048 -1.1761 -1.1734 -1.1492 -1.1427 -1.1163 -1.1112 -1.1064 -1.0967 -1.0639 -0.9870 -0.9860 -0.9669 -0.9439 -0.9209 -0.9178 -0.9120 -0.8340 -0.7899 -0.7868 -0.7847 -0.7370 -0.7345 -0.7036 -0.6460 -0.5963 -0.5897 -0.5782 -0.4781 -0.4682 -0.4482 -0.4259 -0.4215 -0.3810 -0.3755 -0.3740 -0.3184 -0.2959 -0.2741 -0.2277 -0.2237 -0.2176 -0.1742 -0.1481 -0.0733 -0.0686 -0.0242 -0.0216 0.0152 0.0162 0.0687 0.0690 0.1376 0.1803 0.2048 0.2096 0.2217 0.2342 0.2500 0.2541 0.2711 0.2733 0.3016 0.3493 0.3669 0.3688 0.3727 0.3923 0.3957 0.3979 0.4034 0.4121 0.4485 0.4580 0.5106 0.5879 0.5960 0.5987 0.6052 0.6237 0.6495 0.6620 0.6648 0.6795 0.6871 0.6888 0.7101 0.7149 0.7745 0.7809 0.8038 0.8094 0.8173 0.8318 0.8399 0.8422 0.8450 0.8626 0.8781 0.9350 0.9648 0.9688 0.9766 0.9835 0.9869 1.0042 1.0113 1.0153 1.0230 1.0503 1.0606 1.0655 1.1039 1.1082 1.1111 1.1299 1.2169 1.2336 1.2648 1.2678 1.2843 1.2983 1.3096 1.3150 1.3162 1.3215 1.3405 1.3628 1.3644 1.4133 1.4179 1.4375 1.4400 1.4521 1.4809 1.5049 1.5099 1.5114 1.5141 1.5712 1.5785 1.5815 1.5856 1.5959 1.6071 1.6760 1.7201 1.7244 1.7251 1.7300 1.7410 1.7662 1.7730 1.7758 1.7903 1.7938 1.7997 1.8191 1.8241 1.8665 1.8928 1.9094 1.9139 1.9469 1.9521 1.9554 1.9859 2.0047 2.0067 2.0114 2.0188 2.0225 2.0342 2.0563 2.0588 2.0690 2.0868 2.0948 2.1162 2.1535 2.1576 2.1735 2.2308 2.2422 2.2594 2.2844 2.3068 2.3314 2.3387 2.3476 2.3576 2.3613 2.3716 2.3861 2.3876 2.3896 2.3934 2.4052 2.4268 2.4712 2.4782 2.4866 2.4952 2.5056 2.5127 2.5154 2.5246 2.5323 2.5355 2.5483 2.5571 2.5683 2.5730 2.5921 2.5994 2.6423 2.6502 2.6648 2.8793 2.8987 3.0042 3.0054 3.0292 3.3076 3.5780 3.6003 4.0246 4.0331 4.0910 4.2404 4.2956 4.3102 4.4784 4.5212 4.5246 4.5461 4.5487 4.6929 4.7126 4.7371 5.4813 5.5793 5.7341 5.7583 5.7704 5.7838 5.8986 6.1130 6.1998 6.2065 6.2665 6.5236 6.6552 6.6663 6.7476 6.8457 7.0126 7.0293 the Fermi energy is 2.3208 ev ! total energy = -4875.93627934 Ry Harris-Foulkes estimate = -4875.93627935 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70881.86350092 Ry hartree contribution = 35977.87256657 Ry xc contribution = -2022.15331740 Ry ewald contribution = 32052.53125664 Ry Dispersion Correction = -2.26192377 Ry smearing contrib. (-TS) = -0.06136046 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell convergence has been achieved in 79 iterations negative rho (up, down): 6.234E-04 4.919E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000757 0.00033970 0.00784682 atom 2 type 1 force = -0.00038332 0.00000222 0.00784259 atom 3 type 1 force = -0.00011223 0.00007260 0.00606154 atom 4 type 1 force = -0.00003566 -0.00002088 0.00719479 atom 5 type 1 force = -0.00145540 0.00090108 -0.01512414 atom 6 type 1 force = -0.00135866 0.00088844 -0.01543357 atom 7 type 1 force = 0.00059357 0.00015586 -0.00138693 atom 8 type 1 force = 0.00001374 0.00093157 0.00010472 atom 9 type 1 force = 0.00077576 0.00027070 0.00074447 atom 10 type 1 force = 0.00013313 -0.00205750 0.00125074 atom 11 type 1 force = 0.00053587 0.00023503 0.00101023 atom 12 type 1 force = 0.00081493 -0.00206690 0.00115775 atom 13 type 1 force = -0.00002962 -0.00035674 0.00785634 atom 14 type 1 force = 0.00025350 0.00002519 0.00787174 atom 15 type 1 force = -0.00012955 -0.00003566 0.00605890 atom 16 type 1 force = -0.00004266 0.00010417 0.00615494 atom 17 type 1 force = -0.00131278 0.00053277 -0.01558206 atom 18 type 1 force = -0.00148489 0.00052194 -0.01477562 atom 19 type 1 force = 0.00125641 0.00012832 0.00041495 atom 20 type 1 force = 0.00001227 -0.00072100 0.00029283 atom 21 type 1 force = -0.00101831 0.00040889 0.00153564 atom 22 type 1 force = 0.00006013 0.00065577 0.00031412 atom 23 type 1 force = 0.00088492 0.00034677 0.00038677 atom 24 type 1 force = 0.00120662 -0.00006428 0.00120799 atom 25 type 1 force = -0.00001736 -0.00026994 0.00790423 atom 26 type 1 force = 0.00034142 0.00003344 0.00782349 atom 27 type 1 force = 0.00000070 0.00006592 0.00616169 atom 28 type 1 force = -0.00001567 -0.00000354 0.00619083 atom 29 type 1 force = -0.00078245 0.00073702 -0.01502940 atom 30 type 1 force = -0.00061372 0.00049627 -0.01514228 atom 31 type 1 force = -0.00089696 -0.00114904 0.00093621 atom 32 type 1 force = -0.00052196 -0.00009352 -0.00081385 atom 33 type 1 force = 0.00106941 -0.00057889 -0.00077738 atom 34 type 1 force = 0.00017966 0.00044912 0.00042316 atom 35 type 1 force = -0.00003035 -0.00011236 0.00003771 atom 36 type 1 force = -0.00025340 -0.00028423 -0.00013132 atom 37 type 1 force = -0.00001624 0.00027465 0.00785907 atom 38 type 1 force = -0.00029367 0.00002567 0.00788096 atom 39 type 1 force = 0.00000289 -0.00002220 0.00612315 atom 40 type 1 force = -0.00005419 0.00009689 0.00627699 atom 41 type 1 force = -0.00142567 0.00068489 -0.01480999 atom 42 type 1 force = -0.00106350 0.00092308 -0.01534575 atom 43 type 1 force = 0.00048220 0.00015505 -0.00103610 atom 44 type 1 force = 0.00075841 -0.00020273 -0.00116297 atom 45 type 1 force = 0.00087571 -0.00087826 -0.00124821 atom 46 type 1 force = 0.00068970 0.00084618 -0.00020765 atom 47 type 1 force = 0.00016034 -0.00042476 -0.00008811 atom 48 type 1 force = 0.00070654 0.00002423 -0.00023570 atom 49 type 2 force = -0.00018695 0.00027191 -0.00031296 atom 50 type 2 force = -0.00339257 -0.00198911 0.00250290 atom 51 type 3 force = -0.00072049 -0.00001364 0.00020752 atom 52 type 3 force = 0.00263619 -0.00117585 0.00189003 atom 53 type 3 force = -0.00011487 0.00029620 -0.00047271 atom 54 type 3 force = 0.00331149 0.00061952 0.00159086 Total force = 0.009588 Total SCF correction = 0.000028 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.234E-04 4.919E-04 total stress (Ry/bohr**3) (kbar) P= -26.76 -0.00024410 -0.00000041 0.00000801 -35.91 -0.06 1.18 -0.00000041 -0.00024529 -0.00000609 -0.06 -36.08 -0.90 0.00000801 -0.00000609 -0.00005641 1.18 -0.90 -8.30 number of scf cycles = 79 number of bfgs steps = 78 energy old = -4875.9361306832 Ry energy new = -4875.9362793448 Ry CASE: energy _new < energy _old new trust radius = 0.0627305009 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.752116183 3.524508194 5.207118299 Ni 3.510688266 1.764323803 5.202925415 Ni 3.504606858 3.515071336 6.912918912 Ni 1.759002309 1.778499295 6.916485056 Ni 1.725998135 3.555851278 8.578658197 Ni 3.501576300 1.794195563 8.668924439 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.750154490 7.044161957 5.206312887 Ni 3.509731124 5.284263513 5.201151066 Ni 3.504803981 7.053958826 6.917390985 Ni 1.748705183 5.287088280 6.902519402 Ni 1.719645522 7.033621088 8.570084060 Ni 3.496150014 5.292987906 8.591047282 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.269618438 3.524696736 5.203177559 Ni 7.029108335 1.769672123 5.205918237 Ni 7.017378587 3.527838521 6.907847531 Ni 5.249183651 1.772492785 6.914645451 Ni 5.273476553 3.541652270 8.586994273 Ni 7.015447760 1.773597126 8.586216424 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.267815629 7.040999645 5.207233100 Ni 7.023923798 5.284920882 5.208576513 Ni 7.016035784 7.052570204 6.906829723 Ni 5.251470003 5.283653875 6.910018968 Ni 5.276221223 7.033053587 8.573593718 Ni 7.011818566 5.293427618 8.591969812 N 3.479073528 1.577832664 10.651856077 N 2.307442441 2.119718220 11.327027969 H 4.310727343 2.037625052 11.036549774 H 3.573086946 0.559728666 10.782209154 H 2.151435749 1.577828403 12.188155029 H 1.517545877 1.911848291 10.689874410 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001035 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001036 negative rho (up, down): 6.326E-04 4.953E-04 total cpu time spent up to now is 14879.3 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.602E-04 5.073E-04 total cpu time spent up to now is 14901.2 secs total energy = -4875.93562406 Ry Harris-Foulkes estimate = -4875.93652635 Ry estimated scf accuracy < 0.00304790 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.17E-07, avg # of iterations = 6.2 negative rho (up, down): 6.604E-04 5.264E-04 total cpu time spent up to now is 14913.9 secs total energy = -4875.92215757 Ry Harris-Foulkes estimate = -4875.94976202 Ry estimated scf accuracy < 2.82004072 Ry total magnetization = 29.70 Bohr mag/cell absolute magnetization = 34.52 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.17E-07, avg # of iterations = 8.1 negative rho (up, down): 6.645E-04 5.274E-04 total cpu time spent up to now is 14928.4 secs total energy = -4875.93438057 Ry Harris-Foulkes estimate = -4875.93836752 Ry estimated scf accuracy < 0.30195760 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.68 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.17E-07, avg # of iterations = 1.5 negative rho (up, down): 6.689E-04 5.280E-04 total cpu time spent up to now is 14936.0 secs total energy = -4875.93629228 Ry Harris-Foulkes estimate = -4875.93653753 Ry estimated scf accuracy < 0.00556880 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.17E-07, avg # of iterations = 1.0 negative rho (up, down): 6.562E-04 5.142E-04 total cpu time spent up to now is 14943.1 secs total energy = -4875.93638901 Ry Harris-Foulkes estimate = -4875.93645317 Ry estimated scf accuracy < 0.00080303 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 1.4 negative rho (up, down): 6.334E-04 4.975E-04 total cpu time spent up to now is 14950.4 secs total energy = -4875.93634519 Ry Harris-Foulkes estimate = -4875.93650376 Ry estimated scf accuracy < 0.00258668 Ry total magnetization = 29.85 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 negative rho (up, down): 6.311E-04 4.952E-04 total cpu time spent up to now is 14958.2 secs total energy = -4875.93641517 Ry Harris-Foulkes estimate = -4875.93644865 Ry estimated scf accuracy < 0.00046962 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.51E-08, avg # of iterations = 1.0 negative rho (up, down): 6.293E-04 4.938E-04 total cpu time spent up to now is 14965.3 secs total energy = -4875.93643195 Ry Harris-Foulkes estimate = -4875.93644010 Ry estimated scf accuracy < 0.00012518 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.272E-04 4.935E-04 total cpu time spent up to now is 14972.4 secs total energy = -4875.93643424 Ry Harris-Foulkes estimate = -4875.93644521 Ry estimated scf accuracy < 0.00021749 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.269E-04 4.925E-04 total cpu time spent up to now is 14979.5 secs total energy = -4875.93643798 Ry Harris-Foulkes estimate = -4875.93644422 Ry estimated scf accuracy < 0.00008980 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.0 negative rho (up, down): 6.259E-04 4.924E-04 total cpu time spent up to now is 14986.7 secs total energy = -4875.93644138 Ry Harris-Foulkes estimate = -4875.93644278 Ry estimated scf accuracy < 0.00002594 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 2.0 negative rho (up, down): 6.259E-04 4.919E-04 total cpu time spent up to now is 14994.5 secs total energy = -4875.93643848 Ry Harris-Foulkes estimate = -4875.93644589 Ry estimated scf accuracy < 0.00023373 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.923E-04 total cpu time spent up to now is 15001.6 secs total energy = -4875.93643594 Ry Harris-Foulkes estimate = -4875.93645015 Ry estimated scf accuracy < 0.00171045 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 1.7 negative rho (up, down): 6.248E-04 4.921E-04 total cpu time spent up to now is 15009.1 secs total energy = -4875.93644239 Ry Harris-Foulkes estimate = -4875.93644439 Ry estimated scf accuracy < 0.00006316 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.923E-04 total cpu time spent up to now is 15016.3 secs total energy = -4875.93644321 Ry Harris-Foulkes estimate = -4875.93644450 Ry estimated scf accuracy < 0.00003827 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.924E-04 total cpu time spent up to now is 15023.4 secs total energy = -4875.93644381 Ry Harris-Foulkes estimate = -4875.93644426 Ry estimated scf accuracy < 0.00000751 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 1.9 negative rho (up, down): 6.241E-04 4.924E-04 total cpu time spent up to now is 15031.2 secs total energy = -4875.93644378 Ry Harris-Foulkes estimate = -4875.93644428 Ry estimated scf accuracy < 0.00001106 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.925E-04 total cpu time spent up to now is 15038.3 secs total energy = -4875.93644403 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 2.0 negative rho (up, down): 6.238E-04 4.926E-04 total cpu time spent up to now is 15046.2 secs total energy = -4875.93644400 Ry Harris-Foulkes estimate = -4875.93644421 Ry estimated scf accuracy < 0.00000371 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 2.0 negative rho (up, down): 6.237E-04 4.926E-04 total cpu time spent up to now is 15054.0 secs total energy = -4875.93644407 Ry Harris-Foulkes estimate = -4875.93644414 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.926E-04 total cpu time spent up to now is 15061.1 secs total energy = -4875.93644409 Ry Harris-Foulkes estimate = -4875.93644414 Ry estimated scf accuracy < 0.00000075 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.925E-04 total cpu time spent up to now is 15068.1 secs total energy = -4875.93644410 Ry Harris-Foulkes estimate = -4875.93644413 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.925E-04 total cpu time spent up to now is 15075.2 secs total energy = -4875.93644407 Ry Harris-Foulkes estimate = -4875.93644416 Ry estimated scf accuracy < 0.00001030 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.925E-04 total cpu time spent up to now is 15082.4 secs total energy = -4875.93644411 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.925E-04 total cpu time spent up to now is 15089.5 secs total energy = -4875.93644411 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.924E-04 total cpu time spent up to now is 15096.7 secs total energy = -4875.93644411 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.924E-04 total cpu time spent up to now is 15103.8 secs total energy = -4875.93644411 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.924E-04 total cpu time spent up to now is 15111.0 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.924E-04 total cpu time spent up to now is 15118.0 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.924E-04 total cpu time spent up to now is 15125.2 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.924E-04 total cpu time spent up to now is 15132.4 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.924E-04 total cpu time spent up to now is 15139.5 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.923E-04 total cpu time spent up to now is 15146.7 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15153.8 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15161.1 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 6.8E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15168.2 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15175.4 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15182.4 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15189.6 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15196.7 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 7.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15203.8 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 9.7E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15210.9 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15218.0 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15225.1 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.26E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15232.2 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.18E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15239.5 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15246.6 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15253.7 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15260.9 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15268.0 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15275.2 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.45E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15282.6 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 4.4E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15289.7 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15296.8 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15303.8 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 7.6E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15310.9 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 4.6E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15318.1 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 7.1E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15325.2 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 4.2E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15332.4 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 8.3E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15339.6 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 3.4E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15346.7 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 3.6E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15353.9 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15361.0 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15368.1 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15375.2 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 2.2E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 total cpu time spent up to now is 15382.3 secs total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.923E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 2 charge: 7.6777 magn: 0.7319 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6628 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6657 constr: 0.0000 atom: 5 charge: 7.6877 magn: 0.6268 constr: 0.0000 atom: 6 charge: 7.6876 magn: 0.6314 constr: 0.0000 atom: 7 charge: 7.6944 magn: 0.6194 constr: 0.0000 atom: 8 charge: 7.6940 magn: 0.6315 constr: 0.0000 atom: 9 charge: 7.6880 magn: 0.6410 constr: 0.0000 atom: 10 charge: 7.6862 magn: 0.6465 constr: 0.0000 atom: 11 charge: 7.6825 magn: 0.7150 constr: 0.0000 atom: 12 charge: 7.6615 magn: 0.5853 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6624 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6551 constr: 0.0000 atom: 17 charge: 7.6877 magn: 0.6286 constr: 0.0000 atom: 18 charge: 7.6876 magn: 0.6177 constr: 0.0000 atom: 19 charge: 7.6933 magn: 0.6195 constr: 0.0000 atom: 20 charge: 7.6938 magn: 0.6332 constr: 0.0000 atom: 21 charge: 7.6873 magn: 0.6533 constr: 0.0000 atom: 22 charge: 7.6899 magn: 0.6464 constr: 0.0000 atom: 23 charge: 7.6687 magn: 0.7023 constr: 0.0000 atom: 24 charge: 7.6724 magn: 0.7026 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7328 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6624 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6563 constr: 0.0000 atom: 29 charge: 7.6877 magn: 0.6186 constr: 0.0000 atom: 30 charge: 7.6875 magn: 0.6323 constr: 0.0000 atom: 31 charge: 7.6947 magn: 0.6188 constr: 0.0000 atom: 32 charge: 7.6936 magn: 0.6358 constr: 0.0000 atom: 33 charge: 7.6911 magn: 0.6470 constr: 0.0000 atom: 34 charge: 7.6898 magn: 0.6438 constr: 0.0000 atom: 35 charge: 7.6774 magn: 0.7098 constr: 0.0000 atom: 36 charge: 7.6735 magn: 0.6862 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7337 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7323 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6617 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6538 constr: 0.0000 atom: 41 charge: 7.6876 magn: 0.6202 constr: 0.0000 atom: 42 charge: 7.6878 magn: 0.6194 constr: 0.0000 atom: 43 charge: 7.6941 magn: 0.6184 constr: 0.0000 atom: 44 charge: 7.6930 magn: 0.6342 constr: 0.0000 atom: 45 charge: 7.6909 magn: 0.6483 constr: 0.0000 atom: 46 charge: 7.6913 magn: 0.6479 constr: 0.0000 atom: 47 charge: 7.6802 magn: 0.7072 constr: 0.0000 atom: 48 charge: 7.6810 magn: 0.7188 constr: 0.0000 atom: 49 charge: 0.9000 magn: 0.0036 constr: 0.0000 atom: 50 charge: 0.5337 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.1749 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5298 magn: 0.0008 constr: 0.0000 atom: 53 charge: 0.0905 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.3458 magn: -0.0003 constr: 0.0000 total cpu time spent up to now is 15389.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5862 -13.4849 -7.3453 -6.9588 -6.6834 -5.9473 -5.6719 -4.3704 -3.8601 -3.8508 -3.8487 -3.8438 -3.1718 -3.0890 -3.0857 -3.0803 -2.9878 -2.7312 -2.5970 -2.5904 -2.5830 -2.5824 -2.4080 -2.3791 -2.3768 -2.3227 -2.3221 -2.3027 -2.2637 -2.2633 -2.1785 -2.1773 -2.1759 -2.1012 -1.9270 -1.9163 -1.9133 -1.8785 -1.8782 -1.7029 -1.6423 -1.6363 -1.6361 -1.5734 -1.5279 -1.5267 -1.5248 -1.5039 -1.5034 -1.4914 -1.3838 -1.3809 -1.3757 -1.3718 -1.3573 -1.3439 -1.1766 -1.0902 -1.0886 -1.0874 -1.0838 -1.0787 -1.0769 -1.0717 -1.0682 -0.9442 -0.9390 -0.9383 -0.9358 -0.9336 -0.9318 -0.9187 -0.9174 -0.9132 -0.9042 -0.8620 -0.8573 -0.8552 -0.8488 -0.8295 -0.8283 -0.8270 -0.8076 -0.7262 -0.7261 -0.7249 -0.7221 -0.6526 -0.6281 -0.5545 -0.5532 -0.5513 -0.5282 -0.4961 -0.4945 -0.4903 -0.4821 -0.3632 -0.3598 -0.3571 -0.3515 -0.3221 -0.3040 -0.3021 -0.2843 -0.2743 -0.2130 -0.2049 -0.2007 -0.2001 -0.1942 -0.1928 -0.1877 -0.1827 -0.1435 -0.1361 -0.1314 -0.1250 -0.0970 -0.0861 -0.0746 -0.0712 -0.0694 0.0198 0.0228 0.0297 0.0327 0.0405 0.0448 0.0671 0.0804 0.1790 0.1803 0.1851 0.2051 0.2198 0.2204 0.3736 0.3812 0.3833 0.4059 0.4202 0.4663 0.4854 0.4859 0.4860 0.4863 0.4952 0.5013 0.5406 0.5424 0.5486 0.5593 0.5665 0.5757 0.5761 0.5922 0.5959 0.6535 0.6550 0.6785 0.7030 0.7060 0.7105 0.7422 0.7620 0.7640 0.7653 0.7781 0.7951 0.8000 0.8016 0.8028 0.8099 0.8310 0.8342 0.8648 0.8672 0.8780 0.8941 0.8954 0.8957 0.9046 0.9063 0.9585 0.9755 0.9766 0.9792 0.9925 1.0044 1.0070 1.0154 1.0326 1.0589 1.0596 1.0606 1.0674 1.1245 1.1552 1.1693 1.1772 1.2074 1.2122 1.2288 1.2297 1.2348 1.2353 1.2381 1.2405 1.2427 1.2476 1.3364 1.3885 1.3946 1.3989 1.4117 1.4293 1.4318 1.4336 1.4624 1.4971 1.5073 1.5446 1.5464 1.5737 1.5802 1.5815 1.5819 1.5918 1.5978 1.5982 1.6351 1.6355 1.6584 1.6675 1.6702 1.7269 1.7307 1.7345 1.7472 1.7488 1.7519 1.7571 1.7613 1.7665 1.7684 1.7837 1.8587 1.8600 1.8603 1.8611 1.8766 1.8775 1.8811 1.8814 1.9038 1.9059 1.9710 2.1412 2.1434 2.4796 2.4883 2.4913 2.5238 2.5338 2.5441 2.5536 2.6600 3.1083 3.1194 3.1219 3.1324 3.2193 3.2624 3.2751 3.2952 3.2984 3.6125 3.6222 3.6304 3.8460 4.3029 5.1368 5.1549 5.1758 5.2055 5.2488 5.2760 5.5203 6.0982 6.4269 6.5591 6.7078 6.7295 6.7487 6.8408 6.8734 6.8736 6.9121 7.0683 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5862 -13.4849 -7.3472 -6.9520 -6.3375 -5.9132 -5.3718 -5.3070 -4.4272 -4.0680 -3.6043 -3.5974 -3.2492 -3.0339 -2.9756 -2.9646 -2.9503 -2.8048 -2.7052 -2.6975 -2.6578 -2.6113 -2.4141 -2.3978 -2.3605 -2.2730 -2.2412 -2.2003 -2.1923 -2.0778 -2.0636 -2.0557 -2.0393 -2.0025 -1.8602 -1.8128 -1.7996 -1.7747 -1.7656 -1.7325 -1.7175 -1.7102 -1.7014 -1.6065 -1.5764 -1.5123 -1.4868 -1.4821 -1.4763 -1.4696 -1.4618 -1.4463 -1.4213 -1.3764 -1.3754 -1.3635 -1.3368 -1.3266 -1.2951 -1.2828 -1.2803 -1.2677 -1.2119 -1.2020 -1.1895 -1.1119 -1.0314 -1.0257 -0.9560 -0.9506 -0.9125 -0.9073 -0.9020 -0.8991 -0.8906 -0.8876 -0.8854 -0.8738 -0.8311 -0.7255 -0.7190 -0.6737 -0.6692 -0.6416 -0.6183 -0.6144 -0.5962 -0.5759 -0.5323 -0.5184 -0.4988 -0.4978 -0.4961 -0.4858 -0.4696 -0.4581 -0.4416 -0.4295 -0.3888 -0.3597 -0.3525 -0.2816 -0.2501 -0.2475 -0.2231 -0.2222 -0.2140 -0.2062 -0.1951 -0.1905 -0.1828 -0.1735 -0.1343 -0.1250 -0.1039 -0.0795 -0.0728 -0.0489 -0.0455 -0.0191 -0.0019 0.0100 0.0152 0.0190 0.0212 0.0262 0.0610 0.0737 0.1232 0.1331 0.1451 0.1478 0.1570 0.1696 0.1791 0.1822 0.2120 0.2145 0.2275 0.3207 0.3300 0.3505 0.3571 0.3713 0.3763 0.3852 0.3888 0.3957 0.3977 0.4209 0.4298 0.4341 0.4630 0.4656 0.5287 0.5853 0.5899 0.6048 0.6166 0.6226 0.6324 0.6346 0.6432 0.6452 0.6495 0.6570 0.6718 0.6956 0.7789 0.7896 0.7959 0.7969 0.8387 0.8426 0.8508 0.8571 0.9141 0.9183 0.9193 0.9368 0.9522 0.9687 0.9969 1.0138 1.0183 1.0410 1.0439 1.0539 1.1051 1.1201 1.1417 1.1468 1.1518 1.1650 1.1776 1.1783 1.1879 1.2014 1.2079 1.2180 1.2315 1.2475 1.2698 1.2763 1.2802 1.2869 1.2912 1.3005 1.3133 1.3696 1.3779 1.3895 1.3933 1.4031 1.4059 1.4092 1.4163 1.4445 1.4631 1.4643 1.4922 1.4948 1.5002 1.5018 1.5411 1.5634 1.5669 1.5723 1.5737 1.5801 1.5936 1.5989 1.6020 1.6124 1.6212 1.6244 1.6390 1.6561 1.6601 1.6771 1.6797 1.6867 1.6902 1.6937 1.6953 1.7200 1.7217 1.7574 1.7628 1.7660 1.7695 1.7784 1.8011 1.8626 1.8789 1.8859 1.9165 1.9239 1.9811 2.1563 2.1615 2.2025 2.2096 2.3594 2.3631 2.4070 2.4424 2.4481 2.6372 2.8405 3.3897 3.4434 3.5987 3.6255 3.6444 3.7516 3.9441 4.0857 4.6139 4.6943 4.9557 4.9640 4.9790 5.0193 5.2098 5.2537 5.3912 5.5959 5.7495 6.0519 6.2800 6.4438 6.5481 6.7857 6.8495 6.9131 6.9679 7.0393 7.2067 7.2399 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5860 -13.4859 -7.3474 -6.9517 -6.0101 -5.8706 -5.0606 -5.0013 -4.9975 -4.1763 -4.1663 -4.1300 -3.8017 -3.4899 -3.1524 -3.0823 -2.8219 -2.6667 -2.4920 -2.4430 -2.4237 -2.1997 -2.1758 -2.1735 -2.1653 -2.1151 -2.0839 -2.0566 -2.0349 -2.0286 -1.9997 -1.9825 -1.9443 -1.9058 -1.7782 -1.7725 -1.7546 -1.7490 -1.7085 -1.7072 -1.6950 -1.6341 -1.6211 -1.6195 -1.6035 -1.5981 -1.5843 -1.5706 -1.5347 -1.5315 -1.5154 -1.5076 -1.4727 -1.4662 -1.4645 -1.4584 -1.4207 -1.3996 -1.3927 -1.3666 -1.3136 -1.3105 -1.1761 -1.1712 -1.1532 -1.1426 -1.1140 -1.0540 -1.0475 -1.0117 -0.9972 -0.9917 -0.9476 -0.9284 -0.9238 -0.8943 -0.8616 -0.8541 -0.7349 -0.7160 -0.7048 -0.7035 -0.6990 -0.6958 -0.6795 -0.6292 -0.6167 -0.6068 -0.6026 -0.5943 -0.5397 -0.5226 -0.5087 -0.5079 -0.4090 -0.3805 -0.3799 -0.3243 -0.3046 -0.2996 -0.2791 -0.2495 -0.2439 -0.2313 -0.2088 -0.2069 -0.1980 -0.1886 -0.1695 -0.1445 -0.1419 -0.1377 -0.1329 -0.1290 -0.0505 -0.0415 -0.0360 -0.0209 -0.0106 0.0006 0.0078 0.0146 0.0226 0.0316 0.0440 0.0657 0.0688 0.0773 0.0881 0.0993 0.1340 0.1398 0.1461 0.1551 0.1662 0.1832 0.1984 0.2024 0.2145 0.2268 0.2793 0.3243 0.3319 0.3341 0.3557 0.3709 0.3725 0.4073 0.4219 0.4273 0.4374 0.4425 0.4428 0.4449 0.4479 0.4756 0.4815 0.5377 0.5829 0.5952 0.6422 0.6468 0.6499 0.6612 0.6672 0.6832 0.6856 0.6893 0.6977 0.7009 0.7035 0.7411 0.7673 0.7902 0.8044 0.8149 0.8539 0.8633 0.8664 0.8690 0.8760 0.9482 0.9539 0.9598 0.9638 0.9791 1.0081 1.0353 1.0421 1.0493 1.0881 1.0952 1.0982 1.1035 1.1102 1.1132 1.1181 1.1210 1.1468 1.1622 1.1657 1.2088 1.2168 1.2720 1.2731 1.2828 1.2863 1.2900 1.2981 1.3247 1.3391 1.3464 1.3475 1.3514 1.3665 1.3789 1.3902 1.3995 1.4131 1.4162 1.4545 1.4826 1.5058 1.5169 1.5322 1.5353 1.5812 1.6017 1.6057 1.6210 1.6321 1.6388 1.6418 1.6438 1.6629 1.6705 1.6721 1.6772 1.6826 1.6940 1.7043 1.7315 1.7392 1.7460 1.7524 1.7581 1.7606 1.7622 1.7715 1.7799 1.7821 1.7855 1.7921 1.7968 1.7987 1.8278 1.8638 1.8727 1.8758 1.9476 2.3567 2.4332 2.4645 2.4679 2.6037 2.9390 3.1329 3.1594 3.5695 3.5772 3.7909 3.8944 3.9150 3.9340 4.1647 4.2031 4.2651 4.2985 4.3097 4.4426 4.4465 4.5486 5.3631 5.4245 5.5083 5.5183 5.5357 5.5812 5.6720 5.9315 5.9365 6.0507 6.1838 6.4265 6.4550 6.5596 6.6894 6.7718 6.8169 6.8400 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5861 -13.4859 -7.3454 -6.9543 -6.3361 -5.8958 -5.3747 -5.3107 -4.4331 -4.0727 -3.6001 -3.5977 -3.2666 -3.0114 -2.9760 -2.9628 -2.9500 -2.8144 -2.7046 -2.6974 -2.6600 -2.5978 -2.4139 -2.3987 -2.3565 -2.2727 -2.2487 -2.2026 -2.1947 -2.0781 -2.0637 -2.0557 -2.0408 -1.9955 -1.8563 -1.8138 -1.7996 -1.7746 -1.7655 -1.7322 -1.7227 -1.7111 -1.7027 -1.6055 -1.5801 -1.5138 -1.4869 -1.4835 -1.4766 -1.4686 -1.4593 -1.4462 -1.4211 -1.3764 -1.3752 -1.3652 -1.3372 -1.3258 -1.2945 -1.2853 -1.2797 -1.2679 -1.2139 -1.2018 -1.1898 -1.1119 -1.0316 -1.0252 -0.9567 -0.9520 -0.9127 -0.9079 -0.9025 -0.8997 -0.8887 -0.8865 -0.8857 -0.8744 -0.8308 -0.7258 -0.7208 -0.6739 -0.6684 -0.6413 -0.6182 -0.6096 -0.5960 -0.5688 -0.5300 -0.5242 -0.4987 -0.4979 -0.4929 -0.4852 -0.4687 -0.4624 -0.4415 -0.4317 -0.3890 -0.3584 -0.3525 -0.2822 -0.2507 -0.2479 -0.2239 -0.2213 -0.2172 -0.2079 -0.1926 -0.1887 -0.1840 -0.1771 -0.1343 -0.1263 -0.1003 -0.0796 -0.0718 -0.0486 -0.0454 -0.0161 -0.0048 0.0106 0.0164 0.0193 0.0212 0.0248 0.0632 0.0696 0.1213 0.1334 0.1437 0.1475 0.1600 0.1701 0.1792 0.1823 0.2118 0.2161 0.2274 0.3201 0.3297 0.3502 0.3555 0.3708 0.3764 0.3840 0.3872 0.3962 0.3979 0.4188 0.4310 0.4330 0.4647 0.4685 0.5272 0.5853 0.5984 0.6052 0.6167 0.6209 0.6321 0.6369 0.6435 0.6458 0.6492 0.6546 0.6725 0.6914 0.7786 0.7895 0.7937 0.7966 0.8373 0.8409 0.8478 0.8667 0.9119 0.9181 0.9226 0.9368 0.9527 0.9686 0.9970 1.0166 1.0198 1.0362 1.0459 1.0541 1.1039 1.1197 1.1403 1.1472 1.1521 1.1645 1.1772 1.1814 1.1893 1.2009 1.2081 1.2172 1.2246 1.2474 1.2689 1.2763 1.2799 1.2857 1.2911 1.2997 1.3135 1.3683 1.3771 1.3868 1.3935 1.4027 1.4060 1.4088 1.4155 1.4412 1.4649 1.4695 1.4926 1.4952 1.5004 1.5021 1.5404 1.5643 1.5669 1.5720 1.5742 1.5802 1.5930 1.5969 1.6032 1.6130 1.6214 1.6256 1.6383 1.6547 1.6612 1.6760 1.6786 1.6858 1.6898 1.6936 1.6952 1.7164 1.7217 1.7580 1.7623 1.7664 1.7695 1.7795 1.8031 1.8615 1.8792 1.8858 1.9166 1.9269 1.9813 2.1555 2.1637 2.2029 2.2090 2.3552 2.3686 2.3962 2.4434 2.4545 2.6322 2.8424 3.4019 3.4293 3.6047 3.6130 3.6405 3.7375 3.9325 4.0839 4.6305 4.6769 4.9592 4.9625 4.9735 5.0128 5.1382 5.2801 5.3859 5.5898 5.7645 6.0524 6.2330 6.4276 6.5399 6.7675 6.8863 6.9184 6.9602 7.0749 7.2190 7.2412 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5860 -13.4858 -7.3473 -6.9517 -6.0084 -5.8728 -5.0627 -5.0008 -4.9963 -4.1760 -4.1626 -4.1308 -3.8050 -3.4927 -3.1428 -3.0803 -2.8362 -2.6645 -2.4911 -2.4422 -2.4213 -2.1992 -2.1759 -2.1741 -2.1655 -2.1134 -2.0820 -2.0600 -2.0345 -2.0293 -1.9986 -1.9819 -1.9443 -1.9059 -1.7786 -1.7727 -1.7549 -1.7484 -1.7081 -1.7074 -1.6950 -1.6368 -1.6212 -1.6155 -1.6035 -1.5985 -1.5861 -1.5689 -1.5345 -1.5307 -1.5154 -1.5100 -1.4734 -1.4663 -1.4647 -1.4585 -1.4201 -1.3989 -1.3934 -1.3665 -1.3128 -1.3118 -1.1752 -1.1724 -1.1535 -1.1416 -1.1141 -1.0519 -1.0486 -1.0124 -0.9963 -0.9945 -0.9434 -0.9258 -0.9248 -0.8944 -0.8613 -0.8561 -0.7314 -0.7241 -0.7045 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1.4069 1.4163 1.4543 1.4810 1.5051 1.5176 1.5339 1.5369 1.5817 1.6026 1.6047 1.6182 1.6320 1.6385 1.6423 1.6441 1.6643 1.6706 1.6718 1.6775 1.6824 1.6931 1.7045 1.7303 1.7395 1.7466 1.7528 1.7583 1.7606 1.7619 1.7715 1.7795 1.7824 1.7854 1.7926 1.7968 1.7998 1.8274 1.8642 1.8727 1.8744 1.9459 2.3570 2.4352 2.4637 2.4680 2.6043 2.9297 3.1347 3.1569 3.5729 3.5747 3.7959 3.8969 3.9156 3.9569 4.1669 4.1957 4.2718 4.2984 4.3171 4.4389 4.4470 4.5057 5.3799 5.4393 5.5052 5.5211 5.5353 5.5673 5.7295 5.9270 5.9341 6.0297 6.1602 6.4240 6.4585 6.5002 6.6979 6.7959 6.8227 6.8596 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5774 -13.4823 -7.3434 -6.9551 -6.7315 -5.9600 -5.7090 -4.4027 -3.8661 -3.8595 -3.8575 -3.8528 -3.1373 -3.0678 -3.0645 -3.0594 -2.9369 -2.6172 -2.2596 -2.2580 -2.2390 -2.2380 -2.1289 -2.0733 -2.0729 -2.0658 -2.0643 -2.0634 -2.0364 -2.0283 -2.0245 -1.9945 -1.9942 -1.9550 -1.5400 -1.5161 -1.4002 -1.3737 -1.3332 -1.3330 -1.3241 -1.3012 -1.3011 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1.5093 1.5139 1.5483 1.5625 1.5640 1.5663 1.6068 1.6078 1.6092 1.6111 1.6207 1.6399 1.6519 1.6555 1.6611 1.6932 1.7079 1.7084 1.7090 1.7279 1.7663 1.7730 1.8139 1.8180 1.8282 1.8401 1.8527 1.9102 1.9355 1.9435 1.9625 1.9700 1.9717 1.9743 1.9784 1.9793 1.9875 1.9889 2.0086 2.0541 2.0565 2.0590 2.1118 2.1451 2.1796 2.2564 2.3053 2.3075 2.3296 2.3549 2.3563 2.3568 2.3662 2.3741 2.3778 2.3824 2.3863 2.3921 2.3956 2.4097 2.4102 2.4360 2.4364 2.4877 2.5096 2.5125 2.5143 2.5171 2.5192 2.5320 2.6001 2.6287 2.6409 2.6420 2.6599 2.6616 2.6682 2.6699 2.6701 2.6790 2.8069 2.8392 2.8482 2.8799 2.9500 2.9784 3.0500 3.0631 3.0671 3.0979 3.3063 3.5202 3.5339 3.5373 3.6004 3.7596 3.7645 3.7662 3.7800 4.0434 4.0519 4.0611 4.2089 4.3263 5.1657 5.1847 5.2448 5.4309 5.4728 5.5020 5.7371 6.0915 6.5240 6.5554 6.7933 6.8155 6.8511 6.9393 7.0474 7.0715 7.0715 7.1095 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5774 -13.4823 -7.3455 -6.9462 -6.3863 -5.9173 -5.4165 -5.3505 -4.4604 -4.0939 -3.5959 -3.5901 -3.2403 -2.9639 -2.8918 -2.8838 -2.8819 -2.7152 -2.5741 -2.4891 -2.4875 -2.4342 -2.0953 -2.0892 -2.0649 -2.0485 -2.0109 -1.9175 -1.8813 -1.8339 -1.8190 -1.8074 -1.6702 -1.6497 -1.4965 -1.3851 -1.3713 -1.3671 -1.3570 -1.3373 -1.2615 -1.2236 -1.2171 -1.2155 -1.2007 -1.1905 -1.1428 -1.0225 -1.0104 -0.9640 -0.9578 -0.9448 -0.9208 -0.9184 -0.9175 -0.9124 -0.9030 -0.8526 -0.8512 -0.8271 -0.8181 -0.8099 -0.7434 -0.6424 -0.6188 -0.5797 -0.5216 -0.4976 -0.4925 -0.4809 -0.4619 -0.4299 -0.4250 -0.4007 -0.3893 -0.3791 -0.3750 -0.3690 -0.3398 -0.2682 -0.1556 -0.1342 -0.1324 -0.1077 -0.0986 -0.0957 -0.0756 -0.0591 -0.0177 -0.0109 -0.0074 0.0127 0.0287 0.0309 0.0380 0.0404 0.1240 0.1275 0.1554 0.1769 0.2877 0.2966 0.3092 0.3152 0.3169 0.3235 0.3451 0.3467 0.3672 0.3728 0.3809 0.3835 0.4250 0.4450 0.4597 0.4915 0.4932 0.4949 0.5449 0.5523 0.5837 0.5879 0.5924 0.5953 0.6284 0.6443 0.6511 0.6679 0.6711 0.6942 0.7703 0.7924 0.7955 0.8158 0.8234 0.8286 0.8374 0.8706 0.9363 0.9386 0.9402 0.9840 0.9870 0.9941 0.9973 1.0088 1.0286 1.0328 1.0420 1.0483 1.0572 1.0820 1.0964 1.1049 1.1196 1.1874 1.1903 1.2053 1.2118 1.2143 1.2303 1.2605 1.2629 1.2673 1.2754 1.2857 1.3553 1.3587 1.3656 1.3880 1.4006 1.4073 1.4215 1.4306 1.4601 1.4748 1.5034 1.5428 1.5582 1.5613 1.5682 1.5800 1.6023 1.6459 1.6594 1.6614 1.6801 1.6838 1.6966 1.7241 1.7298 1.7558 1.7787 1.8067 1.8108 1.8421 1.8527 1.8539 1.8637 1.8898 1.9119 1.9135 1.9255 1.9526 1.9554 1.9790 1.9800 2.0007 2.0211 2.0281 2.0430 2.0456 2.0505 2.0575 2.0618 2.0653 2.0746 2.1026 2.1471 2.1504 2.1954 2.1971 2.2064 2.2092 2.2200 2.2417 2.2474 2.2527 2.2584 2.2706 2.2750 2.2790 2.2911 2.2974 2.3098 2.3298 2.3619 2.3696 2.3789 2.4005 2.4132 2.4251 2.4266 2.4358 2.4381 2.4439 2.4552 2.4802 2.4833 2.5164 2.5222 2.5263 2.5439 2.5972 2.6438 2.6667 2.6722 2.7127 2.7660 2.7704 2.7841 2.7957 2.8007 2.8974 2.9093 2.9117 2.9673 3.0077 3.1367 3.3059 3.6613 3.7262 3.8146 3.9869 3.9936 4.0190 4.2201 4.4539 4.8285 4.9244 5.0749 5.2112 5.2927 5.3060 5.3870 5.4574 5.5584 5.7502 5.9289 6.1679 6.3260 6.4543 6.7408 6.8652 6.9117 7.0045 7.0528 7.1359 7.3593 7.4173 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5773 -13.4833 -7.3456 -6.9456 -6.0517 -5.8778 -5.1014 -5.0396 -5.0353 -4.1930 -4.1835 -4.1402 -3.8135 -3.4389 -3.1003 -3.0318 -2.6862 -2.5135 -2.3597 -2.2735 -2.2540 -1.8653 -1.8596 -1.8528 -1.8472 -1.8274 -1.7920 -1.7739 -1.7627 -1.7393 -1.7263 -1.6892 -1.6408 -1.6111 -1.3690 -1.3673 -1.3555 -1.3417 -1.3253 -1.3206 -1.2466 -1.2413 -1.2001 -1.1748 -1.1715 -1.1495 -1.1419 -1.1171 -1.1100 -1.1043 -1.0978 -1.0630 -0.9873 -0.9855 -0.9651 -0.9437 -0.9217 -0.9160 -0.9096 -0.8340 -0.7872 -0.7860 -0.7821 -0.7373 -0.7327 -0.7053 -0.6466 -0.6061 -0.5958 -0.5732 -0.4742 -0.4705 -0.4475 -0.4264 -0.4198 -0.3792 -0.3750 -0.3736 -0.3182 -0.2975 -0.2720 -0.2257 -0.2226 -0.2159 -0.1700 -0.1545 -0.0730 -0.0704 -0.0237 -0.0198 0.0148 0.0167 0.0686 0.0689 0.1396 0.1807 0.2080 0.2101 0.2223 0.2341 0.2493 0.2543 0.2714 0.2745 0.3016 0.3503 0.3668 0.3699 0.3740 0.3922 0.3944 0.3982 0.4012 0.4118 0.4463 0.4611 0.5100 0.5881 0.5954 0.5995 0.6137 0.6173 0.6503 0.6613 0.6639 0.6812 0.6877 0.6890 0.7113 0.7133 0.7739 0.7781 0.8041 0.8094 0.8158 0.8307 0.8388 0.8400 0.8438 0.8603 0.8817 0.9396 0.9640 0.9683 0.9744 0.9830 0.9907 1.0016 1.0105 1.0133 1.0222 1.0465 1.0553 1.0662 1.1031 1.1076 1.1097 1.1300 1.2206 1.2298 1.2658 1.2696 1.2886 1.2917 1.3083 1.3138 1.3150 1.3230 1.3371 1.3619 1.3633 1.4146 1.4222 1.4372 1.4395 1.4497 1.4789 1.5055 1.5082 1.5108 1.5162 1.5702 1.5777 1.5795 1.5885 1.5978 1.6091 1.6813 1.7185 1.7220 1.7262 1.7280 1.7432 1.7655 1.7713 1.7755 1.7869 1.7940 1.7981 1.8185 1.8217 1.8649 1.8916 1.9082 1.9120 1.9426 1.9468 1.9529 1.9862 2.0042 2.0079 2.0098 2.0189 2.0227 2.0444 2.0487 2.0574 2.0678 2.0896 2.0932 2.1155 2.1523 2.1566 2.1729 2.2277 2.2404 2.2585 2.2849 2.3055 2.3312 2.3361 2.3468 2.3550 2.3611 2.3701 2.3848 2.3873 2.3882 2.3942 2.4043 2.4260 2.4710 2.4786 2.4846 2.4945 2.5051 2.5123 2.5144 2.5234 2.5319 2.5333 2.5476 2.5546 2.5673 2.5716 2.5948 2.5982 2.6406 2.6493 2.6665 2.8770 2.8928 3.0045 3.0053 3.0300 3.3125 3.5747 3.6012 4.0219 4.0344 4.0831 4.2153 4.2911 4.3085 4.4707 4.5142 4.5303 4.5424 4.5506 4.7033 4.7139 4.7623 5.4755 5.5640 5.7093 5.7510 5.7703 5.7786 5.8663 6.1305 6.2024 6.2066 6.2820 6.5843 6.6542 6.6795 6.7420 6.8215 7.0003 7.0226 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5773 -13.4834 -7.3435 -6.9486 -6.3851 -5.8985 -5.4194 -5.3546 -4.4665 -4.0988 -3.5917 -3.5903 -3.2576 -2.9384 -2.8929 -2.8838 -2.8808 -2.7289 -2.5684 -2.4882 -2.4872 -2.4266 -2.0953 -2.0889 -2.0645 -2.0496 -2.0231 -1.9160 -1.8807 -1.8352 -1.8147 -1.8043 -1.6701 -1.6509 -1.4932 -1.3853 -1.3754 -1.3672 -1.3566 -1.3417 -1.2615 -1.2237 -1.2176 -1.2171 -1.1988 -1.1912 -1.1433 -1.0223 -1.0117 -0.9652 -0.9581 -0.9434 -0.9220 -0.9192 -0.9170 -0.9113 -0.9020 -0.8520 -0.8502 -0.8282 -0.8166 -0.8127 -0.7463 -0.6424 -0.6194 -0.5733 -0.5207 -0.4992 -0.4927 -0.4803 -0.4654 -0.4283 -0.4260 -0.4028 -0.3860 -0.3784 -0.3747 -0.3700 -0.3391 -0.2675 -0.1554 -0.1344 -0.1324 -0.1076 -0.0986 -0.0958 -0.0759 -0.0589 -0.0181 -0.0115 -0.0074 0.0128 0.0302 0.0313 0.0367 0.0407 0.1242 0.1268 0.1544 0.1778 0.2867 0.2967 0.3086 0.3146 0.3170 0.3231 0.3431 0.3477 0.3707 0.3723 0.3800 0.3821 0.4257 0.4448 0.4651 0.4911 0.4934 0.4950 0.5436 0.5522 0.5844 0.5866 0.5925 0.5962 0.6289 0.6433 0.6529 0.6661 0.6703 0.6919 0.7689 0.7924 0.7956 0.8153 0.8251 0.8300 0.8376 0.8706 0.9362 0.9385 0.9409 0.9718 0.9861 0.9961 0.9985 1.0084 1.0310 1.0333 1.0425 1.0443 1.0587 1.0804 1.0993 1.1107 1.1189 1.1854 1.1968 1.2074 1.2096 1.2151 1.2296 1.2596 1.2606 1.2634 1.2791 1.2860 1.3553 1.3585 1.3637 1.3881 1.4003 1.4070 1.4234 1.4339 1.4603 1.4741 1.5030 1.5426 1.5577 1.5615 1.5689 1.5789 1.6031 1.6426 1.6595 1.6603 1.6770 1.6860 1.6970 1.7238 1.7295 1.7565 1.7796 1.8070 1.8105 1.8344 1.8522 1.8541 1.8646 1.8886 1.9125 1.9128 1.9267 1.9511 1.9553 1.9772 1.9801 1.9983 2.0209 2.0273 2.0427 2.0447 2.0473 2.0565 2.0629 2.0660 2.0785 2.1037 2.1422 2.1560 2.1958 2.1991 2.2061 2.2097 2.2201 2.2406 2.2462 2.2519 2.2600 2.2669 2.2779 2.2829 2.2877 2.2968 2.3097 2.3301 2.3619 2.3689 2.3744 2.4012 2.4142 2.4249 2.4265 2.4351 2.4384 2.4438 2.4551 2.4802 2.4847 2.5167 2.5228 2.5276 2.5437 2.5955 2.6451 2.6670 2.6724 2.7128 2.7649 2.7713 2.7842 2.7962 2.7996 2.8923 2.9085 2.9144 2.9652 3.0136 3.1313 3.3078 3.6717 3.7142 3.8137 3.9650 3.9893 4.0220 4.2072 4.4537 4.8454 4.9062 5.0712 5.2110 5.2888 5.3013 5.3164 5.4895 5.5658 5.7372 5.9297 6.1694 6.3053 6.4276 6.7316 6.8876 6.8926 6.9898 7.0776 7.2164 7.3452 7.4075 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5773 -13.4833 -7.3455 -6.9456 -6.0504 -5.8796 -5.1036 -5.0391 -5.0341 -4.1927 -4.1798 -4.1411 -3.8168 -3.4420 -3.0902 -3.0297 -2.7032 -2.5103 -2.3564 -2.2726 -2.2514 -1.8632 -1.8590 -1.8538 -1.8472 -1.8308 -1.7920 -1.7738 -1.7625 -1.7383 -1.7269 -1.6878 -1.6409 -1.6111 -1.3695 -1.3669 -1.3558 -1.3417 -1.3248 -1.3209 -1.2492 -1.2345 -1.2036 -1.1757 -1.1713 -1.1492 -1.1430 -1.1171 -1.1096 -1.1055 -1.0963 -1.0635 -0.9870 -0.9860 -0.9658 -0.9434 -0.9212 -0.9156 -0.9099 -0.8342 -0.7883 -0.7856 -0.7827 -0.7373 -0.7346 -0.7037 -0.6463 -0.5963 -0.5916 -0.5839 -0.4783 -0.4673 -0.4471 -0.4256 -0.4209 -0.3809 -0.3755 -0.3738 -0.3183 -0.2963 -0.2733 -0.2257 -0.2232 -0.2172 -0.1737 -0.1480 -0.0735 -0.0688 -0.0232 -0.0209 0.0149 0.0165 0.0684 0.0688 0.1390 0.1804 0.2065 0.2113 0.2219 0.2349 0.2496 0.2548 0.2717 0.2749 0.3014 0.3498 0.3670 0.3692 0.3730 0.3925 0.3943 0.3990 0.4025 0.4117 0.4489 0.4581 0.5105 0.5880 0.5959 0.5991 0.6082 0.6252 0.6512 0.6617 0.6647 0.6813 0.6854 0.6881 0.7109 0.7143 0.7743 0.7796 0.8025 0.8093 0.8167 0.8311 0.8388 0.8411 0.8439 0.8633 0.8754 0.9334 0.9640 0.9686 0.9759 0.9828 0.9875 1.0038 1.0113 1.0147 1.0221 1.0489 1.0598 1.0651 1.1031 1.1075 1.1104 1.1301 1.2166 1.2325 1.2642 1.2676 1.2867 1.2968 1.3089 1.3140 1.3159 1.3214 1.3383 1.3619 1.3635 1.4137 1.4170 1.4375 1.4393 1.4504 1.4800 1.5056 1.5100 1.5110 1.5140 1.5708 1.5779 1.5805 1.5850 1.5975 1.6065 1.6752 1.7195 1.7230 1.7244 1.7291 1.7405 1.7666 1.7721 1.7751 1.7894 1.7932 1.7990 1.8185 1.8234 1.8662 1.8919 1.9080 1.9130 1.9460 1.9521 1.9547 1.9854 2.0038 2.0059 2.0104 2.0180 2.0216 2.0338 2.0556 2.0577 2.0680 2.0854 2.0939 2.1153 2.1526 2.1572 2.1726 2.2296 2.2412 2.2585 2.2837 2.3059 2.3308 2.3377 2.3472 2.3572 2.3605 2.3701 2.3849 2.3867 2.3886 2.3924 2.4043 2.4258 2.4705 2.4775 2.4857 2.4946 2.5047 2.5124 2.5146 2.5234 2.5314 2.5345 2.5472 2.5556 2.5671 2.5720 2.5909 2.5982 2.6411 2.6493 2.6642 2.8778 2.8974 3.0037 3.0049 3.0278 3.3060 3.5764 3.5991 4.0244 4.0326 4.0878 4.2382 4.2945 4.3090 4.4766 4.5199 4.5229 4.5450 4.5473 4.6920 4.7129 4.7360 5.4793 5.5758 5.7317 5.7560 5.7685 5.7817 5.8963 6.1114 6.1997 6.2067 6.2646 6.5224 6.6533 6.6654 6.7480 6.8455 7.0116 7.0274 the Fermi energy is 2.3199 ev ! total energy = -4875.93644412 Ry Harris-Foulkes estimate = -4875.93644412 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70852.18053982 Ry hartree contribution = 35963.02214992 Ry xc contribution = -2022.14273216 Ry ewald contribution = 32037.68700261 Ry Dispersion Correction = -2.26095952 Ry smearing contrib. (-TS) = -0.06136515 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell convergence has been achieved in 67 iterations negative rho (up, down): 6.238E-04 4.923E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000629 0.00034235 0.00784119 atom 2 type 1 force = -0.00037503 0.00000471 0.00784396 atom 3 type 1 force = -0.00010210 0.00006721 0.00606542 atom 4 type 1 force = -0.00003345 -0.00000704 0.00720554 atom 5 type 1 force = -0.00137772 0.00081924 -0.01480678 atom 6 type 1 force = -0.00128287 0.00088996 -0.01505862 atom 7 type 1 force = 0.00055690 0.00030859 -0.00172675 atom 8 type 1 force = 0.00022725 0.00032952 -0.00006220 atom 9 type 1 force = 0.00053818 0.00053478 0.00165943 atom 10 type 1 force = 0.00006961 -0.00162762 0.00142074 atom 11 type 1 force = 0.00015558 -0.00001252 0.00112479 atom 12 type 1 force = 0.00094646 -0.00148290 0.00100146 atom 13 type 1 force = -0.00002691 -0.00036230 0.00784086 atom 14 type 1 force = 0.00026021 0.00002613 0.00785907 atom 15 type 1 force = -0.00011996 -0.00003323 0.00610901 atom 16 type 1 force = -0.00004223 0.00008399 0.00618585 atom 17 type 1 force = -0.00124823 0.00050032 -0.01502529 atom 18 type 1 force = -0.00156149 0.00064123 -0.01421367 atom 19 type 1 force = 0.00106805 -0.00056540 -0.00016344 atom 20 type 1 force = 0.00037435 -0.00037367 0.00013622 atom 21 type 1 force = -0.00081751 0.00091297 0.00106865 atom 22 type 1 force = 0.00069911 0.00026656 0.00013978 atom 23 type 1 force = 0.00086348 0.00037834 0.00069917 atom 24 type 1 force = 0.00143560 0.00036661 0.00038842 atom 25 type 1 force = -0.00001981 -0.00026569 0.00789265 atom 26 type 1 force = 0.00034558 0.00002817 0.00781667 atom 27 type 1 force = 0.00000113 0.00006571 0.00617897 atom 28 type 1 force = -0.00001069 0.00000976 0.00623050 atom 29 type 1 force = -0.00077526 0.00086369 -0.01443118 atom 30 type 1 force = -0.00047206 0.00039785 -0.01472112 atom 31 type 1 force = -0.00042286 -0.00021351 0.00046535 atom 32 type 1 force = -0.00071852 -0.00067761 -0.00162754 atom 33 type 1 force = 0.00043790 -0.00040837 0.00037568 atom 34 type 1 force = -0.00045422 0.00036246 0.00045763 atom 35 type 1 force = 0.00018190 0.00013678 -0.00072933 atom 36 type 1 force = -0.00029713 -0.00036103 -0.00088888 atom 37 type 1 force = -0.00001832 0.00027678 0.00784450 atom 38 type 1 force = -0.00029942 0.00002341 0.00786030 atom 39 type 1 force = -0.00000127 -0.00002041 0.00616509 atom 40 type 1 force = -0.00005421 0.00007717 0.00632562 atom 41 type 1 force = -0.00126149 0.00074635 -0.01418955 atom 42 type 1 force = -0.00094618 0.00077948 -0.01460390 atom 43 type 1 force = 0.00033307 0.00002650 -0.00115796 atom 44 type 1 force = 0.00044822 -0.00041812 -0.00172399 atom 45 type 1 force = 0.00132274 -0.00098957 -0.00191657 atom 46 type 1 force = 0.00123193 -0.00022847 -0.00078416 atom 47 type 1 force = -0.00057903 0.00031006 0.00061904 atom 48 type 1 force = 0.00060727 -0.00040974 -0.00055855 atom 49 type 2 force = 0.00011150 0.00014136 0.00058259 atom 50 type 2 force = -0.00387378 -0.00317724 0.00221181 atom 51 type 3 force = -0.00008521 0.00044028 0.00009989 atom 52 type 3 force = 0.00211803 -0.00144213 0.00191841 atom 53 type 3 force = 0.00018602 0.00071804 -0.00073976 atom 54 type 3 force = 0.00275061 0.00120022 0.00149498 Total force = 0.010029 Total SCF correction = 0.000048 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.238E-04 4.923E-04 total stress (Ry/bohr**3) (kbar) P= -26.98 -0.00024503 -0.00000042 0.00000717 -36.05 -0.06 1.05 -0.00000042 -0.00024654 -0.00000548 -0.06 -36.27 -0.81 0.00000717 -0.00000548 -0.00005870 1.05 -0.81 -8.63 number of scf cycles = 80 number of bfgs steps = 79 energy old = -4875.9362793448 Ry energy new = -4875.9364441227 Ry CASE: energy _new < energy _old new trust radius = 0.0619713191 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.753164486 3.524379387 5.207263552 Ni 3.511045989 1.764925522 5.204987271 Ni 3.505770193 3.514567677 6.914030788 Ni 1.759322954 1.775498859 6.919119734 Ni 1.728709584 3.554875598 8.581081530 Ni 3.503472065 1.789196054 8.668418733 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.751431787 7.045378559 5.207953531 Ni 3.508808638 5.283074048 5.202464499 Ni 3.504342506 7.051528186 6.921161981 Ni 1.747689856 5.287956614 6.904872241 Ni 1.720470042 7.033567468 8.573003447 Ni 3.495926297 5.289806139 8.596740062 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.268584318 3.522873309 5.205764571 Ni 7.029521814 1.769973907 5.206694306 Ni 7.019854994 3.527234713 6.907906662 Ni 5.251794881 1.771773931 6.917125068 Ni 5.273582578 3.541160408 8.588774390 Ni 7.016039614 1.774506749 8.590594157 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.267878660 7.041548311 5.207467626 Ni 7.024226480 5.285525968 5.209501173 Ni 7.016697248 7.052519053 6.908782877 Ni 5.251116043 5.284658995 6.912382622 Ni 5.279002515 7.029299498 8.574752330 Ni 7.013456652 5.291704941 8.594525487 N 3.491908992 1.574075821 10.649718996 N 2.314015802 2.099999278 11.331046796 H 4.318106276 2.043445809 11.034154967 H 3.601769916 0.555776781 10.779137636 H 2.162909624 1.547173401 12.186141270 H 1.529158961 1.886525686 10.691191312 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001036 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001037 negative rho (up, down): 6.603E-04 4.964E-04 total cpu time spent up to now is 15422.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 1.171E-03 1.017E-03 total cpu time spent up to now is 15443.8 secs total energy = -4875.93605451 Ry Harris-Foulkes estimate = -4875.93666463 Ry estimated scf accuracy < 0.00219807 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 6.6 negative rho (up, down): 1.045E-03 8.956E-04 total cpu time spent up to now is 15456.8 secs total energy = -4875.92818079 Ry Harris-Foulkes estimate = -4875.94437367 Ry estimated scf accuracy < 1.57395362 Ry total magnetization = 29.77 Bohr mag/cell absolute magnetization = 34.59 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 7.9 negative rho (up, down): 9.634E-04 8.098E-04 total cpu time spent up to now is 15470.7 secs total energy = -4875.93510832 Ry Harris-Foulkes estimate = -4875.93793395 Ry estimated scf accuracy < 0.22166357 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 1.3 negative rho (up, down): 9.089E-04 7.515E-04 total cpu time spent up to now is 15478.0 secs total energy = -4875.93644627 Ry Harris-Foulkes estimate = -4875.93666081 Ry estimated scf accuracy < 0.00512726 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 1.0 negative rho (up, down): 8.242E-04 6.723E-04 total cpu time spent up to now is 15485.2 secs total energy = -4875.93652962 Ry Harris-Foulkes estimate = -4875.93659370 Ry estimated scf accuracy < 0.00089240 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 2.0 negative rho (up, down): 7.441E-04 6.045E-04 total cpu time spent up to now is 15493.0 secs total energy = -4875.93648424 Ry Harris-Foulkes estimate = -4875.93665030 Ry estimated scf accuracy < 0.00273645 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 2.0 negative rho (up, down): 7.124E-04 5.732E-04 total cpu time spent up to now is 15501.0 secs total energy = -4875.93656061 Ry Harris-Foulkes estimate = -4875.93658595 Ry estimated scf accuracy < 0.00033058 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 1.0 negative rho (up, down): 6.868E-04 5.499E-04 total cpu time spent up to now is 15508.1 secs total energy = -4875.93657358 Ry Harris-Foulkes estimate = -4875.93658545 Ry estimated scf accuracy < 0.00021272 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 1.0 negative rho (up, down): 6.686E-04 5.340E-04 total cpu time spent up to now is 15515.2 secs total energy = -4875.93657597 Ry Harris-Foulkes estimate = -4875.93659183 Ry estimated scf accuracy < 0.00029027 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 1.0 negative rho (up, down): 6.572E-04 5.219E-04 total cpu time spent up to now is 15522.4 secs total energy = -4875.93658321 Ry Harris-Foulkes estimate = -4875.93658811 Ry estimated scf accuracy < 0.00006963 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 1.0 negative rho (up, down): 6.476E-04 5.137E-04 total cpu time spent up to now is 15529.5 secs total energy = -4875.93658613 Ry Harris-Foulkes estimate = -4875.93658847 Ry estimated scf accuracy < 0.00004783 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.68E-09, avg # of iterations = 2.0 negative rho (up, down): 6.420E-04 5.074E-04 total cpu time spent up to now is 15537.3 secs total energy = -4875.93658257 Ry Harris-Foulkes estimate = -4875.93659219 Ry estimated scf accuracy < 0.00046337 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.68E-09, avg # of iterations = 1.0 negative rho (up, down): 6.366E-04 5.035E-04 total cpu time spent up to now is 15544.5 secs total energy = -4875.93658134 Ry Harris-Foulkes estimate = -4875.93659575 Ry estimated scf accuracy < 0.00158242 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.68E-09, avg # of iterations = 1.0 negative rho (up, down): 6.335E-04 5.002E-04 total cpu time spent up to now is 15551.7 secs total energy = -4875.93658813 Ry Harris-Foulkes estimate = -4875.93659012 Ry estimated scf accuracy < 0.00006955 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.68E-09, avg # of iterations = 1.0 negative rho (up, down): 6.309E-04 4.981E-04 total cpu time spent up to now is 15558.9 secs total energy = -4875.93658915 Ry Harris-Foulkes estimate = -4875.93658994 Ry estimated scf accuracy < 0.00001915 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 1.0 negative rho (up, down): 6.289E-04 4.968E-04 total cpu time spent up to now is 15566.0 secs total energy = -4875.93658951 Ry Harris-Foulkes estimate = -4875.93659006 Ry estimated scf accuracy < 0.00001355 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 1.0 negative rho (up, down): 6.277E-04 4.957E-04 total cpu time spent up to now is 15573.1 secs total energy = -4875.93658975 Ry Harris-Foulkes estimate = -4875.93658991 Ry estimated scf accuracy < 0.00000235 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 1.0 negative rho (up, down): 6.268E-04 4.953E-04 total cpu time spent up to now is 15580.2 secs total energy = -4875.93658980 Ry Harris-Foulkes estimate = -4875.93658996 Ry estimated scf accuracy < 0.00000265 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 2.0 negative rho (up, down): 6.262E-04 4.952E-04 total cpu time spent up to now is 15588.1 secs total energy = -4875.93658977 Ry Harris-Foulkes estimate = -4875.93659007 Ry estimated scf accuracy < 0.00000677 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 1.0 negative rho (up, down): 6.257E-04 4.948E-04 total cpu time spent up to now is 15595.3 secs total energy = -4875.93658993 Ry Harris-Foulkes estimate = -4875.93658995 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 2.9 negative rho (up, down): 6.254E-04 4.945E-04 total cpu time spent up to now is 15603.8 secs total energy = -4875.93658993 Ry Harris-Foulkes estimate = -4875.93658997 Ry estimated scf accuracy < 0.00000072 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 1.2 negative rho (up, down): 6.251E-04 4.942E-04 total cpu time spent up to now is 15611.3 secs total energy = -4875.93658994 Ry Harris-Foulkes estimate = -4875.93658996 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.940E-04 total cpu time spent up to now is 15618.4 secs total energy = -4875.93658991 Ry Harris-Foulkes estimate = -4875.93659002 Ry estimated scf accuracy < 0.00001386 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.937E-04 total cpu time spent up to now is 15625.6 secs total energy = -4875.93658996 Ry Harris-Foulkes estimate = -4875.93658997 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.935E-04 total cpu time spent up to now is 15632.7 secs total energy = -4875.93658996 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.09E-11, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.936E-04 total cpu time spent up to now is 15639.8 secs total energy = -4875.93658996 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.54E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.934E-04 total cpu time spent up to now is 15646.9 secs total energy = -4875.93658997 Ry Harris-Foulkes estimate = -4875.93658997 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.932E-04 total cpu time spent up to now is 15654.0 secs total energy = -4875.93658997 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.932E-04 total cpu time spent up to now is 15661.1 secs total energy = -4875.93658998 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.932E-04 total cpu time spent up to now is 15668.2 secs total energy = -4875.93658998 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.931E-04 total cpu time spent up to now is 15675.3 secs total energy = -4875.93658998 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.931E-04 total cpu time spent up to now is 15682.3 secs total energy = -4875.93658998 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.930E-04 total cpu time spent up to now is 15689.4 secs total energy = -4875.93658998 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.930E-04 total cpu time spent up to now is 15696.6 secs total energy = -4875.93658998 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.21E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.930E-04 total cpu time spent up to now is 15703.7 secs total energy = -4875.93658998 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 6.8E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.930E-04 total cpu time spent up to now is 15710.9 secs total energy = -4875.93658998 Ry Harris-Foulkes estimate = -4875.93658998 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.930E-04 total cpu time spent up to now is 15718.0 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 7.0E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.930E-04 total cpu time spent up to now is 15725.2 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.77E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.930E-04 total cpu time spent up to now is 15732.3 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 6.7E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.77E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.929E-04 total cpu time spent up to now is 15740.1 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.77E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15747.1 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.77E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.930E-04 total cpu time spent up to now is 15754.2 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.930E-04 total cpu time spent up to now is 15761.7 secs total energy = -4875.93658998 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15768.9 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15776.1 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15783.3 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.77E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15790.3 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15797.4 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 4.9E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15804.4 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 7.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15811.6 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15818.7 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 4.4E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15825.8 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15833.9 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15841.1 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 5.6E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15848.3 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 4.0E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15855.4 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 2.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15862.5 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 2.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 15869.6 secs total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 2.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 2 charge: 7.6777 magn: 0.7319 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6630 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6660 constr: 0.0000 atom: 5 charge: 7.6876 magn: 0.6271 constr: 0.0000 atom: 6 charge: 7.6875 magn: 0.6317 constr: 0.0000 atom: 7 charge: 7.6942 magn: 0.6198 constr: 0.0000 atom: 8 charge: 7.6938 magn: 0.6320 constr: 0.0000 atom: 9 charge: 7.6881 magn: 0.6415 constr: 0.0000 atom: 10 charge: 7.6866 magn: 0.6464 constr: 0.0000 atom: 11 charge: 7.6828 magn: 0.7154 constr: 0.0000 atom: 12 charge: 7.6613 magn: 0.5849 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7318 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6626 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6551 constr: 0.0000 atom: 17 charge: 7.6875 magn: 0.6288 constr: 0.0000 atom: 18 charge: 7.6875 magn: 0.6180 constr: 0.0000 atom: 19 charge: 7.6933 magn: 0.6198 constr: 0.0000 atom: 20 charge: 7.6935 magn: 0.6336 constr: 0.0000 atom: 21 charge: 7.6874 magn: 0.6537 constr: 0.0000 atom: 22 charge: 7.6898 magn: 0.6467 constr: 0.0000 atom: 23 charge: 7.6704 magn: 0.7025 constr: 0.0000 atom: 24 charge: 7.6742 magn: 0.7026 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7329 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7314 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6626 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6564 constr: 0.0000 atom: 29 charge: 7.6875 magn: 0.6188 constr: 0.0000 atom: 30 charge: 7.6874 magn: 0.6326 constr: 0.0000 atom: 31 charge: 7.6944 magn: 0.6190 constr: 0.0000 atom: 32 charge: 7.6935 magn: 0.6361 constr: 0.0000 atom: 33 charge: 7.6910 magn: 0.6471 constr: 0.0000 atom: 34 charge: 7.6901 magn: 0.6444 constr: 0.0000 atom: 35 charge: 7.6778 magn: 0.7096 constr: 0.0000 atom: 36 charge: 7.6749 magn: 0.6862 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7337 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7324 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6619 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6539 constr: 0.0000 atom: 41 charge: 7.6874 magn: 0.6203 constr: 0.0000 atom: 42 charge: 7.6875 magn: 0.6197 constr: 0.0000 atom: 43 charge: 7.6938 magn: 0.6185 constr: 0.0000 atom: 44 charge: 7.6927 magn: 0.6344 constr: 0.0000 atom: 45 charge: 7.6910 magn: 0.6485 constr: 0.0000 atom: 46 charge: 7.6911 magn: 0.6482 constr: 0.0000 atom: 47 charge: 7.6803 magn: 0.7067 constr: 0.0000 atom: 48 charge: 7.6814 magn: 0.7190 constr: 0.0000 atom: 49 charge: 0.8946 magn: 0.0036 constr: 0.0000 atom: 50 charge: 0.5067 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.1800 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5316 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0880 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.3228 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 15876.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5710 -13.4919 -7.3318 -6.9513 -6.6832 -5.9387 -5.6715 -4.3726 -3.8607 -3.8512 -3.8491 -3.8444 -3.1754 -3.0911 -3.0885 -3.0825 -2.9903 -2.7362 -2.5974 -2.5910 -2.5840 -2.5834 -2.4097 -2.3797 -2.3774 -2.3239 -2.3234 -2.3056 -2.2662 -2.2658 -2.1810 -2.1794 -2.1777 -2.1037 -1.9288 -1.9168 -1.9160 -1.8796 -1.8794 -1.7047 -1.6443 -1.6391 -1.6389 -1.5761 -1.5288 -1.5282 -1.5262 -1.5060 -1.5058 -1.4927 -1.3858 -1.3835 -1.3772 -1.3743 -1.3603 -1.3466 -1.1788 -1.0909 -1.0902 -1.0871 -1.0851 -1.0813 -1.0799 -1.0743 -1.0705 -0.9448 -0.9406 -0.9397 -0.9370 -0.9346 -0.9336 -0.9209 -0.9201 -0.9157 -0.9063 -0.8633 -0.8592 -0.8562 -0.8505 -0.8319 -0.8303 -0.8284 -0.8104 -0.7292 -0.7292 -0.7279 -0.7251 -0.6572 -0.6350 -0.5566 -0.5555 -0.5537 -0.5312 -0.4983 -0.4965 -0.4925 -0.4840 -0.3660 -0.3627 -0.3604 -0.3546 -0.3230 -0.3058 -0.3042 -0.2875 -0.2779 -0.2151 -0.2085 -0.2031 -0.2027 -0.1968 -0.1952 -0.1901 -0.1859 -0.1439 -0.1367 -0.1326 -0.1265 -0.0987 -0.0876 -0.0779 -0.0743 -0.0719 0.0176 0.0198 0.0277 0.0309 0.0374 0.0420 0.0634 0.0774 0.1767 0.1777 0.1819 0.2025 0.2171 0.2177 0.3708 0.3785 0.3808 0.4038 0.4181 0.4609 0.4822 0.4828 0.4829 0.4831 0.4936 0.4994 0.5380 0.5401 0.5458 0.5568 0.5641 0.5734 0.5736 0.5896 0.5924 0.6514 0.6527 0.6749 0.7003 0.7026 0.7074 0.7393 0.7592 0.7605 0.7618 0.7746 0.7920 0.7970 0.7980 0.7990 0.8080 0.8286 0.8315 0.8621 0.8639 0.8740 0.8909 0.8925 0.8933 0.9009 0.9029 0.9560 0.9722 0.9737 0.9761 0.9905 1.0014 1.0036 1.0121 1.0292 1.0556 1.0558 1.0575 1.0644 1.1212 1.1524 1.1661 1.1738 1.2041 1.2088 1.2260 1.2269 1.2312 1.2319 1.2349 1.2377 1.2399 1.2440 1.3339 1.3859 1.3917 1.3964 1.4093 1.4260 1.4284 1.4300 1.4596 1.4932 1.5042 1.5413 1.5432 1.5702 1.5768 1.5784 1.5787 1.5888 1.5946 1.5955 1.6319 1.6323 1.6542 1.6639 1.6664 1.7236 1.7275 1.7313 1.7436 1.7452 1.7488 1.7536 1.7578 1.7626 1.7645 1.7805 1.8558 1.8567 1.8574 1.8580 1.8730 1.8741 1.8775 1.8778 1.9012 1.9026 1.9682 2.1381 2.1406 2.4757 2.4847 2.4880 2.5218 2.5307 2.5403 2.5498 2.6578 3.1057 3.1172 3.1180 3.1300 3.2141 3.2597 3.2728 3.2921 3.2954 3.6077 3.6174 3.6261 3.8431 4.2971 5.1361 5.1524 5.1729 5.2015 5.2441 5.2754 5.5171 6.1005 6.4198 6.5588 6.7050 6.7260 6.7465 6.8370 6.8703 6.8704 6.9104 7.0640 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5710 -13.4920 -7.3339 -6.9441 -6.3376 -5.9027 -5.3735 -5.3075 -4.4295 -4.0702 -3.6049 -3.5979 -3.2518 -3.0369 -2.9759 -2.9653 -2.9525 -2.8083 -2.7071 -2.6992 -2.6597 -2.6131 -2.4160 -2.3995 -2.3612 -2.2751 -2.2428 -2.2017 -2.1937 -2.0807 -2.0652 -2.0576 -2.0417 -2.0047 -1.8624 -1.8145 -1.8002 -1.7758 -1.7664 -1.7344 -1.7195 -1.7122 -1.7033 -1.6086 -1.5791 -1.5151 -1.4881 -1.4836 -1.4784 -1.4716 -1.4645 -1.4470 -1.4236 -1.3787 -1.3773 -1.3655 -1.3377 -1.3279 -1.2977 -1.2851 -1.2826 -1.2704 -1.2145 -1.2043 -1.1920 -1.1141 -1.0332 -1.0272 -0.9579 -0.9526 -0.9149 -0.9090 -0.9040 -0.9006 -0.8926 -0.8898 -0.8871 -0.8760 -0.8329 -0.7273 -0.7215 -0.6763 -0.6719 -0.6448 -0.6212 -0.6190 -0.5987 -0.5807 -0.5352 -0.5214 -0.5013 -0.5004 -0.4983 -0.4878 -0.4717 -0.4610 -0.4440 -0.4316 -0.3916 -0.3616 -0.3546 -0.2840 -0.2515 -0.2488 -0.2250 -0.2239 -0.2160 -0.2091 -0.1969 -0.1928 -0.1854 -0.1760 -0.1363 -0.1274 -0.1061 -0.0817 -0.0751 -0.0509 -0.0478 -0.0210 -0.0050 0.0074 0.0125 0.0163 0.0184 0.0236 0.0583 0.0712 0.1206 0.1306 0.1432 0.1448 0.1539 0.1664 0.1761 0.1791 0.2090 0.2109 0.2245 0.3177 0.3277 0.3468 0.3539 0.3679 0.3736 0.3827 0.3856 0.3935 0.3942 0.4179 0.4265 0.4313 0.4599 0.4623 0.5252 0.5826 0.5872 0.6020 0.6135 0.6194 0.6302 0.6324 0.6408 0.6427 0.6471 0.6547 0.6691 0.6927 0.7760 0.7869 0.7928 0.7942 0.8359 0.8394 0.8478 0.8546 0.9112 0.9154 0.9164 0.9337 0.9489 0.9657 0.9938 1.0109 1.0152 1.0379 1.0411 1.0510 1.1017 1.1168 1.1383 1.1439 1.1489 1.1622 1.1747 1.1752 1.1844 1.1983 1.2050 1.2148 1.2283 1.2442 1.2666 1.2729 1.2770 1.2843 1.2882 1.2970 1.3103 1.3665 1.3747 1.3866 1.3901 1.4001 1.4029 1.4061 1.4132 1.4415 1.4601 1.4611 1.4892 1.4916 1.4970 1.4985 1.5376 1.5602 1.5636 1.5690 1.5704 1.5768 1.5902 1.5959 1.5987 1.6094 1.6180 1.6213 1.6359 1.6528 1.6570 1.6740 1.6766 1.6835 1.6868 1.6906 1.6925 1.7168 1.7188 1.7539 1.7592 1.7627 1.7659 1.7751 1.7982 1.8589 1.8754 1.8821 1.9135 1.9213 1.9778 2.1531 2.1585 2.1994 2.2067 2.3560 2.3598 2.4030 2.4388 2.4443 2.6335 2.8370 3.3855 3.4404 3.5939 3.6224 3.6418 3.7477 3.9392 4.0827 4.6100 4.6916 4.9532 4.9614 4.9759 5.0162 5.2057 5.2492 5.3870 5.5936 5.7478 6.0503 6.2791 6.4448 6.5448 6.7807 6.8492 6.9104 6.9654 7.0389 7.2031 7.2368 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5708 -13.4929 -7.3339 -6.9437 -6.0084 -5.8614 -5.0627 -5.0016 -4.9982 -4.1785 -4.1685 -4.1305 -3.8040 -3.4921 -3.1550 -3.0846 -2.8256 -2.6706 -2.4946 -2.4435 -2.4243 -2.2000 -2.1765 -2.1743 -2.1663 -2.1169 -2.0856 -2.0588 -2.0359 -2.0304 -2.0015 -1.9844 -1.9468 -1.9087 -1.7797 -1.7741 -1.7554 -1.7502 -1.7100 -1.7088 -1.6956 -1.6349 -1.6232 -1.6212 -1.6056 -1.6001 -1.5861 -1.5718 -1.5374 -1.5341 -1.5183 -1.5097 -1.4750 -1.4689 -1.4672 -1.4612 -1.4230 -1.4004 -1.3936 -1.3692 -1.3154 -1.3123 -1.1786 -1.1736 -1.1541 -1.1448 -1.1167 -1.0560 -1.0504 -1.0138 -0.9990 -0.9948 -0.9496 -0.9306 -0.9260 -0.8967 -0.8638 -0.8570 -0.7383 -0.7180 -0.7071 -0.7057 -0.7009 -0.6977 -0.6816 -0.6325 -0.6188 -0.6081 -0.6046 -0.5970 -0.5448 -0.5282 -0.5116 -0.5108 -0.4117 -0.3829 -0.3819 -0.3262 -0.3057 -0.3011 -0.2817 -0.2510 -0.2462 -0.2337 -0.2112 -0.2097 -0.2009 -0.1906 -0.1717 -0.1468 -0.1445 -0.1401 -0.1355 -0.1326 -0.0527 -0.0441 -0.0387 -0.0237 -0.0113 0.0002 0.0065 0.0125 0.0201 0.0291 0.0409 0.0631 0.0664 0.0736 0.0863 0.0967 0.1310 0.1367 0.1425 0.1527 0.1634 0.1810 0.1951 0.1991 0.2114 0.2234 0.2764 0.3214 0.3285 0.3314 0.3522 0.3679 0.3693 0.4043 0.4185 0.4246 0.4352 0.4395 0.4398 0.4424 0.4456 0.4727 0.4788 0.5351 0.5798 0.5922 0.6404 0.6435 0.6473 0.6580 0.6644 0.6802 0.6823 0.6866 0.6945 0.6975 0.7008 0.7386 0.7647 0.7867 0.8015 0.8115 0.8507 0.8608 0.8634 0.8667 0.8728 0.9453 0.9509 0.9580 0.9610 0.9758 1.0050 1.0326 1.0390 1.0461 1.0849 1.0922 1.0950 1.0996 1.1075 1.1100 1.1153 1.1178 1.1432 1.1593 1.1627 1.2057 1.2137 1.2687 1.2698 1.2798 1.2835 1.2865 1.2951 1.3215 1.3362 1.3432 1.3444 1.3486 1.3636 1.3757 1.3870 1.3962 1.4097 1.4129 1.4514 1.4798 1.5025 1.5137 1.5290 1.5321 1.5781 1.5986 1.6026 1.6180 1.6289 1.6358 1.6388 1.6407 1.6601 1.6674 1.6687 1.6739 1.6793 1.6904 1.7009 1.7285 1.7361 1.7426 1.7491 1.7551 1.7575 1.7589 1.7684 1.7764 1.7784 1.7819 1.7886 1.7935 1.7951 1.8244 1.8603 1.8695 1.8725 1.9449 2.3528 2.4299 2.4617 2.4652 2.6008 2.9347 3.1294 3.1559 3.5669 3.5746 3.7867 3.8911 3.9115 3.9299 4.1609 4.1995 4.2607 4.2952 4.3065 4.4402 4.4442 4.5441 5.3613 5.4221 5.5045 5.5145 5.5322 5.5772 5.6690 5.9293 5.9343 6.0487 6.1799 6.4228 6.4515 6.5594 6.6920 6.7698 6.8136 6.8381 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5709 -13.4930 -7.3319 -6.9464 -6.3363 -5.8850 -5.3765 -5.3112 -4.4355 -4.0749 -3.6006 -3.5982 -3.2692 -3.0142 -2.9765 -2.9637 -2.9521 -2.8180 -2.7065 -2.6990 -2.6615 -2.6001 -2.4157 -2.4005 -2.3572 -2.2746 -2.2507 -2.2037 -2.1959 -2.0809 -2.0655 -2.0576 -2.0433 -1.9978 -1.8585 -1.8154 -1.8002 -1.7757 -1.7663 -1.7340 -1.7244 -1.7132 -1.7048 -1.6077 -1.5828 -1.5166 -1.4880 -1.4849 -1.4789 -1.4707 -1.4619 -1.4468 -1.4235 -1.3788 -1.3772 -1.3670 -1.3384 -1.3269 -1.2969 -1.2878 -1.2821 -1.2705 -1.2165 -1.2042 -1.1922 -1.1141 -1.0332 -1.0267 -0.9588 -0.9538 -0.9149 -0.9096 -0.9042 -0.9013 -0.8907 -0.8888 -0.8879 -0.8765 -0.8327 -0.7279 -0.7232 -0.6766 -0.6706 -0.6443 -0.6208 -0.6143 -0.5985 -0.5751 -0.5329 -0.5269 -0.5011 -0.5001 -0.4954 -0.4879 -0.4708 -0.4649 -0.4438 -0.4337 -0.3919 -0.3601 -0.3547 -0.2845 -0.2520 -0.2491 -0.2257 -0.2228 -0.2192 -0.2108 -0.1944 -0.1911 -0.1865 -0.1796 -0.1359 -0.1288 -0.1023 -0.0820 -0.0740 -0.0505 -0.0476 -0.0177 -0.0082 0.0078 0.0138 0.0169 0.0181 0.0217 0.0606 0.0669 0.1188 0.1307 0.1416 0.1446 0.1570 0.1670 0.1762 0.1793 0.2086 0.2131 0.2244 0.3172 0.3273 0.3467 0.3522 0.3675 0.3739 0.3809 0.3839 0.3934 0.3947 0.4159 0.4280 0.4298 0.4613 0.4655 0.5236 0.5825 0.5959 0.6026 0.6136 0.6181 0.6301 0.6344 0.6411 0.6429 0.6471 0.6521 0.6699 0.6885 0.7756 0.7869 0.7906 0.7939 0.8343 0.8380 0.8446 0.8642 0.9094 0.9153 0.9196 0.9337 0.9495 0.9655 0.9937 1.0135 1.0172 1.0334 1.0432 1.0507 1.1006 1.1163 1.1369 1.1442 1.1493 1.1617 1.1742 1.1783 1.1858 1.1978 1.2053 1.2139 1.2213 1.2443 1.2656 1.2730 1.2767 1.2830 1.2880 1.2964 1.3105 1.3651 1.3739 1.3838 1.3904 1.3997 1.4031 1.4057 1.4125 1.4385 1.4615 1.4664 1.4896 1.4921 1.4971 1.4990 1.5369 1.5610 1.5637 1.5688 1.5710 1.5770 1.5896 1.5939 1.5999 1.6101 1.6182 1.6224 1.6350 1.6513 1.6581 1.6729 1.6755 1.6824 1.6863 1.6907 1.6924 1.7133 1.7188 1.7545 1.7587 1.7631 1.7661 1.7761 1.7999 1.8577 1.8757 1.8822 1.9135 1.9243 1.9779 2.1523 2.1607 2.1998 2.2061 2.3517 2.3656 2.3923 2.4393 2.4508 2.6285 2.8388 3.3986 3.4256 3.6006 3.6083 3.6385 3.7330 3.9280 4.0803 4.6274 4.6736 4.9566 4.9600 4.9704 5.0090 5.1333 5.2759 5.3825 5.5868 5.7640 6.0508 6.2335 6.4295 6.5357 6.7608 6.8865 6.9174 6.9588 7.0702 7.2157 7.2379 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5708 -13.4929 -7.3338 -6.9437 -6.0069 -5.8634 -5.0647 -5.0020 -4.9962 -4.1785 -4.1647 -4.1313 -3.8071 -3.4948 -3.1462 -3.0821 -2.8395 -2.6681 -2.4937 -2.4430 -2.4220 -2.1995 -2.1765 -2.1748 -2.1666 -2.1151 -2.0840 -2.0621 -2.0354 -2.0308 -2.0009 -1.9836 -1.9468 -1.9088 -1.7801 -1.7742 -1.7556 -1.7498 -1.7099 -1.7087 -1.6957 -1.6382 -1.6225 -1.6168 -1.6055 -1.6002 -1.5880 -1.5707 -1.5371 -1.5332 -1.5183 -1.5125 -1.4754 -1.4690 -1.4674 -1.4612 -1.4225 -1.4000 -1.3942 -1.3691 -1.3146 -1.3133 -1.1780 -1.1746 -1.1543 -1.1439 -1.1168 -1.0544 -1.0510 -1.0147 -0.9987 -0.9968 -0.9448 -0.9283 -0.9271 -0.8968 -0.8636 -0.8589 -0.7355 -0.7260 -0.7059 -0.7048 -0.7015 -0.6990 -0.6825 -0.6351 -0.6193 -0.6078 -0.6051 -0.5972 -0.5381 -0.5247 -0.5115 -0.5108 -0.4162 -0.3829 -0.3815 -0.3261 -0.3065 -0.3000 -0.2819 -0.2513 -0.2448 -0.2328 -0.2118 -0.2102 -0.2013 -0.1900 -0.1723 -0.1471 -0.1434 -0.1402 -0.1352 -0.1326 -0.0503 -0.0430 -0.0408 -0.0239 -0.0160 0.0047 0.0105 0.0116 0.0198 0.0300 0.0413 0.0629 0.0665 0.0714 0.0855 0.0952 0.1309 0.1364 0.1414 0.1525 0.1632 0.1816 0.1949 0.1996 0.2114 0.2251 0.2762 0.3229 0.3269 0.3318 0.3520 0.3677 0.3686 0.4059 0.4198 0.4265 0.4351 0.4398 0.4401 0.4424 0.4461 0.4715 0.4765 0.5328 0.5763 0.5929 0.6377 0.6427 0.6480 0.6607 0.6652 0.6795 0.6828 0.6877 0.6957 0.6982 0.7011 0.7392 0.7651 0.7854 0.8001 0.8124 0.8532 0.8615 0.8630 0.8660 0.8722 0.9447 0.9519 0.9580 0.9637 0.9715 1.0036 1.0331 1.0394 1.0465 1.0834 1.0901 1.0938 1.1003 1.1061 1.1117 1.1157 1.1178 1.1418 1.1577 1.1631 1.2063 1.2137 1.2696 1.2703 1.2827 1.2854 1.2867 1.2961 1.3223 1.3403 1.3434 1.3458 1.3489 1.3592 1.3760 1.3863 1.3956 1.4041 1.4132 1.4511 1.4780 1.5019 1.5142 1.5305 1.5338 1.5786 1.5994 1.6015 1.6148 1.6288 1.6357 1.6392 1.6410 1.6612 1.6673 1.6687 1.6744 1.6790 1.6898 1.7008 1.7274 1.7362 1.7431 1.7495 1.7552 1.7576 1.7588 1.7684 1.7761 1.7789 1.7819 1.7890 1.7935 1.7961 1.8241 1.8606 1.8691 1.8711 1.9434 2.3532 2.4319 2.4609 2.4653 2.6011 2.9258 3.1309 3.1539 3.5703 3.5721 3.7911 3.8938 3.9121 3.9524 4.1630 4.1924 4.2680 4.2952 4.3133 4.4366 4.4449 4.5023 5.3776 5.4354 5.5012 5.5175 5.5311 5.5636 5.7258 5.9248 5.9318 6.0282 6.1582 6.4208 6.4552 6.4992 6.6995 6.7933 6.8193 6.8591 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5623 -13.4894 -7.3301 -6.9478 -6.7311 -5.9523 -5.7077 -4.4049 -3.8667 -3.8600 -3.8578 -3.8534 -3.1407 -3.0699 -3.0673 -3.0615 -2.9396 -2.6225 -2.2595 -2.2580 -2.2398 -2.2389 -2.1308 -2.0750 -2.0744 -2.0677 -2.0658 -2.0652 -2.0388 -2.0288 -2.0248 -1.9970 -1.9967 -1.9575 -1.5416 -1.5187 -1.4018 -1.3746 -1.3341 -1.3339 -1.3262 -1.3041 -1.3040 -1.2120 -1.2118 -1.2104 -1.1578 -1.0209 -1.0182 -1.0154 -1.0120 -0.9948 -0.9409 -0.9402 -0.9286 -0.8584 -0.7069 -0.7002 -0.6990 -0.6889 -0.5842 -0.5516 -0.5000 -0.4975 -0.4962 -0.4943 -0.4008 -0.4002 -0.3941 -0.3875 -0.3838 -0.3809 -0.3797 -0.3748 -0.3738 -0.3707 -0.3233 -0.3158 -0.3034 -0.2775 -0.2492 -0.2487 -0.2474 -0.2421 -0.1773 -0.1769 -0.1769 -0.1757 -0.0493 -0.0491 -0.0479 -0.0359 -0.0178 -0.0175 -0.0133 -0.0120 -0.0079 0.1553 0.1563 0.1873 0.1881 0.2444 0.2537 0.2568 0.2653 0.3203 0.3290 0.3461 0.3495 0.3720 0.3731 0.3787 0.3793 0.3872 0.4575 0.4659 0.4678 0.4731 0.4862 0.4893 0.5717 0.5871 0.5946 0.5965 0.5971 0.6006 0.6036 0.6606 0.6629 0.6738 0.6881 0.7890 0.7977 0.8025 0.8156 0.8164 0.8266 0.8299 0.8402 0.9275 0.9282 1.0187 1.0721 1.1324 1.1452 1.1478 1.1727 1.1775 1.1819 1.1883 1.1980 1.1986 1.1987 1.1996 1.2321 1.2353 1.2389 1.2611 1.2612 1.2787 1.2796 1.2883 1.3270 1.3574 1.3599 1.3617 1.3653 1.3734 1.3738 1.4034 1.4334 1.4353 1.4484 1.4741 1.4765 1.4840 1.5028 1.5056 1.5059 1.5105 1.5459 1.5596 1.5609 1.5632 1.6038 1.6048 1.6072 1.6099 1.6173 1.6374 1.6486 1.6521 1.6573 1.6901 1.7046 1.7052 1.7060 1.7242 1.7629 1.7700 1.8109 1.8155 1.8259 1.8378 1.8500 1.9067 1.9322 1.9401 1.9593 1.9675 1.9692 1.9715 1.9751 1.9762 1.9849 1.9855 2.0062 2.0509 2.0534 2.0555 2.1085 2.1421 2.1769 2.2535 2.3022 2.3042 2.3263 2.3518 2.3532 2.3536 2.3628 2.3707 2.3745 2.3796 2.3832 2.3895 2.3925 2.4060 2.4068 2.4329 2.4333 2.4847 2.5064 2.5089 2.5110 2.5138 2.5155 2.5300 2.5979 2.6270 2.6373 2.6384 2.6567 2.6581 2.6650 2.6665 2.6667 2.6767 2.8041 2.8357 2.8454 2.8775 2.9470 2.9753 3.0463 3.0596 3.0633 3.0943 3.3029 3.5173 3.5310 3.5346 3.5972 3.7569 3.7620 3.7634 3.7774 4.0389 4.0474 4.0569 4.2046 4.3217 5.1652 5.1830 5.2469 5.4265 5.4680 5.4968 5.7336 6.0937 6.5229 6.5490 6.7903 6.8122 6.8493 6.9359 7.0465 7.0685 7.0686 7.1093 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5623 -13.4894 -7.3322 -6.9383 -6.3864 -5.9069 -5.4182 -5.3509 -4.4627 -4.0961 -3.5965 -3.5905 -3.2427 -2.9670 -2.8927 -2.8845 -2.8835 -2.7185 -2.5774 -2.4899 -2.4892 -2.4365 -2.0970 -2.0906 -2.0670 -2.0490 -2.0126 -1.9197 -1.8831 -1.8346 -1.8210 -1.8100 -1.6718 -1.6514 -1.4986 -1.3859 -1.3723 -1.3689 -1.3589 -1.3394 -1.2617 -1.2244 -1.2185 -1.2179 -1.2029 -1.1926 -1.1454 -1.0244 -1.0121 -0.9655 -0.9585 -0.9456 -0.9227 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1.7270 1.7530 1.7764 1.8036 1.8077 1.8388 1.8497 1.8509 1.8607 1.8869 1.9090 1.9104 1.9228 1.9498 1.9521 1.9759 1.9772 1.9980 2.0184 2.0251 2.0403 2.0423 2.0476 2.0547 2.0593 2.0625 2.0724 2.0995 2.1447 2.1470 2.1923 2.1943 2.2030 2.2060 2.2171 2.2384 2.2443 2.2497 2.2551 2.2677 2.2717 2.2758 2.2880 2.2944 2.3066 2.3268 2.3589 2.3665 2.3758 2.3975 2.4106 2.4223 2.4233 2.4326 2.4353 2.4416 2.4520 2.4776 2.4797 2.5135 2.5192 2.5230 2.5408 2.5944 2.6402 2.6635 2.6685 2.7099 2.7627 2.7674 2.7809 2.7925 2.7978 2.8937 2.9058 2.9086 2.9639 3.0042 3.1332 3.3026 3.6572 3.7236 3.8122 3.9821 3.9902 4.0149 4.2158 4.4506 4.8247 4.9217 5.0729 5.2074 5.2901 5.3034 5.3839 5.4530 5.5559 5.7470 5.9256 6.1661 6.3261 6.4553 6.7375 6.8628 6.9090 7.0043 7.0496 7.1335 7.3580 7.4158 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5622 -13.4904 -7.3322 -6.9377 -6.0508 -5.8679 -5.1035 -5.0400 -5.0360 -4.1952 -4.1858 -4.1407 -3.8158 -3.4412 -3.1028 -3.0342 -2.6907 -2.5162 -2.3629 -2.2739 -2.2544 -1.8672 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1.1047 1.1069 1.1277 1.2179 1.2272 1.2626 1.2668 1.2860 1.2893 1.3055 1.3109 1.3122 1.3204 1.3341 1.3589 1.3603 1.4121 1.4189 1.4347 1.4368 1.4464 1.4753 1.5033 1.5059 1.5080 1.5134 1.5676 1.5750 1.5769 1.5852 1.5962 1.6062 1.6782 1.7156 1.7185 1.7232 1.7251 1.7405 1.7632 1.7683 1.7723 1.7835 1.7911 1.7954 1.8159 1.8189 1.8621 1.8887 1.9047 1.9091 1.9402 1.9437 1.9502 1.9836 2.0010 2.0050 2.0072 2.0158 2.0197 2.0411 2.0463 2.0544 2.0648 2.0867 2.0898 2.1125 2.1492 2.1534 2.1699 2.2246 2.2374 2.2555 2.2821 2.3025 2.3284 2.3332 2.3438 2.3524 2.3581 2.3669 2.3817 2.3842 2.3851 2.3909 2.4012 2.4229 2.4684 2.4756 2.4816 2.4915 2.5018 2.5094 2.5114 2.5201 2.5286 2.5303 2.5443 2.5514 2.5640 2.5684 2.5917 2.5949 2.6373 2.6463 2.6632 2.8734 2.8897 3.0018 3.0026 3.0268 3.3087 3.5712 3.5978 4.0194 4.0317 4.0791 4.2114 4.2881 4.3052 4.4663 4.5109 4.5268 4.5389 4.5468 4.7003 4.7115 4.7589 5.4757 5.5618 5.7051 5.7472 5.7667 5.7746 5.8633 6.1288 6.1999 6.2045 6.2780 6.5821 6.6508 6.6788 6.7437 6.8221 6.9963 7.0193 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5622 -13.4905 -7.3300 -6.9408 -6.3853 -5.8878 -5.4212 -5.3552 -4.4689 -4.1010 -3.5923 -3.5907 -3.2602 -2.9412 -2.8938 -2.8845 -2.8826 -2.7324 -2.5715 -2.4894 -2.4885 -2.4291 -2.0969 -2.0905 -2.0665 -2.0504 -2.0247 -1.9180 -1.8827 -1.8360 -1.8170 -1.8069 -1.6717 -1.6526 -1.4953 -1.3861 -1.3766 -1.3692 -1.3584 -1.3435 -1.2617 -1.2245 -1.2200 -1.2186 -1.2013 -1.1932 -1.1458 -1.0243 -1.0133 -0.9665 -0.9592 -0.9438 -0.9236 -0.9208 -0.9182 -0.9122 -0.9044 -0.8544 -0.8525 -0.8308 -0.8191 -0.8149 -0.7491 -0.6448 -0.6217 -0.5821 -0.5229 -0.5009 -0.4947 -0.4824 -0.4674 -0.4298 -0.4274 -0.4043 -0.3887 -0.3803 -0.3762 -0.3720 -0.3408 -0.2692 -0.1577 -0.1366 -0.1344 -0.1095 -0.1005 -0.0980 -0.0784 -0.0612 -0.0204 -0.0135 -0.0101 0.0106 0.0277 0.0288 0.0341 0.0380 0.1228 0.1251 0.1521 0.1761 0.2846 0.2946 0.3073 0.3120 0.3152 0.3207 0.3417 0.3465 0.3689 0.3703 0.3773 0.3796 0.4241 0.4426 0.4637 0.4891 0.4919 0.4936 0.5409 0.5494 0.5822 0.5845 0.5897 0.5938 0.6267 0.6412 0.6516 0.6631 0.6679 0.6891 0.7666 0.7893 0.7926 0.8125 0.8225 0.8266 0.8349 0.8676 0.9334 0.9357 0.9381 0.9686 0.9832 0.9933 0.9953 1.0056 1.0279 1.0304 1.0397 1.0411 1.0561 1.0770 1.0959 1.1079 1.1160 1.1828 1.1944 1.2050 1.2072 1.2125 1.2273 1.2571 1.2584 1.2606 1.2763 1.2833 1.3525 1.3556 1.3612 1.3858 1.3978 1.4046 1.4206 1.4317 1.4576 1.4711 1.5005 1.5400 1.5547 1.5590 1.5663 1.5757 1.6005 1.6397 1.6564 1.6571 1.6744 1.6832 1.6937 1.7206 1.7269 1.7537 1.7772 1.8038 1.8075 1.8313 1.8491 1.8511 1.8616 1.8857 1.9092 1.9099 1.9240 1.9484 1.9521 1.9747 1.9767 1.9954 2.0182 2.0241 2.0402 2.0420 2.0443 2.0536 2.0600 2.0634 2.0761 2.1004 2.1393 2.1534 2.1927 2.1961 2.2028 2.2065 2.2171 2.2375 2.2432 2.2489 2.2568 2.2639 2.2748 2.2799 2.2846 2.2938 2.3065 2.3271 2.3586 2.3659 2.3714 2.3981 2.4112 2.4219 2.4233 2.4319 2.4357 2.4415 2.4520 2.4776 2.4814 2.5137 2.5198 2.5243 2.5404 2.5926 2.6415 2.6637 2.6689 2.7098 2.7616 2.7684 2.7810 2.7933 2.7965 2.8886 2.9050 2.9114 2.9614 3.0103 3.1278 3.3044 3.6683 3.7109 3.8113 3.9604 3.9853 4.0176 4.2032 4.4502 4.8422 4.9030 5.0686 5.2071 5.2857 5.2987 5.3129 5.4859 5.5632 5.7355 5.9265 6.1676 6.3063 6.4297 6.7267 6.8813 6.8926 6.9887 7.0757 7.2129 7.3432 7.4067 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5622 -13.4904 -7.3320 -6.9377 -6.0497 -5.8694 -5.1056 -5.0403 -5.0341 -4.1953 -4.1819 -4.1416 -3.8190 -3.4442 -3.0937 -3.0315 -2.7071 -2.5130 -2.3596 -2.2733 -2.2520 -1.8654 -1.8589 -1.8555 -1.8475 -1.8317 -1.7928 -1.7746 -1.7643 -1.7407 -1.7282 -1.6898 -1.6434 -1.6138 -1.3700 -1.3677 -1.3572 -1.3439 -1.3266 -1.3221 -1.2507 -1.2354 -1.2052 -1.1775 -1.1719 -1.1517 -1.1456 -1.1201 -1.1105 -1.1069 -1.0983 -1.0651 -0.9896 -0.9883 -0.9673 -0.9454 -0.9239 -0.9164 -0.9103 -0.8366 -0.7893 -0.7872 -0.7835 -0.7398 -0.7369 -0.7067 -0.6490 -0.6009 -0.5961 -0.5890 -0.4806 -0.4694 -0.4489 -0.4280 -0.4230 -0.3832 -0.3779 -0.3764 -0.3207 -0.2987 -0.2751 -0.2269 -0.2253 -0.2196 -0.1760 -0.1502 -0.0761 -0.0714 -0.0246 -0.0223 0.0127 0.0145 0.0658 0.0662 0.1375 0.1784 0.2055 0.2104 0.2199 0.2331 0.2470 0.2528 0.2697 0.2738 0.2988 0.3481 0.3649 0.3671 0.3706 0.3898 0.3912 0.3975 0.3994 0.4088 0.4469 0.4558 0.5075 0.5852 0.5934 0.5973 0.6082 0.6242 0.6501 0.6592 0.6625 0.6805 0.6821 0.6851 0.7087 0.7119 0.7715 0.7763 0.7990 0.8068 0.8140 0.8286 0.8357 0.8379 0.8408 0.8615 0.8712 0.9304 0.9610 0.9661 0.9730 0.9798 0.9858 1.0011 1.0091 1.0119 1.0191 1.0452 1.0569 1.0633 1.1001 1.1047 1.1075 1.1280 1.2144 1.2292 1.2612 1.2651 1.2857 1.2932 1.3061 1.3111 1.3132 1.3189 1.3343 1.3589 1.3604 1.4113 1.4143 1.4353 1.4365 1.4467 1.4767 1.5034 1.5074 1.5082 1.5118 1.5681 1.5751 1.5772 1.5822 1.5959 1.6036 1.6723 1.7164 1.7195 1.7215 1.7262 1.7378 1.7641 1.7692 1.7723 1.7864 1.7903 1.7963 1.8154 1.8205 1.8635 1.8888 1.9046 1.9100 1.9430 1.9496 1.9517 1.9827 2.0008 2.0032 2.0074 2.0151 2.0184 2.0313 2.0525 2.0546 2.0649 2.0821 2.0909 2.1123 2.1493 2.1546 2.1695 2.2263 2.2381 2.2555 2.2807 2.3029 2.3280 2.3347 2.3444 2.3544 2.3574 2.3667 2.3817 2.3839 2.3855 2.3894 2.4011 2.4227 2.4679 2.4746 2.4826 2.4916 2.5016 2.5096 2.5116 2.5201 2.5285 2.5313 2.5437 2.5521 2.5638 2.5690 2.5877 2.5948 2.6377 2.6463 2.6613 2.8744 2.8940 3.0008 3.0022 3.0246 3.3027 3.5726 3.5960 4.0219 4.0300 4.0831 4.2337 4.2915 4.3057 4.4728 4.5162 4.5194 4.5416 4.5437 4.6891 4.7107 4.7335 5.4789 5.5716 5.7275 5.7515 5.7652 5.7780 5.8927 6.1097 6.1974 6.2047 6.2625 6.5219 6.6494 6.6634 6.7493 6.8468 7.0083 7.0234 the Fermi energy is 2.3168 ev ! total energy = -4875.93658999 Ry Harris-Foulkes estimate = -4875.93658999 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70830.20571464 Ry hartree contribution = 35951.98634238 Ry xc contribution = -2022.13295542 Ry ewald contribution = 32026.73745090 Ry Dispersion Correction = -2.26032954 Ry smearing contrib. (-TS) = -0.06138367 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell convergence has been achieved in 59 iterations negative rho (up, down): 6.245E-04 4.929E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000053 0.00034396 0.00784883 atom 2 type 1 force = -0.00037436 0.00000588 0.00784622 atom 3 type 1 force = -0.00009560 0.00006191 0.00606116 atom 4 type 1 force = -0.00003075 0.00000265 0.00721907 atom 5 type 1 force = -0.00121221 0.00073673 -0.01466533 atom 6 type 1 force = -0.00116704 0.00084811 -0.01483701 atom 7 type 1 force = 0.00029877 0.00019679 -0.00124160 atom 8 type 1 force = 0.00025954 -0.00026528 -0.00016856 atom 9 type 1 force = 0.00004608 0.00051934 0.00204475 atom 10 type 1 force = 0.00011679 -0.00047921 0.00109133 atom 11 type 1 force = -0.00008713 -0.00049508 0.00102893 atom 12 type 1 force = 0.00093993 -0.00061574 0.00106336 atom 13 type 1 force = -0.00002658 -0.00036577 0.00783701 atom 14 type 1 force = 0.00026044 0.00002864 0.00784883 atom 15 type 1 force = -0.00011568 -0.00003250 0.00615426 atom 16 type 1 force = -0.00003917 0.00007074 0.00621386 atom 17 type 1 force = -0.00124950 0.00049519 -0.01462256 atom 18 type 1 force = -0.00157555 0.00079168 -0.01393559 atom 19 type 1 force = 0.00080267 -0.00107929 -0.00060630 atom 20 type 1 force = 0.00079064 0.00009640 0.00005459 atom 21 type 1 force = -0.00017102 0.00106820 0.00026098 atom 22 type 1 force = 0.00131898 -0.00034989 -0.00001709 atom 23 type 1 force = 0.00053184 0.00006998 0.00093909 atom 24 type 1 force = 0.00152437 0.00082297 -0.00045591 atom 25 type 1 force = -0.00001670 -0.00026461 0.00788299 atom 26 type 1 force = 0.00035164 0.00002113 0.00782086 atom 27 type 1 force = 0.00000207 0.00006544 0.00619919 atom 28 type 1 force = -0.00001027 0.00001938 0.00625076 atom 29 type 1 force = -0.00092248 0.00093220 -0.01401757 atom 30 type 1 force = -0.00050617 0.00045669 -0.01452125 atom 31 type 1 force = 0.00022045 0.00058956 -0.00015257 atom 32 type 1 force = -0.00063274 -0.00089141 -0.00170418 atom 33 type 1 force = -0.00003638 -0.00028277 0.00102904 atom 34 type 1 force = -0.00083060 0.00007910 0.00023539 atom 35 type 1 force = 0.00041288 0.00019415 -0.00100989 atom 36 type 1 force = -0.00022734 -0.00052129 -0.00143320 atom 37 type 1 force = -0.00001676 0.00027782 0.00782755 atom 38 type 1 force = -0.00030043 0.00002710 0.00784851 atom 39 type 1 force = -0.00000541 -0.00001965 0.00618546 atom 40 type 1 force = -0.00005737 0.00006254 0.00635309 atom 41 type 1 force = -0.00110152 0.00076926 -0.01388029 atom 42 type 1 force = -0.00097408 0.00056590 -0.01404693 atom 43 type 1 force = 0.00013742 -0.00024002 -0.00073926 atom 44 type 1 force = 0.00022810 -0.00064047 -0.00173722 atom 45 type 1 force = 0.00136115 -0.00096430 -0.00205218 atom 46 type 1 force = 0.00149964 -0.00104336 -0.00130914 atom 47 type 1 force = -0.00079964 0.00082638 0.00087263 atom 48 type 1 force = 0.00051468 -0.00056402 -0.00077647 atom 49 type 2 force = -0.00011900 -0.00155074 0.00232294 atom 50 type 2 force = -0.00183692 -0.00415902 0.00167356 atom 51 type 3 force = 0.00017264 0.00080701 0.00006525 atom 52 type 3 force = 0.00125624 0.00071189 0.00175601 atom 53 type 3 force = 0.00044093 0.00078245 -0.00061407 atom 54 type 3 force = 0.00104999 0.00147729 0.00070868 Total force = 0.009658 Total SCF correction = 0.000022 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.245E-04 4.929E-04 total stress (Ry/bohr**3) (kbar) P= -27.19 -0.00024595 -0.00000020 0.00000693 -36.18 -0.03 1.02 -0.00000020 -0.00024809 -0.00000487 -0.03 -36.49 -0.72 0.00000693 -0.00000487 -0.00006053 1.02 -0.72 -8.90 number of scf cycles = 81 number of bfgs steps = 80 energy old = -4875.9364441227 Ry energy new = -4875.9365899861 Ry CASE: energy _new < energy _old new trust radius = 0.0379389972 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.755241818 3.524264528 5.206598372 Ni 3.512245253 1.765287267 5.207295695 Ni 3.507687508 3.514074826 6.917135931 Ni 1.760380283 1.771636347 6.922529970 Ni 1.731994305 3.554197916 8.583410353 Ni 3.505959917 1.782914384 8.671223430 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.753692172 7.045780638 5.208937602 Ni 3.509105087 5.281763101 5.204012266 Ni 3.504432052 7.049977804 6.925922088 Ni 1.748290993 5.288834569 6.906783457 Ni 1.722219601 7.033245289 8.576898536 Ni 3.497735336 5.286845271 8.602171753 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.268046566 3.521504879 5.208566133 Ni 7.029689564 1.769316951 5.206243418 Ni 7.023266946 3.526000530 6.908173277 Ni 5.254115552 1.770714548 6.920741185 Ni 5.274742747 3.541226818 8.589407632 Ni 7.017180358 1.775522578 8.594120800 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.268260573 7.042200368 5.207414071 Ni 7.024962401 5.285598969 5.209133932 Ni 7.018848238 7.051897121 6.909852397 Ni 5.252709139 5.285598023 6.914081316 Ni 5.282180192 7.025916702 8.577936045 Ni 7.016412950 5.289043340 8.596135269 N 3.499722099 1.572266341 10.652433508 N 2.318656448 2.088778918 11.336406598 H 4.322272999 2.049046991 11.034342813 H 3.620714487 0.555721800 10.785783254 H 2.170735212 1.530041315 12.186626900 H 1.537358772 1.874124430 10.693791221 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001037 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001037 negative rho (up, down): 6.363E-04 4.964E-04 total cpu time spent up to now is 15909.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.689E-04 5.145E-04 total cpu time spent up to now is 15931.6 secs total energy = -4875.93621976 Ry Harris-Foulkes estimate = -4875.93676556 Ry estimated scf accuracy < 0.00176384 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 6.0 negative rho (up, down): 6.655E-04 5.197E-04 total cpu time spent up to now is 15944.2 secs total energy = -4875.92937750 Ry Harris-Foulkes estimate = -4875.94350712 Ry estimated scf accuracy < 1.28528331 Ry total magnetization = 29.79 Bohr mag/cell absolute magnetization = 34.61 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 8.1 negative rho (up, down): 6.664E-04 5.191E-04 total cpu time spent up to now is 15958.7 secs total energy = -4875.93516771 Ry Harris-Foulkes estimate = -4875.93818708 Ry estimated scf accuracy < 0.25415726 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.70 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 1.5 negative rho (up, down): 6.685E-04 5.193E-04 total cpu time spent up to now is 15966.1 secs total energy = -4875.93659961 Ry Harris-Foulkes estimate = -4875.93681534 Ry estimated scf accuracy < 0.00583831 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 1.0 negative rho (up, down): 6.598E-04 5.116E-04 total cpu time spent up to now is 15973.1 secs total energy = -4875.93670111 Ry Harris-Foulkes estimate = -4875.93672588 Ry estimated scf accuracy < 0.00030486 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 1.0 negative rho (up, down): 6.392E-04 4.974E-04 total cpu time spent up to now is 15980.4 secs total energy = -4875.93668973 Ry Harris-Foulkes estimate = -4875.93674456 Ry estimated scf accuracy < 0.00086251 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 2.0 negative rho (up, down): 6.357E-04 4.953E-04 total cpu time spent up to now is 15988.2 secs total energy = -4875.93670901 Ry Harris-Foulkes estimate = -4875.93673052 Ry estimated scf accuracy < 0.00030998 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 1.0 negative rho (up, down): 6.323E-04 4.940E-04 total cpu time spent up to now is 15995.3 secs total energy = -4875.93671947 Ry Harris-Foulkes estimate = -4875.93672608 Ry estimated scf accuracy < 0.00011053 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 1.0 negative rho (up, down): 6.295E-04 4.936E-04 total cpu time spent up to now is 16002.4 secs total energy = -4875.93672148 Ry Harris-Foulkes estimate = -4875.93672880 Ry estimated scf accuracy < 0.00013448 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 1.0 negative rho (up, down): 6.286E-04 4.931E-04 total cpu time spent up to now is 16009.5 secs total energy = -4875.93672456 Ry Harris-Foulkes estimate = -4875.93672761 Ry estimated scf accuracy < 0.00004809 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.73E-09, avg # of iterations = 1.0 negative rho (up, down): 6.275E-04 4.930E-04 total cpu time spent up to now is 16016.5 secs total energy = -4875.93672615 Ry Harris-Foulkes estimate = -4875.93672717 Ry estimated scf accuracy < 0.00001604 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 1.9 negative rho (up, down): 6.271E-04 4.928E-04 total cpu time spent up to now is 16024.3 secs total energy = -4875.93672411 Ry Harris-Foulkes estimate = -4875.93672934 Ry estimated scf accuracy < 0.00026078 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.929E-04 total cpu time spent up to now is 16031.4 secs total energy = -4875.93672467 Ry Harris-Foulkes estimate = -4875.93672951 Ry estimated scf accuracy < 0.00045130 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.261E-04 4.929E-04 total cpu time spent up to now is 16038.7 secs total energy = -4875.93672565 Ry Harris-Foulkes estimate = -4875.93672904 Ry estimated scf accuracy < 0.00018134 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.256E-04 4.930E-04 total cpu time spent up to now is 16045.8 secs total energy = -4875.93672741 Ry Harris-Foulkes estimate = -4875.93672779 Ry estimated scf accuracy < 0.00000862 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.932E-04 total cpu time spent up to now is 16053.0 secs total energy = -4875.93672756 Ry Harris-Foulkes estimate = -4875.93672793 Ry estimated scf accuracy < 0.00000718 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 1.0 negative rho (up, down): 6.250E-04 4.933E-04 total cpu time spent up to now is 16060.1 secs total energy = -4875.93672760 Ry Harris-Foulkes estimate = -4875.93672792 Ry estimated scf accuracy < 0.00000557 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.933E-04 total cpu time spent up to now is 16067.3 secs total energy = -4875.93672774 Ry Harris-Foulkes estimate = -4875.93672782 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.3 negative rho (up, down): 6.247E-04 4.935E-04 total cpu time spent up to now is 16074.9 secs total energy = -4875.93672771 Ry Harris-Foulkes estimate = -4875.93672786 Ry estimated scf accuracy < 0.00000271 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.0 negative rho (up, down): 6.246E-04 4.935E-04 total cpu time spent up to now is 16082.7 secs total energy = -4875.93672776 Ry Harris-Foulkes estimate = -4875.93672784 Ry estimated scf accuracy < 0.00000128 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.935E-04 total cpu time spent up to now is 16089.9 secs total energy = -4875.93672779 Ry Harris-Foulkes estimate = -4875.93672781 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.935E-04 total cpu time spent up to now is 16097.0 secs total energy = -4875.93672777 Ry Harris-Foulkes estimate = -4875.93672782 Ry estimated scf accuracy < 0.00000057 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.4 negative rho (up, down): 6.246E-04 4.935E-04 total cpu time spent up to now is 16105.0 secs total energy = -4875.93672771 Ry Harris-Foulkes estimate = -4875.93672788 Ry estimated scf accuracy < 0.00001616 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.935E-04 total cpu time spent up to now is 16112.1 secs total energy = -4875.93672779 Ry Harris-Foulkes estimate = -4875.93672781 Ry estimated scf accuracy < 0.00000088 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.935E-04 total cpu time spent up to now is 16119.2 secs total energy = -4875.93672779 Ry Harris-Foulkes estimate = -4875.93672781 Ry estimated scf accuracy < 0.00000115 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16126.3 secs total energy = -4875.93672779 Ry Harris-Foulkes estimate = -4875.93672781 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16133.5 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672781 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16140.6 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672781 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16147.6 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.12E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16154.7 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.12E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16161.9 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.12E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16169.1 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16176.2 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16183.3 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16190.4 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16197.6 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16204.7 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16211.8 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16218.9 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16225.9 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16233.0 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16240.2 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16247.3 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16254.4 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16261.6 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16268.7 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 5.9E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16275.8 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 4.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.933E-04 total cpu time spent up to now is 16282.9 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 3.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16289.9 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 8.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16297.0 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.77E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16304.1 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.21E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16311.2 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16318.3 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 9.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16325.4 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16332.5 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16339.7 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.83E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16346.8 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 5.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16353.8 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 5.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16360.9 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16367.9 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 4.5E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16375.0 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 3.5E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16382.1 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 7.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16389.4 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16396.5 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16403.6 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16410.7 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 8.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16417.7 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 2.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16424.8 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 2.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16432.0 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 3.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 total cpu time spent up to now is 16439.2 secs total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 1.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.933E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 2 charge: 7.6777 magn: 0.7319 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6632 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6662 constr: 0.0000 atom: 5 charge: 7.6875 magn: 0.6275 constr: 0.0000 atom: 6 charge: 7.6874 magn: 0.6319 constr: 0.0000 atom: 7 charge: 7.6939 magn: 0.6200 constr: 0.0000 atom: 8 charge: 7.6935 magn: 0.6326 constr: 0.0000 atom: 9 charge: 7.6883 magn: 0.6424 constr: 0.0000 atom: 10 charge: 7.6869 magn: 0.6467 constr: 0.0000 atom: 11 charge: 7.6831 magn: 0.7157 constr: 0.0000 atom: 12 charge: 7.6617 magn: 0.5851 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7318 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6627 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6552 constr: 0.0000 atom: 17 charge: 7.6873 magn: 0.6290 constr: 0.0000 atom: 18 charge: 7.6874 magn: 0.6183 constr: 0.0000 atom: 19 charge: 7.6933 magn: 0.6200 constr: 0.0000 atom: 20 charge: 7.6932 magn: 0.6340 constr: 0.0000 atom: 21 charge: 7.6874 magn: 0.6542 constr: 0.0000 atom: 22 charge: 7.6898 magn: 0.6469 constr: 0.0000 atom: 23 charge: 7.6725 magn: 0.7030 constr: 0.0000 atom: 24 charge: 7.6761 magn: 0.7029 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7330 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7315 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6628 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6565 constr: 0.0000 atom: 29 charge: 7.6873 magn: 0.6191 constr: 0.0000 atom: 30 charge: 7.6873 magn: 0.6328 constr: 0.0000 atom: 31 charge: 7.6940 magn: 0.6192 constr: 0.0000 atom: 32 charge: 7.6933 magn: 0.6363 constr: 0.0000 atom: 33 charge: 7.6909 magn: 0.6471 constr: 0.0000 atom: 34 charge: 7.6902 magn: 0.6449 constr: 0.0000 atom: 35 charge: 7.6782 magn: 0.7098 constr: 0.0000 atom: 36 charge: 7.6761 magn: 0.6863 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7337 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7324 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6621 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6540 constr: 0.0000 atom: 41 charge: 7.6873 magn: 0.6205 constr: 0.0000 atom: 42 charge: 7.6873 magn: 0.6201 constr: 0.0000 atom: 43 charge: 7.6935 magn: 0.6186 constr: 0.0000 atom: 44 charge: 7.6925 magn: 0.6344 constr: 0.0000 atom: 45 charge: 7.6910 magn: 0.6487 constr: 0.0000 atom: 46 charge: 7.6909 magn: 0.6484 constr: 0.0000 atom: 47 charge: 7.6807 magn: 0.7067 constr: 0.0000 atom: 48 charge: 7.6815 magn: 0.7191 constr: 0.0000 atom: 49 charge: 0.8935 magn: 0.0036 constr: 0.0000 atom: 50 charge: 0.4919 magn: -0.0002 constr: 0.0000 atom: 51 charge: 0.1842 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5390 magn: 0.0008 constr: 0.0000 atom: 53 charge: 0.0876 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.3092 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 16446.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5731 -13.5004 -7.3267 -6.9545 -6.6815 -5.9392 -5.6720 -4.3734 -3.8592 -3.8491 -3.8476 -3.8425 -3.1767 -3.0903 -3.0895 -3.0823 -2.9908 -2.7385 -2.5954 -2.5891 -2.5827 -2.5821 -2.4088 -2.3780 -2.3756 -2.3230 -2.3226 -2.3066 -2.2667 -2.2663 -2.1814 -2.1800 -2.1777 -2.1044 -1.9287 -1.9164 -1.9151 -1.8785 -1.8783 -1.7043 -1.6443 -1.6400 -1.6398 -1.5765 -1.5280 -1.5275 -1.5251 -1.5061 -1.5059 -1.4919 -1.3852 -1.3842 -1.3771 -1.3743 -1.3610 -1.3476 -1.1796 -1.0897 -1.0886 -1.0852 -1.0836 -1.0814 -1.0808 -1.0749 -1.0708 -0.9437 -0.9404 -0.9389 -0.9362 -0.9337 -0.9335 -0.9210 -0.9208 -0.9161 -0.9066 -0.8615 -0.8590 -0.8552 -0.8506 -0.8323 -0.8307 -0.8279 -0.8111 -0.7304 -0.7303 -0.7290 -0.7262 -0.6588 -0.6370 -0.5568 -0.5560 -0.5539 -0.5320 -0.4990 -0.4970 -0.4932 -0.4842 -0.3662 -0.3630 -0.3613 -0.3554 -0.3227 -0.3057 -0.3040 -0.2888 -0.2793 -0.2154 -0.2095 -0.2040 -0.2029 -0.1975 -0.1954 -0.1906 -0.1876 -0.1418 -0.1350 -0.1318 -0.1256 -0.0981 -0.0869 -0.0791 -0.0750 -0.0723 0.0170 0.0191 0.0276 0.0307 0.0362 0.0410 0.0614 0.0764 0.1764 0.1772 0.1809 0.2021 0.2166 0.2171 0.3704 0.3775 0.3802 0.4029 0.4174 0.4580 0.4811 0.4817 0.4817 0.4819 0.4933 0.4996 0.5370 0.5398 0.5447 0.5553 0.5632 0.5725 0.5727 0.5886 0.5903 0.6509 0.6519 0.6734 0.6993 0.7017 0.7063 0.7382 0.7582 0.7585 0.7603 0.7727 0.7906 0.7960 0.7966 0.7970 0.8074 0.8280 0.8308 0.8612 0.8629 0.8721 0.8892 0.8911 0.8921 0.8992 0.9013 0.9550 0.9708 0.9727 0.9749 0.9910 1.0005 1.0020 1.0107 1.0274 1.0538 1.0543 1.0564 1.0632 1.1195 1.1515 1.1649 1.1723 1.2031 1.2073 1.2251 1.2263 1.2299 1.2307 1.2337 1.2367 1.2390 1.2429 1.3331 1.3849 1.3905 1.3956 1.4084 1.4247 1.4268 1.4285 1.4584 1.4913 1.5028 1.5399 1.5417 1.5685 1.5754 1.5769 1.5774 1.5877 1.5933 1.5945 1.6306 1.6309 1.6519 1.6621 1.6644 1.7221 1.7261 1.7299 1.7420 1.7436 1.7473 1.7520 1.7562 1.7605 1.7622 1.7791 1.8540 1.8550 1.8565 1.8581 1.8711 1.8724 1.8759 1.8763 1.9002 1.9012 1.9667 2.1369 2.1393 2.4737 2.4828 2.4862 2.5221 2.5293 2.5385 2.5478 2.6564 3.1049 3.1161 3.1167 3.1292 3.2113 3.2589 3.2723 3.2909 3.2943 3.6051 3.6147 3.6236 3.8409 4.2928 5.1367 5.1520 5.1721 5.1995 5.2410 5.2740 5.5154 6.1015 6.4166 6.5584 6.7040 6.7251 6.7459 6.8356 6.8691 6.8692 6.9097 7.0609 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5731 -13.5004 -7.3289 -6.9472 -6.3358 -5.9034 -5.3736 -5.3059 -4.4296 -4.0709 -3.6031 -3.5962 -3.2526 -3.0374 -2.9740 -2.9637 -2.9523 -2.8095 -2.7071 -2.6988 -2.6591 -2.6128 -2.4155 -2.3991 -2.3596 -2.2751 -2.2423 -2.2008 -2.1927 -2.0817 -2.0648 -2.0575 -2.0422 -2.0048 -1.8624 -1.8139 -1.7985 -1.7747 -1.7650 -1.7343 -1.7194 -1.7119 -1.7028 -1.6087 -1.5795 -1.5159 -1.4871 -1.4829 -1.4785 -1.4717 -1.4649 -1.4454 -1.4237 -1.3790 -1.3772 -1.3655 -1.3365 -1.3268 -1.2983 -1.2855 -1.2829 -1.2711 -1.2153 -1.2044 -1.1923 -1.1147 -1.0333 -1.0271 -0.9582 -0.9529 -0.9149 -0.9081 -0.9040 -0.9004 -0.8924 -0.8897 -0.8868 -0.8765 -0.8330 -0.7265 -0.7218 -0.6771 -0.6726 -0.6456 -0.6221 -0.6200 -0.5990 -0.5815 -0.5361 -0.5223 -0.5017 -0.5007 -0.4984 -0.4879 -0.4721 -0.4619 -0.4445 -0.4319 -0.3920 -0.3610 -0.3548 -0.2848 -0.2505 -0.2476 -0.2248 -0.2235 -0.2164 -0.2098 -0.1966 -0.1931 -0.1863 -0.1768 -0.1363 -0.1278 -0.1059 -0.0818 -0.0752 -0.0509 -0.0479 -0.0206 -0.0063 0.0067 0.0117 0.0155 0.0177 0.0231 0.0575 0.0705 0.1195 0.1300 0.1430 0.1440 0.1527 0.1652 0.1752 0.1782 0.2075 0.2096 0.2235 0.3169 0.3273 0.3452 0.3526 0.3667 0.3728 0.3820 0.3844 0.3925 0.3928 0.4166 0.4251 0.4301 0.4587 0.4609 0.5242 0.5822 0.5865 0.6012 0.6123 0.6180 0.6299 0.6318 0.6401 0.6417 0.6464 0.6541 0.6680 0.6917 0.7749 0.7860 0.7916 0.7932 0.8351 0.8381 0.8467 0.8538 0.9100 0.9143 0.9155 0.9325 0.9476 0.9648 0.9924 1.0096 1.0139 1.0367 1.0400 1.0499 1.1003 1.1154 1.1368 1.1429 1.1480 1.1612 1.1736 1.1742 1.1832 1.1973 1.2042 1.2133 1.2270 1.2426 1.2653 1.2716 1.2757 1.2836 1.2871 1.2955 1.3091 1.3652 1.3733 1.3854 1.3889 1.3987 1.4016 1.4049 1.4119 1.4405 1.4589 1.4599 1.4882 1.4906 1.4957 1.4972 1.5362 1.5588 1.5621 1.5678 1.5691 1.5753 1.5888 1.5945 1.5974 1.6082 1.6165 1.6200 1.6346 1.6512 1.6558 1.6729 1.6754 1.6821 1.6851 1.6892 1.6918 1.7155 1.7177 1.7524 1.7575 1.7615 1.7642 1.7739 1.7971 1.8569 1.8738 1.8801 1.9123 1.9200 1.9762 2.1519 2.1573 2.1981 2.2055 2.3546 2.3583 2.4008 2.4370 2.4424 2.6312 2.8352 3.3836 3.4391 3.5913 3.6210 3.6414 3.7449 3.9365 4.0803 4.6083 4.6906 4.9523 4.9608 4.9743 5.0140 5.2034 5.2466 5.3842 5.5920 5.7468 6.0508 6.2777 6.4452 6.5429 6.7789 6.8492 6.9085 6.9643 7.0384 7.2015 7.2355 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5729 -13.5014 -7.3288 -6.9468 -6.0068 -5.8621 -5.0628 -4.9998 -4.9966 -4.1789 -4.1681 -4.1287 -3.8047 -3.4920 -3.1560 -3.0848 -2.8267 -2.6722 -2.4950 -2.4416 -2.4231 -2.1978 -2.1749 -2.1729 -2.1651 -2.1167 -2.0853 -2.0593 -2.0346 -2.0297 -2.0008 -1.9843 -1.9475 -1.9097 -1.7790 -1.7735 -1.7541 -1.7488 -1.7095 -1.7087 -1.6940 -1.6336 -1.6231 -1.6199 -1.6053 -1.5999 -1.5851 -1.5701 -1.5381 -1.5347 -1.5192 -1.5097 -1.4755 -1.4699 -1.4680 -1.4618 -1.4232 -1.3987 -1.3923 -1.3695 -1.3149 -1.3124 -1.1787 -1.1742 -1.1528 -1.1453 -1.1177 -1.0556 -1.0512 -1.0142 -0.9986 -0.9962 -0.9497 -0.9310 -0.9264 -0.8973 -0.8639 -0.8581 -0.7386 -0.7179 -0.7074 -0.7060 -0.7012 -0.6979 -0.6819 -0.6335 -0.6192 -0.6066 -0.6047 -0.5974 -0.5469 -0.5297 -0.5124 -0.5119 -0.4116 -0.3834 -0.3818 -0.3259 -0.3043 -0.3005 -0.2823 -0.2506 -0.2464 -0.2345 -0.2121 -0.2108 -0.2020 -0.1904 -0.1718 -0.1472 -0.1452 -0.1405 -0.1363 -0.1344 -0.0527 -0.0454 -0.0397 -0.0247 -0.0098 0.0019 0.0074 0.0123 0.0200 0.0291 0.0394 0.0626 0.0658 0.0719 0.0863 0.0963 0.1300 0.1355 0.1406 0.1525 0.1624 0.1809 0.1937 0.1978 0.2101 0.2220 0.2757 0.3203 0.3269 0.3308 0.3507 0.3668 0.3682 0.4035 0.4169 0.4236 0.4351 0.4384 0.4387 0.4420 0.4452 0.4714 0.4778 0.5341 0.5786 0.5915 0.6399 0.6422 0.6467 0.6567 0.6632 0.6790 0.6811 0.6858 0.6932 0.6962 0.6997 0.7378 0.7643 0.7853 0.8004 0.8103 0.8492 0.8603 0.8623 0.8658 0.8712 0.9442 0.9500 0.9579 0.9604 0.9740 1.0037 1.0316 1.0380 1.0446 1.0839 1.0913 1.0934 1.0977 1.1065 1.1087 1.1143 1.1165 1.1416 1.1581 1.1617 1.2047 1.2124 1.2674 1.2684 1.2789 1.2825 1.2849 1.2935 1.3204 1.3350 1.3420 1.3436 1.3477 1.3626 1.3746 1.3857 1.3948 1.4082 1.4118 1.4501 1.4786 1.5011 1.5126 1.5276 1.5307 1.5769 1.5974 1.6012 1.6168 1.6273 1.6346 1.6375 1.6396 1.6591 1.6662 1.6672 1.6727 1.6779 1.6886 1.6995 1.7272 1.7350 1.7411 1.7478 1.7538 1.7565 1.7575 1.7671 1.7747 1.7764 1.7802 1.7869 1.7920 1.7935 1.8229 1.8586 1.8681 1.8709 1.9432 2.3508 2.4283 2.4610 2.4643 2.5990 2.9322 3.1280 3.1539 3.5665 3.5738 3.7845 3.8899 3.9100 3.9275 4.1590 4.1970 4.2585 4.2938 4.3044 4.4399 4.4440 4.5412 5.3600 5.4212 5.5028 5.5130 5.5303 5.5748 5.6673 5.9292 5.9341 6.0474 6.1774 6.4212 6.4497 6.5593 6.6934 6.7683 6.8119 6.8367 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5730 -13.5015 -7.3267 -6.9497 -6.3345 -5.8858 -5.3766 -5.3097 -4.4355 -4.0756 -3.5987 -3.5965 -3.2701 -3.0145 -2.9745 -2.9621 -2.9521 -2.8193 -2.7065 -2.6986 -2.6607 -2.6002 -2.4152 -2.4000 -2.3558 -2.2745 -2.2504 -2.2026 -2.1949 -2.0819 -2.0654 -2.0575 -2.0434 -1.9980 -1.8587 -1.8148 -1.7985 -1.7746 -1.7649 -1.7338 -1.7241 -1.7130 -1.7044 -1.6079 -1.5833 -1.5173 -1.4870 -1.4840 -1.4789 -1.4710 -1.4626 -1.4452 -1.4237 -1.3792 -1.3771 -1.3667 -1.3372 -1.3258 -1.2973 -1.2881 -1.2824 -1.2712 -1.2173 -1.2044 -1.1924 -1.1148 -1.0332 -1.0267 -0.9592 -0.9539 -0.9146 -0.9087 -0.9035 -0.9011 -0.8909 -0.8890 -0.8879 -0.8769 -0.8329 -0.7275 -0.7231 -0.6773 -0.6711 -0.6450 -0.6216 -0.6157 -0.5986 -0.5771 -0.5338 -0.5275 -0.5011 -0.5001 -0.4961 -0.4887 -0.4712 -0.4655 -0.4442 -0.4340 -0.3925 -0.3595 -0.3548 -0.2850 -0.2507 -0.2480 -0.2255 -0.2224 -0.2192 -0.2115 -0.1942 -0.1917 -0.1870 -0.1802 -0.1353 -0.1293 -0.1022 -0.0822 -0.0740 -0.0504 -0.0478 -0.0173 -0.0093 0.0069 0.0132 0.0162 0.0173 0.0207 0.0598 0.0660 0.1179 0.1300 0.1415 0.1438 0.1559 0.1658 0.1752 0.1783 0.2073 0.2119 0.2235 0.3163 0.3269 0.3452 0.3510 0.3666 0.3732 0.3800 0.3822 0.3920 0.3938 0.4147 0.4267 0.4283 0.4600 0.4643 0.5220 0.5819 0.5953 0.6021 0.6123 0.6169 0.6299 0.6335 0.6405 0.6415 0.6463 0.6513 0.6688 0.6878 0.7743 0.7860 0.7895 0.7930 0.8331 0.8369 0.8435 0.8634 0.9086 0.9145 0.9184 0.9325 0.9481 0.9645 0.9922 1.0122 1.0160 1.0324 1.0423 1.0492 1.0993 1.1148 1.1354 1.1431 1.1483 1.1607 1.1732 1.1771 1.1845 1.1969 1.2046 1.2124 1.2201 1.2427 1.2641 1.2717 1.2755 1.2823 1.2870 1.2951 1.3092 1.3639 1.3725 1.3825 1.3892 1.3984 1.4020 1.4044 1.4113 1.4377 1.4600 1.4653 1.4886 1.4908 1.4958 1.4980 1.5355 1.5597 1.5623 1.5675 1.5696 1.5756 1.5880 1.5926 1.5985 1.6089 1.6167 1.6212 1.6334 1.6497 1.6569 1.6718 1.6743 1.6810 1.6846 1.6893 1.6917 1.7122 1.7177 1.7530 1.7571 1.7618 1.7644 1.7748 1.7986 1.8557 1.8742 1.8805 1.9123 1.9228 1.9762 2.1510 2.1595 2.1985 2.2050 2.3500 2.3643 2.3903 2.4370 2.4489 2.6262 2.8371 3.3971 3.4236 3.5983 3.6057 3.6385 3.7300 3.9255 4.0779 4.6260 4.6722 4.9556 4.9593 4.9690 5.0067 5.1307 5.2732 5.3803 5.5849 5.7636 6.0514 6.2334 6.4304 6.5332 6.7576 6.8867 6.9166 6.9587 7.0674 7.2142 7.2365 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5729 -13.5014 -7.3287 -6.9468 -6.0054 -5.8640 -5.0647 -5.0010 -4.9939 -4.1784 -4.1648 -4.1296 -3.8078 -3.4947 -3.1473 -3.0824 -2.8407 -2.6692 -2.4939 -2.4417 -2.4207 -2.1975 -2.1748 -2.1732 -2.1654 -2.1149 -2.0842 -2.0622 -2.0341 -2.0297 -2.0010 -1.9831 -1.9475 -1.9097 -1.7793 -1.7736 -1.7542 -1.7486 -1.7099 -1.7080 -1.6941 -1.6370 -1.6216 -1.6160 -1.6051 -1.5998 -1.5873 -1.5700 -1.5376 -1.5339 -1.5192 -1.5125 -1.4756 -1.4699 -1.4681 -1.4619 -1.4227 -1.3989 -1.3927 -1.3695 -1.3146 -1.3127 -1.1786 -1.1744 -1.1529 -1.1444 -1.1178 -1.0549 -1.0510 -1.0152 -0.9993 -0.9973 -0.9444 -0.9291 -0.9275 -0.8975 -0.8642 -0.8596 -0.7365 -0.7259 -0.7056 -0.7049 -0.7023 -0.6992 -0.6830 -0.6361 -0.6197 -0.6074 -0.6040 -0.5975 -0.5390 -0.5269 -0.5125 -0.5117 -0.4162 -0.3832 -0.3818 -0.3257 -0.3056 -0.2987 -0.2827 -0.2513 -0.2447 -0.2336 -0.2125 -0.2110 -0.2025 -0.1898 -0.1724 -0.1477 -0.1440 -0.1412 -0.1359 -0.1340 -0.0506 -0.0443 -0.0417 -0.0248 -0.0137 0.0055 0.0103 0.0120 0.0198 0.0300 0.0398 0.0622 0.0660 0.0703 0.0858 0.0949 0.1298 0.1353 0.1396 0.1519 0.1620 0.1814 0.1939 0.1981 0.2102 0.2237 0.2756 0.3217 0.3257 0.3312 0.3503 0.3666 0.3678 0.4051 0.4185 0.4249 0.4347 0.4386 0.4389 0.4420 0.4459 0.4706 0.4755 0.5320 0.5759 0.5915 0.6375 0.6417 0.6472 0.6598 0.6635 0.6785 0.6815 0.6867 0.6942 0.6973 0.6994 0.7386 0.7646 0.7841 0.7996 0.8105 0.8517 0.8606 0.8624 0.8648 0.8710 0.9439 0.9505 0.9579 0.9627 0.9702 1.0023 1.0320 1.0380 1.0453 1.0823 1.0888 1.0926 1.0982 1.1047 1.1105 1.1146 1.1166 1.1409 1.1565 1.1620 1.2052 1.2125 1.2683 1.2689 1.2813 1.2837 1.2856 1.2948 1.3212 1.3393 1.3424 1.3445 1.3481 1.3579 1.3749 1.3848 1.3942 1.4032 1.4120 1.4498 1.4767 1.5007 1.5128 1.5291 1.5325 1.5774 1.5982 1.6002 1.6133 1.6272 1.6347 1.6379 1.6399 1.6601 1.6659 1.6676 1.6732 1.6777 1.6882 1.6991 1.7262 1.7352 1.7415 1.7482 1.7539 1.7566 1.7575 1.7671 1.7745 1.7771 1.7802 1.7872 1.7919 1.7942 1.8226 1.8588 1.8672 1.8698 1.9419 2.3512 2.4302 2.4601 2.4645 2.5992 2.9239 3.1291 3.1524 3.5698 3.5714 3.7882 3.8926 3.9104 3.9496 4.1608 4.1902 4.2661 4.2938 4.3111 4.4365 4.4448 4.5002 5.3764 5.4330 5.4996 5.5155 5.5289 5.5616 5.7235 5.9245 5.9317 6.0276 6.1572 6.4193 6.4537 6.4983 6.6999 6.7917 6.8174 6.8584 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5644 -13.4979 -7.3248 -6.9512 -6.7294 -5.9527 -5.7082 -4.4057 -3.8653 -3.8580 -3.8563 -3.8515 -3.1418 -3.0691 -3.0683 -3.0613 -2.9404 -2.6252 -2.2569 -2.2555 -2.2381 -2.2374 -2.1301 -2.0746 -2.0737 -2.0678 -2.0657 -2.0651 -2.0394 -2.0271 -2.0228 -1.9976 -1.9973 -1.9583 -1.5412 -1.5190 -1.4011 -1.3728 -1.3328 -1.3326 -1.3261 -1.3052 -1.3051 -1.2117 -1.2113 -1.2095 -1.1571 -1.0197 -1.0185 -1.0153 -1.0114 -0.9947 -0.9409 -0.9402 -0.9290 -0.8594 -0.7074 -0.7004 -0.6998 -0.6894 -0.5851 -0.5550 -0.4984 -0.4951 -0.4941 -0.4928 -0.4010 -0.3998 -0.3942 -0.3871 -0.3820 -0.3802 -0.3789 -0.3730 -0.3725 -0.3686 -0.3214 -0.3163 -0.3017 -0.2784 -0.2499 -0.2492 -0.2480 -0.2427 -0.1784 -0.1781 -0.1780 -0.1768 -0.0498 -0.0489 -0.0476 -0.0363 -0.0183 -0.0175 -0.0139 -0.0125 -0.0083 0.1556 0.1566 0.1867 0.1875 0.2452 0.2533 0.2571 0.2649 0.3196 0.3285 0.3449 0.3480 0.3708 0.3726 0.3788 0.3795 0.3872 0.4598 0.4678 0.4693 0.4744 0.4864 0.4893 0.5723 0.5883 0.5941 0.5960 0.5962 0.6004 0.6035 0.6596 0.6619 0.6719 0.6867 0.7887 0.7973 0.8012 0.8156 0.8162 0.8256 0.8292 0.8398 0.9272 0.9280 1.0168 1.0710 1.1310 1.1449 1.1464 1.1730 1.1774 1.1818 1.1862 1.1968 1.1975 1.1976 1.1985 1.2313 1.2349 1.2375 1.2601 1.2604 1.2771 1.2792 1.2874 1.3259 1.3563 1.3585 1.3607 1.3643 1.3730 1.3734 1.4027 1.4328 1.4340 1.4466 1.4735 1.4762 1.4827 1.5017 1.5042 1.5050 1.5090 1.5450 1.5584 1.5597 1.5621 1.6021 1.6038 1.6064 1.6106 1.6158 1.6374 1.6470 1.6505 1.6553 1.6887 1.7034 1.7041 1.7050 1.7218 1.7615 1.7689 1.8097 1.8150 1.8255 1.8369 1.8490 1.9054 1.9315 1.9387 1.9585 1.9669 1.9687 1.9707 1.9741 1.9751 1.9841 1.9845 2.0055 2.0495 2.0522 2.0541 2.1071 2.1409 2.1762 2.2526 2.3007 2.3026 2.3248 2.3506 2.3518 2.3525 2.3614 2.3694 2.3729 2.3785 2.3820 2.3887 2.3913 2.4043 2.4052 2.4317 2.4321 2.4837 2.5051 2.5072 2.5095 2.5124 2.5137 2.5292 2.5982 2.6275 2.6355 2.6364 2.6552 2.6565 2.6638 2.6650 2.6654 2.6759 2.8034 2.8343 2.8444 2.8766 2.9459 2.9742 3.0447 3.0580 3.0613 3.0923 3.3010 3.5166 3.5299 3.5337 3.5959 3.7562 3.7612 3.7625 3.7767 4.0365 4.0450 4.0546 4.2011 4.3186 5.1660 5.1835 5.2479 5.4241 5.4648 5.4933 5.7317 6.0946 6.5224 6.5458 6.7892 6.8114 6.8488 6.9347 7.0462 7.0675 7.0676 7.1094 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5644 -13.4979 -7.3271 -6.9415 -6.3847 -5.9076 -5.4183 -5.3494 -4.4628 -4.0969 -3.5947 -3.5888 -3.2436 -2.9676 -2.8918 -2.8833 -2.8820 -2.7199 -2.5783 -2.4892 -2.4879 -2.4366 -2.0964 -2.0901 -2.0671 -2.0474 -2.0124 -1.9197 -1.8825 -1.8332 -1.8209 -1.8108 -1.6714 -1.6512 -1.4984 -1.3844 -1.3715 -1.3681 -1.3588 -1.3394 -1.2595 -1.2231 -1.2190 -1.2172 -1.2028 -1.1928 -1.1460 -1.0243 -1.0118 -0.9646 -0.9569 -0.9440 -0.9226 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1.7260 1.7521 1.7759 1.8025 1.8066 1.8376 1.8487 1.8498 1.8595 1.8858 1.9079 1.9094 1.9217 1.9489 1.9508 1.9748 1.9764 1.9970 2.0175 2.0239 2.0391 2.0410 2.0466 2.0537 2.0584 2.0614 2.0720 2.0985 2.1440 2.1458 2.1913 2.1936 2.2016 2.2048 2.2162 2.2371 2.2432 2.2486 2.2540 2.2666 2.2703 2.2745 2.2868 2.2932 2.3053 2.3256 2.3577 2.3651 2.3745 2.3964 2.4100 2.4212 2.4219 2.4312 2.4342 2.4413 2.4507 2.4766 2.4782 2.5126 2.5181 2.5215 2.5395 2.5931 2.6384 2.6621 2.6667 2.7089 2.7614 2.7665 2.7796 2.7912 2.7967 2.8920 2.9044 2.9075 2.9623 3.0026 3.1315 3.3009 3.6553 3.7227 3.8119 3.9794 3.9885 4.0126 4.2135 4.4483 4.8229 4.9207 5.0712 5.2055 5.2893 5.3026 5.3824 5.4506 5.5536 5.7454 5.9238 6.1665 6.3254 6.4555 6.7357 6.8620 6.9075 7.0045 7.0478 7.1322 7.3573 7.4159 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5643 -13.4989 -7.3270 -6.9410 -6.0491 -5.8686 -5.1036 -5.0383 -5.0345 -4.1956 -4.1855 -4.1389 -3.8166 -3.4412 -3.1038 -3.0345 -2.6925 -2.5171 -2.3638 -2.2718 -2.2531 -1.8669 -1.8576 -1.8538 -1.8457 -1.8278 -1.7908 -1.7737 -1.7647 -1.7406 -1.7276 -1.6904 -1.6443 -1.6148 -1.3680 -1.3663 -1.3562 -1.3439 -1.3259 -1.3222 -1.2457 -1.2413 -1.2012 -1.1767 -1.1701 -1.1526 -1.1452 -1.1212 -1.1105 -1.1047 -1.0972 -1.0644 -0.9903 -0.9886 -0.9665 -0.9457 -0.9249 -0.9143 -0.9084 -0.8366 -0.7881 -0.7866 -0.7816 -0.7397 -0.7355 -0.7088 -0.6502 -0.6146 -0.5975 -0.5809 -0.4780 -0.4720 -0.4497 -0.4289 -0.4219 -0.3812 -0.3781 -0.3766 -0.3212 -0.3001 -0.2729 -0.2282 -0.2252 -0.2176 -0.1717 -0.1580 -0.0762 -0.0739 -0.0230 -0.0212 0.0124 0.0148 0.0651 0.0654 0.1389 0.1789 0.2076 0.2113 0.2202 0.2321 0.2469 0.2526 0.2697 0.2739 0.2983 0.3491 0.3655 0.3666 0.3709 0.3887 0.3909 0.3959 0.3976 0.4073 0.4450 0.4583 0.5054 0.5839 0.5930 0.5973 0.6152 0.6187 0.6501 0.6594 0.6620 0.6809 0.6830 0.6847 0.7089 0.7101 0.7708 0.7739 0.7985 0.8068 0.8131 0.8265 0.8344 0.8361 0.8393 0.8588 0.8754 0.9352 0.9598 0.9653 0.9709 0.9798 0.9884 0.9981 1.0076 1.0099 1.0180 1.0416 1.0522 1.0645 1.0987 1.1036 1.1060 1.1275 1.2170 1.2270 1.2616 1.2657 1.2851 1.2894 1.3049 1.3101 1.3112 1.3195 1.3327 1.3577 1.3591 1.4114 1.4176 1.4341 1.4362 1.4455 1.4735 1.5026 1.5053 1.5072 1.5124 1.5670 1.5741 1.5762 1.5836 1.5961 1.6051 1.6769 1.7147 1.7172 1.7219 1.7240 1.7396 1.7624 1.7670 1.7711 1.7822 1.7902 1.7947 1.8151 1.8180 1.8610 1.8876 1.9033 1.9079 1.9396 1.9423 1.9497 1.9827 1.9998 2.0040 2.0066 2.0147 2.0188 2.0400 2.0454 2.0534 2.0637 2.0855 2.0883 2.1114 2.1479 2.1520 2.1690 2.2236 2.2365 2.2543 2.2810 2.3014 2.3273 2.3322 2.3424 2.3515 2.3570 2.3658 2.3808 2.3830 2.3841 2.3893 2.3998 2.4217 2.4680 2.4742 2.4806 2.4902 2.5005 2.5083 2.5102 2.5186 2.5271 2.5290 2.5430 2.5500 2.5625 2.5671 2.5902 2.5934 2.6360 2.6452 2.6616 2.8718 2.8883 3.0011 3.0018 3.0251 3.3066 3.5699 3.5959 4.0190 4.0309 4.0772 4.2093 4.2870 4.3037 4.4639 4.5095 4.5251 4.5367 4.5445 4.6994 4.7110 4.7570 5.4754 5.5609 5.7029 5.7454 5.7648 5.7729 5.8615 6.1279 6.1995 6.2041 6.2752 6.5806 6.6492 6.6787 6.7445 6.8217 6.9942 7.0176 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5643 -13.4989 -7.3248 -6.9442 -6.3836 -5.8885 -5.4212 -5.3537 -4.4690 -4.1018 -3.5904 -3.5891 -3.2610 -2.9417 -2.8925 -2.8829 -2.8819 -2.7338 -2.5723 -2.4890 -2.4871 -2.4294 -2.0962 -2.0901 -2.0665 -2.0490 -2.0241 -1.9180 -1.8821 -1.8344 -1.8173 -1.8075 -1.6713 -1.6522 -1.4953 -1.3846 -1.3753 -1.3690 -1.3583 -1.3432 -1.2595 -1.2232 -1.2207 -1.2176 -1.2013 -1.1933 -1.1462 -1.0242 -1.0129 -0.9654 -0.9577 -0.9422 -0.9232 -0.9205 -0.9168 -0.9108 -0.9046 -0.8546 -0.8527 -0.8315 -0.8193 -0.8150 -0.7498 -0.6451 -0.6218 -0.5852 -0.5233 -0.5008 -0.4946 -0.4826 -0.4674 -0.4294 -0.4268 -0.4040 -0.3894 -0.3806 -0.3752 -0.3713 -0.3408 -0.2691 -0.1579 -0.1368 -0.1345 -0.1087 -0.1002 -0.0978 -0.0789 -0.0615 -0.0207 -0.0135 -0.0104 0.0102 0.0271 0.0282 0.0331 0.0370 0.1234 0.1252 0.1520 0.1771 0.2844 0.2946 0.3083 0.3110 0.3163 0.3208 0.3422 0.3472 0.3692 0.3703 0.3766 0.3789 0.4247 0.4426 0.4645 0.4892 0.4924 0.4940 0.5404 0.5486 0.5818 0.5841 0.5889 0.5934 0.6267 0.6414 0.6527 0.6620 0.6676 0.6879 0.7663 0.7881 0.7917 0.8117 0.8223 0.8256 0.8335 0.8664 0.9327 0.9351 0.9374 0.9674 0.9825 0.9919 0.9944 1.0046 1.0266 1.0291 1.0388 1.0399 1.0553 1.0756 1.0944 1.1069 1.1150 1.1825 1.1939 1.2045 1.2065 1.2117 1.2271 1.2565 1.2578 1.2597 1.2752 1.2824 1.3517 1.3547 1.3602 1.3849 1.3971 1.4039 1.4196 1.4309 1.4568 1.4701 1.4998 1.5395 1.5536 1.5583 1.5653 1.5745 1.5997 1.6385 1.6553 1.6559 1.6736 1.6822 1.6926 1.7193 1.7259 1.7528 1.7766 1.8026 1.8066 1.8302 1.8479 1.8500 1.8602 1.8846 1.9081 1.9087 1.9228 1.9476 1.9510 1.9740 1.9757 1.9940 2.0174 2.0227 2.0393 2.0411 2.0434 2.0527 2.0588 2.0625 2.0756 2.0993 2.1387 2.1527 2.1917 2.1949 2.2016 2.2052 2.2162 2.2364 2.2421 2.2477 2.2556 2.2627 2.2734 2.2788 2.2834 2.2926 2.3051 2.3260 2.3570 2.3648 2.3704 2.3970 2.4102 2.4208 2.4221 2.4305 2.4346 2.4413 2.4508 2.4766 2.4802 2.5128 2.5186 2.5229 2.5391 2.5915 2.6394 2.6624 2.6674 2.7086 2.7603 2.7674 2.7796 2.7921 2.7951 2.8869 2.9036 2.9102 2.9598 3.0086 3.1258 3.3028 3.6668 3.7093 3.8111 3.9578 3.9831 4.0151 4.2009 4.4480 4.8408 4.9017 5.0665 5.2055 5.2846 5.2978 5.3114 5.4836 5.5611 5.7343 5.9248 6.1680 6.3065 6.4306 6.7240 6.8781 6.8926 6.9878 7.0755 7.2109 7.3424 7.4064 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5643 -13.4988 -7.3269 -6.9409 -6.0482 -5.8701 -5.1056 -5.0393 -5.0318 -4.1953 -4.1820 -4.1399 -3.8197 -3.4442 -3.0947 -3.0319 -2.7090 -2.5135 -2.3603 -2.2718 -2.2506 -1.8659 -1.8566 -1.8548 -1.8456 -1.8304 -1.7909 -1.7735 -1.7642 -1.7408 -1.7272 -1.6891 -1.6442 -1.6148 -1.3685 -1.3659 -1.3564 -1.3439 -1.3264 -1.3213 -1.2493 -1.2341 -1.2046 -1.1769 -1.1701 -1.1523 -1.1462 -1.1213 -1.1092 -1.1059 -1.0977 -1.0642 -0.9903 -0.9886 -0.9669 -0.9453 -0.9245 -0.9149 -0.9085 -0.8368 -0.7883 -0.7867 -0.7822 -0.7401 -0.7369 -0.7074 -0.6499 -0.6036 -0.5969 -0.5893 -0.4803 -0.4699 -0.4492 -0.4285 -0.4233 -0.3831 -0.3785 -0.3772 -0.3213 -0.2990 -0.2747 -0.2267 -0.2257 -0.2201 -0.1756 -0.1506 -0.0768 -0.0722 -0.0239 -0.0207 0.0128 0.0145 0.0649 0.0654 0.1382 0.1787 0.2066 0.2116 0.2201 0.2333 0.2467 0.2529 0.2698 0.2744 0.2979 0.3486 0.3651 0.3668 0.3701 0.3888 0.3905 0.3975 0.3981 0.4076 0.4470 0.4555 0.5057 0.5837 0.5929 0.5975 0.6107 0.6251 0.6507 0.6590 0.6628 0.6807 0.6818 0.6839 0.7086 0.7117 0.7706 0.7751 0.7974 0.8064 0.8136 0.8280 0.8346 0.8366 0.8396 0.8616 0.8692 0.9293 0.9599 0.9658 0.9721 0.9789 0.9861 1.0001 1.0089 1.0107 1.0180 1.0440 1.0561 1.0629 1.0989 1.1038 1.1064 1.1279 1.2142 1.2282 1.2601 1.2645 1.2855 1.2922 1.3054 1.3104 1.3122 1.3181 1.3325 1.3578 1.3592 1.4107 1.4135 1.4350 1.4359 1.4452 1.4750 1.5029 1.5065 1.5071 1.5114 1.5673 1.5743 1.5759 1.5811 1.5959 1.6025 1.6712 1.7153 1.7182 1.7203 1.7250 1.7370 1.7632 1.7681 1.7714 1.7855 1.7892 1.7955 1.8143 1.8195 1.8626 1.8877 1.9030 1.9089 1.9420 1.9489 1.9507 1.9819 1.9996 2.0026 2.0066 2.0139 2.0171 2.0307 2.0512 2.0535 2.0639 2.0808 2.0899 2.1111 2.1480 2.1537 2.1685 2.2251 2.2370 2.2544 2.2796 2.3019 2.3270 2.3335 2.3432 2.3534 2.3562 2.3653 2.3808 2.3830 2.3844 2.3880 2.3997 2.4215 2.4674 2.4736 2.4814 2.4903 2.5003 2.5084 2.5106 2.5187 2.5274 2.5298 2.5422 2.5504 2.5624 2.5677 2.5862 2.5933 2.6363 2.6452 2.6599 2.8728 2.8925 3.0000 3.0015 3.0229 3.3012 3.5709 3.5947 4.0214 4.0293 4.0805 4.2310 4.2904 4.3043 4.4708 4.5142 4.5176 4.5398 4.5418 4.6881 4.7105 4.7324 5.4785 5.5692 5.7256 5.7489 5.7637 5.7762 5.8905 6.1087 6.1971 6.2045 6.2615 6.5211 6.6473 6.6626 6.7498 6.8470 7.0068 7.0210 the Fermi energy is 2.3156 ev ! total energy = -4875.93672780 Ry Harris-Foulkes estimate = -4875.93672780 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70802.13269004 Ry hartree contribution = 35937.93445365 Ry xc contribution = -2022.12509497 Ry ewald contribution = 32012.70738956 Ry Dispersion Correction = -2.25937131 Ry smearing contrib. (-TS) = -0.06141468 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 71 iterations negative rho (up, down): 6.247E-04 4.933E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000271 0.00034475 0.00785921 atom 2 type 1 force = -0.00038305 0.00000648 0.00784144 atom 3 type 1 force = -0.00009492 0.00005644 0.00605332 atom 4 type 1 force = -0.00002314 0.00001295 0.00724676 atom 5 type 1 force = -0.00090537 0.00062412 -0.01453166 atom 6 type 1 force = -0.00093308 0.00076377 -0.01460905 atom 7 type 1 force = -0.00008419 -0.00014551 -0.00024477 atom 8 type 1 force = 0.00009063 -0.00064955 -0.00024056 atom 9 type 1 force = -0.00058901 0.00026726 0.00183719 atom 10 type 1 force = 0.00018767 0.00095796 0.00041891 atom 11 type 1 force = -0.00023361 -0.00098798 0.00089142 atom 12 type 1 force = 0.00088841 0.00036894 0.00097324 atom 13 type 1 force = -0.00002394 -0.00036589 0.00783764 atom 14 type 1 force = 0.00025357 0.00002848 0.00783721 atom 15 type 1 force = -0.00011657 -0.00003473 0.00619587 atom 16 type 1 force = -0.00002848 0.00005851 0.00624054 atom 17 type 1 force = -0.00116372 0.00046715 -0.01427678 atom 18 type 1 force = -0.00140931 0.00090323 -0.01378698 atom 19 type 1 force = 0.00048593 -0.00130443 -0.00082527 atom 20 type 1 force = 0.00104621 0.00056672 0.00001887 atom 21 type 1 force = 0.00064602 0.00090707 -0.00073924 atom 22 type 1 force = 0.00173134 -0.00099345 -0.00012045 atom 23 type 1 force = 0.00002665 -0.00035735 0.00104208 atom 24 type 1 force = 0.00142398 0.00128855 -0.00120990 atom 25 type 1 force = -0.00001222 -0.00026772 0.00787204 atom 26 type 1 force = 0.00036552 0.00001617 0.00782885 atom 27 type 1 force = 0.00001218 0.00006480 0.00621800 atom 28 type 1 force = -0.00001039 0.00002728 0.00625890 atom 29 type 1 force = -0.00103793 0.00091309 -0.01371003 atom 30 type 1 force = -0.00058278 0.00058686 -0.01440670 atom 31 type 1 force = 0.00077599 0.00101619 -0.00072064 atom 32 type 1 force = -0.00028562 -0.00074784 -0.00114214 atom 33 type 1 force = -0.00034912 -0.00017575 0.00110466 atom 34 type 1 force = -0.00099678 -0.00025869 -0.00024868 atom 35 type 1 force = 0.00059667 0.00005614 -0.00079907 atom 36 type 1 force = -0.00010879 -0.00083549 -0.00173264 atom 37 type 1 force = -0.00001452 0.00027996 0.00781010 atom 38 type 1 force = -0.00029219 0.00003042 0.00784347 atom 39 type 1 force = 0.00000031 -0.00002285 0.00619812 atom 40 type 1 force = -0.00005998 0.00004884 0.00636098 atom 41 type 1 force = -0.00088715 0.00073014 -0.01375251 atom 42 type 1 force = -0.00100166 0.00034626 -0.01363963 atom 43 type 1 force = -0.00008402 -0.00054154 -0.00008369 atom 44 type 1 force = 0.00016454 -0.00080520 -0.00127864 atom 45 type 1 force = 0.00102504 -0.00083664 -0.00177914 atom 46 type 1 force = 0.00146482 -0.00145701 -0.00161461 atom 47 type 1 force = -0.00069290 0.00112885 0.00065175 atom 48 type 1 force = 0.00034355 -0.00037724 -0.00084156 atom 49 type 2 force = 0.00015261 -0.00186118 0.00270007 atom 50 type 2 force = -0.00055451 -0.00340317 0.00003002 atom 51 type 3 force = 0.00076251 0.00149289 0.00027475 atom 52 type 3 force = 0.00076321 0.00067897 0.00147244 atom 53 type 3 force = -0.00004773 -0.00011511 0.00099650 atom 54 type 3 force = -0.00019793 0.00150506 0.00041997 Total force = 0.009300 Total SCF correction = 0.000022 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.247E-04 4.933E-04 total stress (Ry/bohr**3) (kbar) P= -27.39 -0.00024683 -0.00000006 0.00000620 -36.31 -0.01 0.91 -0.00000006 -0.00024917 -0.00000433 -0.01 -36.65 -0.64 0.00000620 -0.00000433 -0.00006249 0.91 -0.64 -9.19 number of scf cycles = 82 number of bfgs steps = 81 energy old = -4875.9365899861 Ry energy new = -4875.9367278033 Ry CASE: energy _new < energy _old new trust radius = 0.0818165987 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.756961073 3.524033033 5.204875399 Ni 3.513154189 1.765348425 5.208868800 Ni 3.508627989 3.514100932 6.920480860 Ni 1.760634908 1.768014225 6.925481666 Ni 1.734045408 3.552250988 8.586318280 Ni 3.509120054 1.778438959 8.673324167 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.756289254 7.045229112 5.208762251 Ni 3.509616762 5.280827143 5.204883351 Ni 3.504317666 7.049232443 6.929586204 Ni 1.749561002 5.288693443 6.907930794 Ni 1.723616069 7.033071298 8.580318042 Ni 3.499665879 5.284489434 8.605995344 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.267452220 3.520539530 5.210276961 Ni 7.029345054 1.768137778 5.203995528 Ni 7.025774792 3.524696080 6.908304533 Ni 5.255214427 1.769654117 6.923132040 Ni 5.275539655 3.541694367 8.588671282 Ni 7.016737018 1.775491033 8.595072151 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.268236153 7.042516435 5.206343725 Ni 7.025584820 5.285078271 5.206866663 Ni 7.021404738 7.050396361 6.908169427 Ni 5.255015542 5.285512294 6.913651445 Ni 5.284018133 7.022904424 8.580115407 Ni 7.019285363 5.286156544 8.596088964 N 3.509338624 1.563230148 10.654061597 N 2.320663393 2.059350388 11.343701022 H 4.326114104 2.051252501 11.034806560 H 3.646380217 0.547030416 10.784201104 H 2.177746508 1.487328068 12.185668104 H 1.544751440 1.845654561 10.695685533 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001037 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001037 negative rho (up, down): 6.329E-04 4.971E-04 total cpu time spent up to now is 16478.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.574E-04 5.047E-04 total cpu time spent up to now is 16500.8 secs total energy = -4875.93672680 Ry Harris-Foulkes estimate = -4875.93696669 Ry estimated scf accuracy < 0.00136564 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 5.1 negative rho (up, down): 6.599E-04 5.079E-04 total cpu time spent up to now is 16512.3 secs total energy = -4875.93520201 Ry Harris-Foulkes estimate = -4875.93833263 Ry estimated scf accuracy < 0.21819725 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 5.1 negative rho (up, down): 6.712E-04 5.189E-04 total cpu time spent up to now is 16524.0 secs total energy = -4875.93617927 Ry Harris-Foulkes estimate = -4875.93748683 Ry estimated scf accuracy < 0.11856073 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 1.1 negative rho (up, down): 6.816E-04 5.299E-04 total cpu time spent up to now is 16531.1 secs total energy = -4875.93672107 Ry Harris-Foulkes estimate = -4875.93698897 Ry estimated scf accuracy < 0.00960867 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 1.0 negative rho (up, down): 6.517E-04 5.047E-04 total cpu time spent up to now is 16538.1 secs total energy = -4875.93681948 Ry Harris-Foulkes estimate = -4875.93690971 Ry estimated scf accuracy < 0.00154495 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 2.0 negative rho (up, down): 6.333E-04 4.936E-04 total cpu time spent up to now is 16545.9 secs total energy = -4875.93676484 Ry Harris-Foulkes estimate = -4875.93698176 Ry estimated scf accuracy < 0.00354147 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 2.0 negative rho (up, down): 6.317E-04 4.931E-04 total cpu time spent up to now is 16553.7 secs total energy = -4875.93686219 Ry Harris-Foulkes estimate = -4875.93689785 Ry estimated scf accuracy < 0.00049182 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.96E-08, avg # of iterations = 1.0 negative rho (up, down): 6.287E-04 4.930E-04 total cpu time spent up to now is 16560.8 secs total energy = -4875.93688269 Ry Harris-Foulkes estimate = -4875.93689528 Ry estimated scf accuracy < 0.00025447 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 1.0 negative rho (up, down): 6.275E-04 4.931E-04 total cpu time spent up to now is 16568.0 secs total energy = -4875.93688298 Ry Harris-Foulkes estimate = -4875.93690333 Ry estimated scf accuracy < 0.00035721 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 1.0 negative rho (up, down): 6.271E-04 4.927E-04 total cpu time spent up to now is 16575.1 secs total energy = -4875.93689207 Ry Harris-Foulkes estimate = -4875.93689737 Ry estimated scf accuracy < 0.00007165 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 1.0 negative rho (up, down): 6.262E-04 4.931E-04 total cpu time spent up to now is 16582.2 secs total energy = -4875.93689399 Ry Harris-Foulkes estimate = -4875.93689806 Ry estimated scf accuracy < 0.00006334 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.0 negative rho (up, down): 6.257E-04 4.932E-04 total cpu time spent up to now is 16590.0 secs total energy = -4875.93689200 Ry Harris-Foulkes estimate = -4875.93690049 Ry estimated scf accuracy < 0.00033018 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.253E-04 4.934E-04 total cpu time spent up to now is 16597.2 secs total energy = -4875.93689303 Ry Harris-Foulkes estimate = -4875.93690122 Ry estimated scf accuracy < 0.00077594 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.252E-04 4.933E-04 total cpu time spent up to now is 16604.2 secs total energy = -4875.93689702 Ry Harris-Foulkes estimate = -4875.93689837 Ry estimated scf accuracy < 0.00003856 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.80E-09, avg # of iterations = 1.0 negative rho (up, down): 6.250E-04 4.933E-04 total cpu time spent up to now is 16611.3 secs total energy = -4875.93689666 Ry Harris-Foulkes estimate = -4875.93689902 Ry estimated scf accuracy < 0.00004513 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.80E-09, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.933E-04 total cpu time spent up to now is 16618.4 secs total energy = -4875.93689658 Ry Harris-Foulkes estimate = -4875.93689929 Ry estimated scf accuracy < 0.00013829 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.80E-09, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.934E-04 total cpu time spent up to now is 16625.5 secs total energy = -4875.93689768 Ry Harris-Foulkes estimate = -4875.93689836 Ry estimated scf accuracy < 0.00001538 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 1.0 negative rho (up, down): 6.246E-04 4.934E-04 total cpu time spent up to now is 16632.7 secs total energy = -4875.93689798 Ry Harris-Foulkes estimate = -4875.93689815 Ry estimated scf accuracy < 0.00000204 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-10, avg # of iterations = 2.0 negative rho (up, down): 6.245E-04 4.935E-04 total cpu time spent up to now is 16640.6 secs total energy = -4875.93689792 Ry Harris-Foulkes estimate = -4875.93689826 Ry estimated scf accuracy < 0.00000551 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-10, avg # of iterations = 1.3 negative rho (up, down): 6.244E-04 4.935E-04 total cpu time spent up to now is 16648.1 secs total energy = -4875.93689804 Ry Harris-Foulkes estimate = -4875.93689816 Ry estimated scf accuracy < 0.00000167 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.934E-04 total cpu time spent up to now is 16655.3 secs total energy = -4875.93689806 Ry Harris-Foulkes estimate = -4875.93689815 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.934E-04 total cpu time spent up to now is 16662.4 secs total energy = -4875.93689801 Ry Harris-Foulkes estimate = -4875.93689818 Ry estimated scf accuracy < 0.00000332 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.935E-04 total cpu time spent up to now is 16669.5 secs total energy = -4875.93689792 Ry Harris-Foulkes estimate = -4875.93689827 Ry estimated scf accuracy < 0.00002925 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.934E-04 total cpu time spent up to now is 16676.7 secs total energy = -4875.93689808 Ry Harris-Foulkes estimate = -4875.93689814 Ry estimated scf accuracy < 0.00000369 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.934E-04 total cpu time spent up to now is 16683.8 secs total energy = -4875.93689810 Ry Harris-Foulkes estimate = -4875.93689812 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.934E-04 total cpu time spent up to now is 16690.8 secs total energy = -4875.93689806 Ry Harris-Foulkes estimate = -4875.93689816 Ry estimated scf accuracy < 0.00000479 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.934E-04 total cpu time spent up to now is 16697.9 secs total energy = -4875.93689809 Ry Harris-Foulkes estimate = -4875.93689813 Ry estimated scf accuracy < 0.00000119 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.934E-04 total cpu time spent up to now is 16705.0 secs total energy = -4875.93689810 Ry Harris-Foulkes estimate = -4875.93689812 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.934E-04 total cpu time spent up to now is 16712.1 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16719.3 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689812 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16726.3 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689812 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16733.4 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16740.5 secs total energy = -4875.93689810 Ry Harris-Foulkes estimate = -4875.93689812 Ry estimated scf accuracy < 0.00000083 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16747.7 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689812 Ry estimated scf accuracy < 0.00000050 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16754.8 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16761.9 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16769.0 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16776.1 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16783.2 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16790.3 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16797.4 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16804.5 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 9.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16811.6 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16818.7 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16825.9 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16832.9 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16840.0 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-12, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16847.1 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.30E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16854.2 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 5.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.30E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16861.3 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16868.5 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.43E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16875.7 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16882.9 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16890.0 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16897.1 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16904.2 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16911.4 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.64E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16918.5 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 9.5E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16925.7 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 16932.7 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 5.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 16939.8 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 7.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 16947.0 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 9.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 16954.0 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 16961.2 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 3.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 16968.3 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 6.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 16975.4 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 16982.6 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 16990.0 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 3.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 16997.2 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 5.0E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 17004.3 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 17011.4 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 2.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 72 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 17018.5 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 2.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 73 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 17025.7 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 74 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 17032.8 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 9.0E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 75 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 17040.0 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 2.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 76 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 17047.1 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 4.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 77 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 total cpu time spent up to now is 17054.2 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 78 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.933E-04 total cpu time spent up to now is 17061.4 secs total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 1.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 79 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.932E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 2 charge: 7.6777 magn: 0.7319 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6633 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6664 constr: 0.0000 atom: 5 charge: 7.6875 magn: 0.6278 constr: 0.0000 atom: 6 charge: 7.6874 magn: 0.6320 constr: 0.0000 atom: 7 charge: 7.6936 magn: 0.6202 constr: 0.0000 atom: 8 charge: 7.6933 magn: 0.6329 constr: 0.0000 atom: 9 charge: 7.6884 magn: 0.6432 constr: 0.0000 atom: 10 charge: 7.6868 magn: 0.6471 constr: 0.0000 atom: 11 charge: 7.6833 magn: 0.7162 constr: 0.0000 atom: 12 charge: 7.6617 magn: 0.5856 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7318 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6627 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6873 magn: 0.6292 constr: 0.0000 atom: 18 charge: 7.6874 magn: 0.6186 constr: 0.0000 atom: 19 charge: 7.6934 magn: 0.6202 constr: 0.0000 atom: 20 charge: 7.6931 magn: 0.6343 constr: 0.0000 atom: 21 charge: 7.6874 magn: 0.6547 constr: 0.0000 atom: 22 charge: 7.6897 magn: 0.6472 constr: 0.0000 atom: 23 charge: 7.6742 magn: 0.7033 constr: 0.0000 atom: 24 charge: 7.6774 magn: 0.7030 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7330 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7315 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6629 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6566 constr: 0.0000 atom: 29 charge: 7.6874 magn: 0.6192 constr: 0.0000 atom: 30 charge: 7.6873 magn: 0.6330 constr: 0.0000 atom: 31 charge: 7.6938 magn: 0.6194 constr: 0.0000 atom: 32 charge: 7.6930 magn: 0.6362 constr: 0.0000 atom: 33 charge: 7.6907 magn: 0.6470 constr: 0.0000 atom: 34 charge: 7.6901 magn: 0.6452 constr: 0.0000 atom: 35 charge: 7.6783 magn: 0.7100 constr: 0.0000 atom: 36 charge: 7.6762 magn: 0.6865 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7336 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7325 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6541 constr: 0.0000 atom: 41 charge: 7.6874 magn: 0.6206 constr: 0.0000 atom: 42 charge: 7.6873 magn: 0.6204 constr: 0.0000 atom: 43 charge: 7.6933 magn: 0.6186 constr: 0.0000 atom: 44 charge: 7.6924 magn: 0.6342 constr: 0.0000 atom: 45 charge: 7.6907 magn: 0.6485 constr: 0.0000 atom: 46 charge: 7.6909 magn: 0.6482 constr: 0.0000 atom: 47 charge: 7.6808 magn: 0.7061 constr: 0.0000 atom: 48 charge: 7.6810 magn: 0.7191 constr: 0.0000 atom: 49 charge: 0.8807 magn: 0.0036 constr: 0.0000 atom: 50 charge: 0.4494 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.1858 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5463 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0843 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.2846 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 17068.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5543 -13.5018 -7.3129 -6.9442 -6.6831 -5.9386 -5.6743 -4.3776 -3.8618 -3.8513 -3.8504 -3.8447 -3.1792 -3.0935 -3.0922 -3.0850 -2.9942 -2.7393 -2.5976 -2.5914 -2.5851 -2.5847 -2.4111 -2.3803 -2.3778 -2.3256 -2.3253 -2.3107 -2.2704 -2.2700 -2.1851 -2.1841 -2.1812 -2.1081 -1.9317 -1.9197 -1.9174 -1.8813 -1.8811 -1.7076 -1.6469 -1.6441 -1.6438 -1.5798 -1.5313 -1.5307 -1.5277 -1.5092 -1.5089 -1.4947 -1.3880 -1.3873 -1.3807 -1.3772 -1.3650 -1.3517 -1.1839 -1.0925 -1.0907 -1.0879 -1.0856 -1.0845 -1.0842 -1.0784 -1.0741 -0.9466 -0.9437 -0.9419 -0.9395 -0.9376 -0.9361 -0.9250 -0.9240 -0.9195 -0.9102 -0.8638 -0.8612 -0.8578 -0.8545 -0.8357 -0.8346 -0.8307 -0.8150 -0.7347 -0.7344 -0.7332 -0.7304 -0.6621 -0.6391 -0.5604 -0.5595 -0.5577 -0.5363 -0.5034 -0.5014 -0.4976 -0.4873 -0.3690 -0.3658 -0.3645 -0.3585 -0.3257 -0.3090 -0.3071 -0.2930 -0.2834 -0.2189 -0.2131 -0.2075 -0.2063 -0.2013 -0.1983 -0.1944 -0.1920 -0.1437 -0.1373 -0.1346 -0.1285 -0.1008 -0.0898 -0.0832 -0.0786 -0.0757 0.0128 0.0152 0.0240 0.0270 0.0321 0.0372 0.0568 0.0725 0.1731 0.1738 0.1774 0.1987 0.2133 0.2137 0.3672 0.3736 0.3772 0.3990 0.4142 0.4540 0.4770 0.4776 0.4776 0.4779 0.4886 0.4959 0.5327 0.5363 0.5403 0.5504 0.5590 0.5680 0.5683 0.5839 0.5851 0.6468 0.6477 0.6696 0.6949 0.6984 0.7023 0.7343 0.7535 0.7543 0.7562 0.7681 0.7865 0.7919 0.7923 0.7929 0.8038 0.8242 0.8269 0.8574 0.8592 0.8675 0.8842 0.8867 0.8874 0.8947 0.8968 0.9509 0.9665 0.9684 0.9709 0.9882 0.9967 0.9976 1.0064 1.0228 1.0492 1.0503 1.0527 1.0592 1.1145 1.1478 1.1607 1.1682 1.1996 1.2033 1.2216 1.2229 1.2264 1.2269 1.2298 1.2328 1.2350 1.2392 1.3289 1.3807 1.3863 1.3918 1.4042 1.4205 1.4226 1.4241 1.4545 1.4870 1.4986 1.5355 1.5373 1.5640 1.5714 1.5724 1.5734 1.5837 1.5889 1.5902 1.6264 1.6268 1.6472 1.6575 1.6600 1.7179 1.7219 1.7257 1.7377 1.7392 1.7431 1.7478 1.7518 1.7559 1.7574 1.7748 1.8494 1.8506 1.8534 1.8547 1.8665 1.8679 1.8715 1.8724 1.8955 1.8971 1.9627 2.1329 2.1351 2.4691 2.4778 2.4816 2.5192 2.5250 2.5340 2.5433 2.6523 3.1011 3.1115 3.1130 3.1254 3.2059 3.2551 3.2691 3.2869 3.2904 3.6003 3.6095 3.6189 3.8363 4.2879 5.1348 5.1474 5.1686 5.1951 5.2356 5.2744 5.5121 6.1044 6.4095 6.5585 6.7007 6.7219 6.7430 6.8321 6.8651 6.8652 6.9080 7.0563 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5543 -13.5018 -7.3152 -6.9361 -6.3379 -5.9025 -5.3765 -5.3084 -4.4324 -4.0751 -3.6053 -3.5986 -3.2564 -3.0391 -2.9763 -2.9663 -2.9551 -2.8115 -2.7105 -2.7018 -2.6616 -2.6152 -2.4184 -2.4018 -2.3620 -2.2785 -2.2450 -2.2034 -2.1955 -2.0857 -2.0679 -2.0608 -2.0458 -2.0077 -1.8654 -1.8169 -1.8008 -1.7774 -1.7675 -1.7376 -1.7228 -1.7149 -1.7054 -1.6120 -1.5826 -1.5195 -1.4896 -1.4857 -1.4818 -1.4753 -1.4685 -1.4476 -1.4269 -1.3826 -1.3807 -1.3688 -1.3391 -1.3295 -1.3017 -1.2891 -1.2863 -1.2747 -1.2193 -1.2076 -1.1956 -1.1189 -1.0372 -1.0312 -0.9623 -0.9568 -0.9178 -0.9104 -0.9072 -0.9039 -0.8955 -0.8930 -0.8902 -0.8802 -0.8368 -0.7288 -0.7248 -0.6810 -0.6764 -0.6490 -0.6258 -0.6236 -0.6022 -0.5836 -0.5398 -0.5262 -0.5053 -0.5041 -0.5016 -0.4910 -0.4761 -0.4659 -0.4482 -0.4359 -0.3953 -0.3635 -0.3585 -0.2892 -0.2529 -0.2498 -0.2279 -0.2267 -0.2202 -0.2135 -0.1999 -0.1968 -0.1903 -0.1806 -0.1396 -0.1309 -0.1091 -0.0851 -0.0787 -0.0546 -0.0515 -0.0236 -0.0105 0.0030 0.0079 0.0118 0.0140 0.0197 0.0535 0.0664 0.1150 0.1261 0.1395 0.1404 0.1487 0.1612 0.1716 0.1746 0.2030 0.2053 0.2199 0.3135 0.3240 0.3411 0.3485 0.3627 0.3692 0.3783 0.3805 0.3882 0.3889 0.4123 0.4208 0.4259 0.4548 0.4567 0.5210 0.5789 0.5829 0.5973 0.6081 0.6137 0.6261 0.6279 0.6355 0.6373 0.6420 0.6496 0.6634 0.6881 0.7709 0.7816 0.7873 0.7891 0.8313 0.8340 0.8429 0.8497 0.9057 0.9101 0.9116 0.9284 0.9433 0.9610 0.9881 1.0054 1.0096 1.0326 1.0359 1.0455 1.0963 1.1111 1.1326 1.1391 1.1440 1.1573 1.1696 1.1704 1.1794 1.1936 1.2006 1.2088 1.2229 1.2380 1.2609 1.2677 1.2716 1.2798 1.2830 1.2914 1.3046 1.3611 1.3690 1.3814 1.3851 1.3943 1.3972 1.4008 1.4077 1.4367 1.4549 1.4560 1.4843 1.4868 1.4917 1.4932 1.5323 1.5547 1.5577 1.5638 1.5650 1.5710 1.5846 1.5902 1.5932 1.6039 1.6124 1.6159 1.6305 1.6468 1.6515 1.6690 1.6713 1.6778 1.6805 1.6847 1.6881 1.7114 1.7132 1.7483 1.7532 1.7576 1.7598 1.7697 1.7928 1.8525 1.8694 1.8755 1.9082 1.9159 1.9718 2.1478 2.1533 2.1939 2.2015 2.3506 2.3539 2.3959 2.4325 2.4379 2.6262 2.8309 3.3792 3.4351 3.5866 3.6167 3.6379 3.7398 3.9313 4.0754 4.6040 4.6866 4.9487 4.9571 4.9708 5.0114 5.1991 5.2418 5.3798 5.5899 5.7454 6.0477 6.2774 6.4467 6.5382 6.7728 6.8485 6.9055 6.9624 7.0384 7.1968 7.2317 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5541 -13.5027 -7.3150 -6.9357 -6.0082 -5.8619 -5.0656 -5.0025 -4.9989 -4.1822 -4.1705 -4.1311 -3.8088 -3.4949 -3.1587 -3.0884 -2.8291 -2.6742 -2.4985 -2.4437 -2.4257 -2.1999 -2.1774 -2.1755 -2.1679 -2.1201 -2.0885 -2.0634 -2.0369 -2.0321 -2.0032 -1.9876 -1.9516 -1.9136 -1.7818 -1.7764 -1.7565 -1.7512 -1.7127 -1.7123 -1.6964 -1.6357 -1.6259 -1.6215 -1.6082 -1.6028 -1.5874 -1.5714 -1.5420 -1.5385 -1.5232 -1.5127 -1.4793 -1.4741 -1.4721 -1.4654 -1.4268 -1.4010 -1.3950 -1.3727 -1.3181 -1.3164 -1.1815 -1.1779 -1.1554 -1.1491 -1.1220 -1.0581 -1.0549 -1.0183 -1.0012 -1.0008 -0.9530 -0.9350 -0.9301 -0.9014 -0.8671 -0.8624 -0.7414 -0.7209 -0.7113 -0.7092 -0.7053 -0.7015 -0.6856 -0.6373 -0.6228 -0.6088 -0.6075 -0.6007 -0.5509 -0.5332 -0.5163 -0.5159 -0.4145 -0.3873 -0.3852 -0.3289 -0.3064 -0.3036 -0.2860 -0.2537 -0.2503 -0.2385 -0.2164 -0.2153 -0.2064 -0.1931 -0.1752 -0.1507 -0.1490 -0.1440 -0.1400 -0.1389 -0.0560 -0.0501 -0.0439 -0.0289 -0.0122 -0.0004 0.0047 0.0089 0.0169 0.0261 0.0345 0.0591 0.0621 0.0681 0.0829 0.0928 0.1260 0.1315 0.1360 0.1491 0.1584 0.1775 0.1894 0.1939 0.2060 0.2178 0.2723 0.3163 0.3226 0.3275 0.3470 0.3626 0.3642 0.4002 0.4128 0.4204 0.4316 0.4344 0.4348 0.4385 0.4415 0.4671 0.4739 0.5302 0.5747 0.5883 0.6360 0.6380 0.6432 0.6523 0.6587 0.6749 0.6770 0.6822 0.6890 0.6922 0.6955 0.7333 0.7611 0.7812 0.7962 0.8063 0.8448 0.8565 0.8579 0.8616 0.8664 0.9401 0.9461 0.9536 0.9569 0.9693 0.9994 1.0275 1.0341 1.0399 1.0800 1.0877 1.0890 1.0935 1.1023 1.1044 1.1103 1.1122 1.1373 1.1539 1.1577 1.2008 1.2083 1.2632 1.2642 1.2751 1.2786 1.2807 1.2889 1.3165 1.3310 1.3380 1.3400 1.3439 1.3586 1.3707 1.3815 1.3906 1.4040 1.4078 1.4460 1.4744 1.4969 1.5088 1.5234 1.5264 1.5728 1.5933 1.5971 1.6128 1.6227 1.6302 1.6332 1.6357 1.6552 1.6622 1.6629 1.6687 1.6738 1.6840 1.6954 1.7230 1.7311 1.7367 1.7436 1.7495 1.7525 1.7534 1.7626 1.7703 1.7718 1.7758 1.7823 1.7875 1.7893 1.8186 1.8542 1.8638 1.8666 1.9389 2.3462 2.4240 2.4572 2.4604 2.5946 2.9273 3.1242 3.1493 3.5629 3.5698 3.7798 3.8861 3.9058 3.9231 4.1541 4.1916 4.2533 4.2895 4.3003 4.4362 4.4404 4.5356 5.3581 5.4192 5.4986 5.5094 5.5260 5.5714 5.6638 5.9258 5.9303 6.0467 6.1727 6.4178 6.4451 6.5585 6.6966 6.7662 6.8074 6.8340 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5542 -13.5028 -7.3128 -6.9387 -6.3367 -5.8848 -5.3793 -5.3122 -4.4384 -4.0797 -3.6009 -3.5991 -3.2735 -3.0167 -2.9766 -2.9643 -2.9551 -2.8210 -2.7099 -2.7016 -2.6633 -2.6027 -2.4180 -2.4028 -2.3582 -2.2778 -2.2532 -2.2050 -2.1975 -2.0860 -2.0688 -2.0609 -2.0465 -2.0010 -1.8618 -1.8177 -1.8008 -1.7773 -1.7675 -1.7372 -1.7270 -1.7161 -1.7071 -1.6112 -1.5865 -1.5210 -1.4897 -1.4866 -1.4818 -1.4746 -1.4664 -1.4477 -1.4268 -1.3827 -1.3807 -1.3699 -1.3397 -1.3285 -1.3007 -1.2916 -1.2858 -1.2749 -1.2213 -1.2076 -1.1957 -1.1191 -1.0370 -1.0309 -0.9633 -0.9576 -0.9173 -0.9108 -0.9062 -0.9042 -0.8947 -0.8925 -0.8914 -0.8808 -0.8367 -0.7302 -0.7257 -0.6810 -0.6748 -0.6484 -0.6256 -0.6193 -0.6018 -0.5802 -0.5374 -0.5312 -0.5042 -0.5034 -0.4997 -0.4924 -0.4753 -0.4695 -0.4478 -0.4378 -0.3958 -0.3619 -0.3583 -0.2891 -0.2529 -0.2506 -0.2287 -0.2256 -0.2226 -0.2151 -0.1976 -0.1957 -0.1906 -0.1839 -0.1379 -0.1325 -0.1055 -0.0855 -0.0774 -0.0539 -0.0514 -0.0204 -0.0133 0.0031 0.0096 0.0121 0.0138 0.0169 0.0558 0.0618 0.1137 0.1260 0.1381 0.1400 0.1520 0.1618 0.1715 0.1747 0.2029 0.2077 0.2199 0.3128 0.3234 0.3411 0.3469 0.3628 0.3696 0.3760 0.3781 0.3879 0.3900 0.4104 0.4223 0.4240 0.4560 0.4605 0.5182 0.5785 0.5917 0.5985 0.6081 0.6126 0.6262 0.6294 0.6362 0.6368 0.6419 0.6470 0.6641 0.6842 0.7701 0.7818 0.7852 0.7888 0.8291 0.8328 0.8396 0.8595 0.9045 0.9107 0.9142 0.9284 0.9439 0.9606 0.9879 1.0077 1.0119 1.0283 1.0385 1.0447 1.0953 1.1106 1.1313 1.1391 1.1443 1.1567 1.1695 1.1732 1.1805 1.1931 1.2011 1.2079 1.2159 1.2382 1.2596 1.2679 1.2715 1.2785 1.2829 1.2910 1.3047 1.3598 1.3681 1.3783 1.3853 1.3941 1.3978 1.4003 1.4072 1.4341 1.4560 1.4613 1.4846 1.4868 1.4917 1.4942 1.5316 1.5556 1.5580 1.5635 1.5653 1.5715 1.5838 1.5884 1.5945 1.6047 1.6125 1.6170 1.6290 1.6453 1.6526 1.6678 1.6702 1.6767 1.6801 1.6849 1.6880 1.7082 1.7132 1.7488 1.7529 1.7578 1.7601 1.7707 1.7942 1.8509 1.8701 1.8761 1.9081 1.9187 1.9718 2.1469 2.1556 2.1943 2.2008 2.3458 2.3600 2.3856 2.4323 2.4441 2.6216 2.8327 3.3934 3.4189 3.5938 3.6006 3.6351 3.7245 3.9209 4.0724 4.6222 4.6680 4.9519 4.9556 4.9658 5.0030 5.1257 5.2683 5.3768 5.5821 5.7639 6.0482 6.2340 6.4327 6.5280 6.7514 6.8871 6.9160 6.9576 7.0613 7.2101 7.2323 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5541 -13.5027 -7.3149 -6.9357 -6.0070 -5.8636 -5.0674 -5.0040 -4.9959 -4.1812 -4.1678 -4.1320 -3.8117 -3.4975 -3.1505 -3.0862 -2.8424 -2.6711 -2.4971 -2.4444 -2.4233 -2.1997 -2.1773 -2.1755 -2.1681 -2.1182 -2.0882 -2.0656 -2.0364 -2.0318 -2.0044 -1.9858 -1.9517 -1.9137 -1.7818 -1.7764 -1.7567 -1.7510 -1.7136 -1.7112 -1.6965 -1.6388 -1.6239 -1.6181 -1.6077 -1.6027 -1.5898 -1.5724 -1.5412 -1.5377 -1.5232 -1.5152 -1.4793 -1.4741 -1.4719 -1.4655 -1.4263 -1.4017 -1.3952 -1.3728 -1.3183 -1.3157 -1.1822 -1.1772 -1.1556 -1.1481 -1.1220 -1.0585 -1.0538 -1.0193 -1.0030 -1.0009 -0.9473 -0.9333 -0.9314 -0.9015 -0.8681 -0.8633 -0.7394 -0.7289 -0.7091 -0.7082 -0.7064 -0.7031 -0.6868 -0.6399 -0.6236 -0.6103 -0.6059 -0.6007 -0.5427 -0.5298 -0.5165 -0.5156 -0.4195 -0.3869 -0.3854 -0.3286 -0.3082 -0.3009 -0.2865 -0.2549 -0.2483 -0.2377 -0.2167 -0.2152 -0.2069 -0.1928 -0.1757 -0.1515 -0.1478 -0.1453 -0.1395 -0.1380 -0.0543 -0.0491 -0.0457 -0.0287 -0.0156 0.0024 0.0065 0.0092 0.0167 0.0268 0.0348 0.0585 0.0624 0.0669 0.0825 0.0914 0.1258 0.1314 0.1351 0.1480 0.1579 0.1781 0.1902 0.1938 0.2061 0.2194 0.2721 0.3177 0.3216 0.3279 0.3464 0.3625 0.3640 0.4015 0.4149 0.4207 0.4309 0.4345 0.4349 0.4383 0.4423 0.4666 0.4716 0.5284 0.5729 0.5875 0.6336 0.6377 0.6433 0.6555 0.6591 0.6746 0.6774 0.6828 0.6902 0.6933 0.6951 0.7342 0.7614 0.7803 0.7961 0.8059 0.8470 0.8562 0.8586 0.8602 0.8666 0.9402 0.9461 0.9538 0.9586 0.9659 0.9981 1.0278 1.0337 1.0412 1.0785 1.0847 1.0887 1.0939 1.1002 1.1063 1.1105 1.1124 1.1373 1.1522 1.1580 1.2013 1.2084 1.2640 1.2649 1.2769 1.2795 1.2814 1.2907 1.3173 1.3355 1.3386 1.3405 1.3442 1.3540 1.3710 1.3806 1.3901 1.3996 1.4080 1.4457 1.4724 1.4967 1.5087 1.5248 1.5282 1.5732 1.5941 1.5961 1.6090 1.6227 1.6305 1.6334 1.6361 1.6563 1.6616 1.6637 1.6692 1.6736 1.6839 1.6947 1.7220 1.7313 1.7371 1.7440 1.7495 1.7526 1.7534 1.7626 1.7700 1.7728 1.7758 1.7826 1.7873 1.7897 1.8183 1.8544 1.8628 1.8657 1.9376 2.3466 2.4258 2.4563 2.4607 2.5946 2.9197 3.1247 3.1484 3.5660 3.5676 3.7832 3.8887 3.9061 3.9441 4.1556 4.1851 4.2616 4.2896 4.3064 4.4330 4.4412 4.4963 5.3747 5.4294 5.4955 5.5110 5.5247 5.5577 5.7193 5.9210 5.9282 6.0262 6.1555 6.4159 6.4497 6.4975 6.7019 6.7888 6.8128 6.8579 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5456 -13.4992 -7.3111 -6.9413 -6.7307 -5.9523 -5.7104 -4.4099 -3.8680 -3.8601 -3.8590 -3.8536 -3.1443 -3.0723 -3.0709 -3.0640 -2.9437 -2.6256 -2.2587 -2.2574 -2.2401 -2.2395 -2.1322 -2.0775 -2.0765 -2.0718 -2.0698 -2.0685 -2.0434 -2.0292 -2.0251 -2.0015 -2.0012 -1.9621 -1.5440 -1.5222 -1.4042 -1.3750 -1.3354 -1.3353 -1.3282 -1.3092 -1.3091 -1.2153 -1.2147 -1.2121 -1.1602 -1.0222 -1.0212 -1.0182 -1.0140 -0.9981 -0.9438 -0.9432 -0.9322 -0.8636 -0.7105 -0.7041 -0.7027 -0.6931 -0.5893 -0.5572 -0.5007 -0.4977 -0.4967 -0.4946 -0.4047 -0.4026 -0.3976 -0.3907 -0.3846 -0.3836 -0.3820 -0.3753 -0.3750 -0.3701 -0.3221 -0.3194 -0.3034 -0.2823 -0.2541 -0.2532 -0.2520 -0.2469 -0.1825 -0.1822 -0.1820 -0.1809 -0.0536 -0.0518 -0.0510 -0.0403 -0.0225 -0.0214 -0.0181 -0.0162 -0.0127 0.1534 0.1545 0.1836 0.1844 0.2425 0.2497 0.2540 0.2614 0.3162 0.3250 0.3408 0.3436 0.3666 0.3695 0.3758 0.3762 0.3842 0.4580 0.4655 0.4668 0.4716 0.4836 0.4864 0.5694 0.5856 0.5904 0.5916 0.5925 0.5965 0.6000 0.6556 0.6580 0.6673 0.6823 0.7855 0.7940 0.7972 0.8125 0.8130 0.8215 0.8259 0.8366 0.9240 0.9248 1.0113 1.0676 1.1274 1.1412 1.1424 1.1689 1.1738 1.1780 1.1808 1.1928 1.1934 1.1936 1.1944 1.2275 1.2306 1.2334 1.2558 1.2561 1.2724 1.2759 1.2836 1.3219 1.3522 1.3544 1.3571 1.3605 1.3689 1.3696 1.3990 1.4289 1.4300 1.4423 1.4696 1.4726 1.4786 1.4977 1.4999 1.5011 1.5049 1.5410 1.5542 1.5552 1.5582 1.5972 1.5997 1.6019 1.6076 1.6112 1.6343 1.6428 1.6462 1.6511 1.6843 1.6994 1.7003 1.7011 1.7169 1.7573 1.7650 1.8051 1.8116 1.8220 1.8332 1.8448 1.9012 1.9283 1.9349 1.9551 1.9633 1.9654 1.9669 1.9709 1.9715 1.9803 1.9809 2.0015 2.0453 2.0482 2.0499 2.1026 2.1369 2.1725 2.2488 2.2962 2.2981 2.3207 2.3464 2.3474 2.3485 2.3573 2.3653 2.3685 2.3743 2.3779 2.3846 2.3870 2.3999 2.4008 2.4276 2.4280 2.4796 2.5010 2.5027 2.5052 2.5082 2.5093 2.5258 2.5957 2.6244 2.6312 2.6320 2.6508 2.6520 2.6597 2.6608 2.6615 2.6713 2.8004 2.8300 2.8406 2.8726 2.9419 2.9701 3.0402 3.0535 3.0566 3.0876 3.2960 3.5130 3.5260 3.5302 3.5917 3.7526 3.7573 3.7586 3.7729 4.0318 4.0400 4.0500 4.1960 4.3143 5.1642 5.1803 5.2510 5.4190 5.4596 5.4875 5.7278 6.0974 6.5195 6.5418 6.7856 6.8084 6.8460 6.9316 7.0454 7.0636 7.0637 7.1098 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5456 -13.4992 -7.3135 -6.9306 -6.3868 -5.9066 -5.4211 -5.3519 -4.4657 -4.1010 -3.5969 -3.5913 -3.2474 -2.9692 -2.8945 -2.8858 -2.8844 -2.7220 -2.5809 -2.4921 -2.4904 -2.4388 -2.0992 -2.0930 -2.0707 -2.0498 -2.0153 -1.9228 -1.8852 -1.8356 -1.8239 -1.8146 -1.6748 -1.6544 -1.5013 -1.3867 -1.3744 -1.3705 -1.3623 -1.3427 -1.2615 -1.2257 -1.2226 -1.2200 -1.2060 -1.1961 -1.1494 -1.0278 -1.0148 -0.9674 -0.9593 -0.9466 -0.9255 -0.9234 -0.9190 -0.9138 -0.9084 -0.8587 -0.8569 -0.8341 -0.8237 -0.8162 -0.7510 -0.6479 -0.6238 -0.5931 -0.5275 -0.5027 -0.4973 -0.4871 -0.4683 -0.4339 -0.4290 -0.4068 -0.3953 -0.3845 -0.3775 -0.3728 -0.3457 -0.2736 -0.1610 -0.1400 -0.1379 -0.1110 -0.1030 -0.1008 -0.0820 -0.0649 -0.0242 -0.0167 -0.0136 0.0062 0.0216 0.0247 0.0299 0.0322 0.1189 0.1229 0.1499 0.1739 0.2810 0.2911 0.3060 0.3075 0.3134 0.3194 0.3412 0.3424 0.3621 0.3681 0.3743 0.3762 0.4207 0.4407 0.4561 0.4861 0.4889 0.4906 0.5385 0.5451 0.5771 0.5817 0.5854 0.5884 0.6229 0.6392 0.6476 0.6603 0.6646 0.6858 0.7644 0.7841 0.7880 0.8090 0.8147 0.8202 0.8302 0.8623 0.9287 0.9321 0.9342 0.9761 0.9788 0.9861 0.9899 1.0000 1.0195 1.0245 1.0345 1.0409 1.0490 1.0752 1.0878 1.0974 1.1120 1.1815 1.1832 1.1994 1.2047 1.2074 1.2236 1.2529 1.2557 1.2609 1.2673 1.2784 1.3484 1.3515 1.3563 1.3804 1.3936 1.3998 1.4148 1.4230 1.4528 1.4669 1.4959 1.5360 1.5504 1.5533 1.5610 1.5715 1.5938 1.6390 1.6512 1.6530 1.6714 1.6761 1.6894 1.7154 1.7217 1.7482 1.7723 1.7988 1.8028 1.8334 1.8448 1.8460 1.8554 1.8815 1.9037 1.9059 1.9176 1.9451 1.9469 1.9711 1.9728 1.9931 2.0137 2.0197 2.0349 2.0368 2.0427 2.0497 2.0545 2.0571 2.0684 2.0950 2.1403 2.1420 2.1874 2.1903 2.1977 2.2010 2.2123 2.2331 2.2392 2.2446 2.2500 2.2627 2.2661 2.2703 2.2826 2.2892 2.3011 2.3214 2.3536 2.3607 2.3705 2.3925 2.4065 2.4172 2.4175 2.4269 2.4300 2.4377 2.4463 2.4723 2.4742 2.5090 2.5139 2.5176 2.5352 2.5890 2.6342 2.6578 2.6623 2.7048 2.7574 2.7626 2.7753 2.7869 2.7928 2.8877 2.9003 2.9035 2.9580 2.9980 3.1268 3.2967 3.6510 3.7189 3.8082 3.9743 3.9846 4.0079 4.2088 4.4432 4.8186 4.9168 5.0701 5.2013 5.2855 5.2987 5.3793 5.4456 5.5507 5.7432 5.9201 6.1634 6.3260 6.4571 6.7309 6.8591 6.9042 7.0043 7.0453 7.1296 7.3554 7.4145 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5455 -13.5002 -7.3132 -6.9300 -6.0509 -5.8681 -5.1065 -5.0408 -5.0369 -4.1988 -4.1879 -4.1414 -3.8207 -3.4441 -3.1066 -3.0382 -2.6942 -2.5198 -2.3669 -2.2738 -2.2556 -1.8701 -1.8598 -1.8569 -1.8481 -1.8306 -1.7925 -1.7768 -1.7684 -1.7429 -1.7303 -1.6929 -1.6485 -1.6189 -1.3704 -1.3686 -1.3590 -1.3470 -1.3288 -1.3258 -1.2476 -1.2430 -1.2038 -1.1792 -1.1722 -1.1565 -1.1489 -1.1252 -1.1131 -1.1073 -1.0986 -1.0673 -0.9940 -0.9926 -0.9698 -0.9491 -0.9286 -0.9162 -0.9108 -0.8397 -0.7914 -0.7898 -0.7843 -0.7426 -0.7390 -0.7121 -0.6543 -0.6169 -0.5999 -0.5846 -0.4825 -0.4744 -0.4540 -0.4324 -0.4255 -0.3846 -0.3820 -0.3800 -0.3253 -0.3031 -0.2756 -0.2321 -0.2295 -0.2213 -0.1744 -0.1623 -0.0800 -0.0780 -0.0252 -0.0234 0.0089 0.0120 0.0610 0.0613 0.1361 0.1761 0.2043 0.2095 0.2169 0.2286 0.2437 0.2490 0.2662 0.2707 0.2943 0.3466 0.3624 0.3628 0.3670 0.3850 0.3874 0.3920 0.3940 0.4027 0.4421 0.4543 0.5004 0.5791 0.5896 0.5937 0.6130 0.6164 0.6474 0.6561 0.6589 0.6778 0.6790 0.6808 0.7053 0.7068 0.7671 0.7697 0.7941 0.8032 0.8096 0.8225 0.8304 0.8325 0.8353 0.8558 0.8711 0.9315 0.9559 0.9619 0.9674 0.9764 0.9849 0.9943 1.0039 1.0062 1.0140 1.0379 1.0485 1.0616 1.0946 1.0994 1.1023 1.1241 1.2133 1.2242 1.2577 1.2613 1.2811 1.2865 1.3013 1.3061 1.3072 1.3152 1.3279 1.3537 1.3551 1.4074 1.4137 1.4304 1.4325 1.4419 1.4689 1.4985 1.5012 1.5035 1.5080 1.5633 1.5702 1.5725 1.5790 1.5920 1.6009 1.6727 1.7108 1.7134 1.7177 1.7198 1.7357 1.7582 1.7630 1.7670 1.7782 1.7863 1.7912 1.8112 1.8141 1.8570 1.8836 1.8991 1.9036 1.9361 1.9382 1.9464 1.9786 1.9957 2.0003 2.0030 2.0107 2.0151 2.0363 2.0414 2.0496 2.0599 2.0814 2.0841 2.1073 2.1438 2.1477 2.1653 2.2197 2.2329 2.2503 2.2770 2.2976 2.3233 2.3284 2.3380 2.3474 2.3529 2.3621 2.3773 2.3790 2.3803 2.3848 2.3955 2.4177 2.4645 2.4698 2.4766 2.4858 2.4965 2.5040 2.5062 2.5144 2.5228 2.5249 2.5388 2.5458 2.5583 2.5629 2.5858 2.5891 2.6318 2.6411 2.6572 2.8676 2.8841 2.9975 2.9979 3.0208 3.3019 3.5660 3.5914 4.0156 4.0270 4.0728 4.2052 4.2830 4.2995 4.4591 4.5052 4.5205 4.5316 4.5394 4.6951 4.7073 4.7524 5.4760 5.5589 5.6988 5.7415 5.7606 5.7689 5.8579 6.1274 6.1959 6.2004 6.2701 6.5786 6.6451 6.6778 6.7463 6.8226 6.9889 7.0131 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5455 -13.5003 -7.3109 -6.9334 -6.3857 -5.8875 -5.4239 -5.3563 -4.4719 -4.1059 -3.5926 -3.5916 -3.2646 -2.9440 -2.8948 -2.8853 -2.8845 -2.7356 -2.5752 -2.4919 -2.4895 -2.4318 -2.0990 -2.0932 -2.0700 -2.0514 -2.0267 -1.9214 -1.8846 -1.8369 -1.8207 -1.8111 -1.6746 -1.6553 -1.4983 -1.3868 -1.3775 -1.3724 -1.3617 -1.3462 -1.2615 -1.2260 -1.2244 -1.2203 -1.2045 -1.1968 -1.1497 -1.0276 -1.0159 -0.9680 -0.9600 -0.9448 -0.9258 -0.9234 -0.9193 -0.9133 -0.9079 -0.8578 -0.8559 -0.8351 -0.8225 -0.8180 -0.7536 -0.6483 -0.6249 -0.5876 -0.5272 -0.5045 -0.4977 -0.4860 -0.4706 -0.4328 -0.4301 -0.4072 -0.3936 -0.3848 -0.3774 -0.3738 -0.3446 -0.2728 -0.1614 -0.1400 -0.1381 -0.1109 -0.1030 -0.1006 -0.0821 -0.0650 -0.0243 -0.0170 -0.0136 0.0062 0.0233 0.0246 0.0287 0.0325 0.1201 0.1216 0.1489 0.1750 0.2806 0.2910 0.3057 0.3074 0.3142 0.3180 0.3390 0.3441 0.3661 0.3671 0.3729 0.3751 0.4222 0.4398 0.4617 0.4857 0.4892 0.4907 0.5367 0.5449 0.5779 0.5802 0.5851 0.5896 0.6233 0.6383 0.6500 0.6578 0.6638 0.6835 0.7629 0.7842 0.7879 0.8080 0.8192 0.8215 0.8291 0.8624 0.9292 0.9318 0.9340 0.9631 0.9792 0.9877 0.9909 1.0008 1.0224 1.0250 1.0348 1.0361 1.0515 1.0714 1.0904 1.1031 1.1112 1.1790 1.1900 1.2012 1.2028 1.2078 1.2233 1.2528 1.2541 1.2556 1.2713 1.2786 1.3479 1.3504 1.3561 1.3804 1.3929 1.3997 1.4156 1.4271 1.4530 1.4663 1.4956 1.5360 1.5495 1.5542 1.5614 1.5703 1.5958 1.6344 1.6512 1.6517 1.6697 1.6782 1.6886 1.7151 1.7216 1.7488 1.7729 1.7988 1.8030 1.8263 1.8440 1.8462 1.8559 1.8805 1.9040 1.9048 1.9187 1.9440 1.9473 1.9702 1.9721 1.9896 2.0136 2.0183 2.0350 2.0373 2.0398 2.0487 2.0547 2.0583 2.0719 2.0957 2.1351 2.1494 2.1878 2.1908 2.1979 2.2012 2.2124 2.2325 2.2382 2.2437 2.2515 2.2587 2.2693 2.2747 2.2793 2.2886 2.3009 2.3219 2.3526 2.3608 2.3666 2.3928 2.4063 2.4167 2.4179 2.4262 2.4303 2.4378 2.4465 2.4723 2.4763 2.5091 2.5144 2.5190 2.5347 2.5874 2.6347 2.6583 2.6632 2.7045 2.7564 2.7635 2.7754 2.7880 2.7909 2.8825 2.8995 2.9062 2.9552 3.0040 3.1213 3.2985 3.6630 3.7047 3.8075 3.9526 3.9787 4.0099 4.1964 4.4426 4.8370 4.8975 5.0646 5.2014 5.2806 5.2938 5.3074 5.4792 5.5585 5.7334 5.9214 6.1649 6.3077 6.4331 6.7185 6.8720 6.8931 6.9874 7.0737 7.2057 7.3400 7.4053 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5455 -13.5002 -7.3131 -6.9299 -6.0500 -5.8695 -5.1083 -5.0424 -5.0338 -4.1982 -4.1849 -4.1423 -3.8236 -3.4469 -3.0980 -3.0358 -2.7100 -2.5162 -2.3632 -2.2746 -2.2530 -1.8697 -1.8592 -1.8572 -1.8479 -1.8329 -1.7925 -1.7767 -1.7676 -1.7442 -1.7294 -1.6915 -1.6485 -1.6190 -1.3710 -1.3679 -1.3590 -1.3470 -1.3300 -1.3241 -1.2510 -1.2361 -1.2074 -1.1793 -1.1723 -1.1562 -1.1500 -1.1253 -1.1118 -1.1084 -1.1003 -1.0663 -0.9943 -0.9922 -0.9701 -0.9487 -0.9282 -0.9173 -0.9107 -0.8399 -0.7914 -0.7899 -0.7848 -0.7433 -0.7398 -0.7108 -0.6540 -0.6068 -0.6001 -0.5915 -0.4831 -0.4737 -0.4533 -0.4324 -0.4270 -0.3860 -0.3824 -0.3813 -0.3254 -0.3020 -0.2776 -0.2307 -0.2295 -0.2241 -0.1786 -0.1538 -0.0807 -0.0761 -0.0267 -0.0221 0.0096 0.0113 0.0608 0.0613 0.1352 0.1760 0.2038 0.2089 0.2171 0.2300 0.2433 0.2493 0.2663 0.2712 0.2938 0.3460 0.3620 0.3632 0.3662 0.3848 0.3869 0.3932 0.3947 0.4034 0.4437 0.4518 0.5005 0.5789 0.5892 0.5942 0.6090 0.6220 0.6477 0.6555 0.6599 0.6770 0.6790 0.6799 0.7054 0.7084 0.7665 0.7711 0.7931 0.8027 0.8100 0.8243 0.8308 0.8325 0.8357 0.8583 0.8654 0.9260 0.9560 0.9626 0.9683 0.9753 0.9829 0.9961 1.0054 1.0067 1.0140 1.0400 1.0525 1.0598 1.0947 1.1000 1.1024 1.1246 1.2113 1.2244 1.2560 1.2609 1.2815 1.2885 1.3017 1.3065 1.3084 1.3141 1.3280 1.3538 1.3551 1.4068 1.4099 1.4314 1.4327 1.4411 1.4703 1.4989 1.5022 1.5029 1.5078 1.5634 1.5705 1.5716 1.5769 1.5919 1.5984 1.6673 1.7112 1.7143 1.7162 1.7209 1.7330 1.7590 1.7642 1.7676 1.7818 1.7852 1.7918 1.8100 1.8157 1.8585 1.8837 1.8988 1.9049 1.9383 1.9450 1.9464 1.9781 1.9956 1.9992 2.0031 2.0098 2.0129 2.0272 2.0469 2.0497 2.0600 2.0768 2.0859 2.1071 2.1439 2.1495 2.1647 2.2211 2.2331 2.2504 2.2756 2.2980 2.3231 2.3296 2.3389 2.3492 2.3520 2.3613 2.3772 2.3791 2.3804 2.3838 2.3954 2.4175 2.4639 2.4697 2.4771 2.4859 2.4962 2.5041 2.5066 2.5145 2.5234 2.5255 2.5378 2.5460 2.5581 2.5636 2.5821 2.5890 2.6320 2.6411 2.6555 2.8685 2.8882 2.9961 2.9976 3.0187 3.2972 3.5665 3.5907 4.0178 4.0257 4.0758 4.2254 4.2865 4.3001 4.4664 4.5091 4.5131 4.5351 4.5373 4.6845 4.7069 4.7288 5.4790 5.5651 5.7213 5.7438 5.7602 5.7720 5.8865 6.1071 6.1936 6.2010 6.2595 6.5213 6.6427 6.6602 6.7516 6.8490 7.0023 7.0160 the Fermi energy is 2.3115 ev ! total energy = -4875.93689811 Ry Harris-Foulkes estimate = -4875.93689811 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70784.73611193 Ry hartree contribution = 35929.17041128 Ry xc contribution = -2022.11712368 Ry ewald contribution = 32004.06626147 Ry Dispersion Correction = -2.25887479 Ry smearing contrib. (-TS) = -0.06146046 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 79 iterations negative rho (up, down): 6.244E-04 4.932E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000914 0.00035116 0.00786674 atom 2 type 1 force = -0.00039487 0.00000516 0.00782916 atom 3 type 1 force = -0.00009471 0.00006037 0.00603190 atom 4 type 1 force = -0.00001723 0.00001263 0.00725422 atom 5 type 1 force = -0.00062791 0.00052179 -0.01454398 atom 6 type 1 force = -0.00068526 0.00063289 -0.01458607 atom 7 type 1 force = -0.00039392 -0.00053839 0.00107981 atom 8 type 1 force = -0.00015319 -0.00075861 -0.00017293 atom 9 type 1 force = -0.00111712 -0.00021402 0.00117119 atom 10 type 1 force = 0.00036667 0.00226418 -0.00044058 atom 11 type 1 force = -0.00026919 -0.00133871 0.00071282 atom 12 type 1 force = 0.00054840 0.00113637 0.00114430 atom 13 type 1 force = -0.00002380 -0.00037195 0.00784371 atom 14 type 1 force = 0.00024475 0.00002887 0.00782654 atom 15 type 1 force = -0.00011947 -0.00004694 0.00620160 atom 16 type 1 force = -0.00001810 0.00005639 0.00624200 atom 17 type 1 force = -0.00108582 0.00044642 -0.01424218 atom 18 type 1 force = -0.00117203 0.00095266 -0.01394373 atom 19 type 1 force = 0.00007735 -0.00123742 -0.00073799 atom 20 type 1 force = 0.00119359 0.00081328 0.00008969 atom 21 type 1 force = 0.00134488 0.00045467 -0.00158036 atom 22 type 1 force = 0.00181271 -0.00142634 -0.00013303 atom 23 type 1 force = -0.00054073 -0.00091343 0.00076501 atom 24 type 1 force = 0.00127414 0.00168751 -0.00177512 atom 25 type 1 force = -0.00000479 -0.00026588 0.00785588 atom 26 type 1 force = 0.00037874 0.00001110 0.00783199 atom 27 type 1 force = 0.00001967 0.00007202 0.00621312 atom 28 type 1 force = -0.00001227 0.00002458 0.00623025 atom 29 type 1 force = -0.00117272 0.00082678 -0.01374618 atom 30 type 1 force = -0.00076688 0.00072307 -0.01453254 atom 31 type 1 force = 0.00115817 0.00112065 -0.00102826 atom 32 type 1 force = 0.00018973 -0.00039443 0.00002966 atom 33 type 1 force = -0.00033020 -0.00020821 0.00070845 atom 34 type 1 force = -0.00086901 -0.00056780 -0.00087318 atom 35 type 1 force = 0.00079562 -0.00010718 -0.00036816 atom 36 type 1 force = 0.00011789 -0.00118004 -0.00169954 atom 37 type 1 force = -0.00000777 0.00027341 0.00778924 atom 38 type 1 force = -0.00028083 0.00003537 0.00783981 atom 39 type 1 force = 0.00000709 -0.00003639 0.00617110 atom 40 type 1 force = -0.00006133 0.00004468 0.00632903 atom 41 type 1 force = -0.00068830 0.00064273 -0.01394105 atom 42 type 1 force = -0.00110716 0.00013535 -0.01359660 atom 43 type 1 force = -0.00021509 -0.00074750 0.00076871 atom 44 type 1 force = 0.00029057 -0.00094362 -0.00032735 atom 45 type 1 force = 0.00044719 -0.00061727 -0.00092097 atom 46 type 1 force = 0.00114291 -0.00132067 -0.00147164 atom 47 type 1 force = -0.00004956 0.00102292 -0.00008076 atom 48 type 1 force = 0.00012197 0.00009712 -0.00078033 atom 49 type 2 force = -0.00020254 -0.00282130 0.00355292 atom 50 type 2 force = 0.00200704 -0.00331592 -0.00059109 atom 51 type 3 force = 0.00028218 0.00135100 0.00047168 atom 52 type 3 force = 0.00036858 0.00247050 0.00132710 atom 53 type 3 force = -0.00023662 -0.00025937 0.00096398 atom 54 type 3 force = -0.00146229 0.00135579 -0.00002798 Total force = 0.010591 Total SCF correction = 0.000028 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.244E-04 4.932E-04 total stress (Ry/bohr**3) (kbar) P= -27.55 -0.00024763 0.00000008 0.00000582 -36.43 0.01 0.86 0.00000008 -0.00025020 -0.00000361 0.01 -36.81 -0.53 0.00000582 -0.00000361 -0.00006395 0.86 -0.53 -9.41 number of scf cycles = 83 number of bfgs steps = 82 energy old = -4875.9367278033 Ry energy new = -4875.9368981114 Ry CASE: energy _new < energy _old new trust radius = 0.0555675204 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.759471079 3.523282345 5.203548887 Ni 3.514967503 1.764683999 5.210562525 Ni 3.511027674 3.513311627 6.925607621 Ni 1.763018156 1.764203431 6.929337485 Ni 1.738253191 3.548343744 8.589448207 Ni 3.514884816 1.772460553 8.679916935 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.760710898 7.043562599 5.208485891 Ni 3.512098634 5.279856976 5.206159803 Ni 3.506521611 7.048875656 6.934021737 Ni 1.754262787 5.287273229 6.909413949 Ni 1.726989950 7.031828645 8.586050753 Ni 3.505053611 5.282046776 8.609695924 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.268182402 3.519540484 5.211527614 Ni 7.029672635 1.765976531 5.201496163 Ni 7.029612930 3.522229628 6.908983593 Ni 5.257053952 1.767583897 6.926247297 Ni 5.278544634 3.541322773 8.588386296 Ni 7.018236963 1.774227266 8.595615808 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.269185724 7.042057877 5.205880442 Ni 7.027678283 5.283542970 5.203854889 Ni 7.026582446 7.047530845 6.905879737 Ni 5.260116762 5.283913518 6.912244004 Ni 5.288100664 7.019310219 8.583448579 Ni 7.024904198 5.281846298 8.595038015 N 3.520309522 1.561845518 10.663929655 N 2.327181653 2.039686873 11.356314135 H 4.331999930 2.064717363 11.036979527 H 3.672822746 0.548897500 10.796927641 H 2.189662232 1.461488248 12.192850656 H 1.553601160 1.830412214 10.704394700 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001037 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001035 negative rho (up, down): 6.299E-04 4.981E-04 total cpu time spent up to now is 17101.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.519E-04 5.040E-04 total cpu time spent up to now is 17123.7 secs total energy = -4875.93685325 Ry Harris-Foulkes estimate = -4875.93718616 Ry estimated scf accuracy < 0.00147745 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 4.5 negative rho (up, down): 6.553E-04 5.098E-04 total cpu time spent up to now is 17134.8 secs total energy = -4875.93463408 Ry Harris-Foulkes estimate = -4875.93926868 Ry estimated scf accuracy < 0.29771017 Ry total magnetization = 29.86 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 4.6 negative rho (up, down): 6.671E-04 5.228E-04 total cpu time spent up to now is 17146.9 secs total energy = -4875.93603908 Ry Harris-Foulkes estimate = -4875.93806331 Ry estimated scf accuracy < 0.19517009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 1.3 negative rho (up, down): 6.789E-04 5.368E-04 total cpu time spent up to now is 17154.2 secs total energy = -4875.93691019 Ry Harris-Foulkes estimate = -4875.93726130 Ry estimated scf accuracy < 0.01337773 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 1.0 negative rho (up, down): 6.642E-04 5.226E-04 total cpu time spent up to now is 17161.2 secs total energy = -4875.93705827 Ry Harris-Foulkes estimate = -4875.93712618 Ry estimated scf accuracy < 0.00096340 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 1.1 negative rho (up, down): 6.325E-04 4.942E-04 total cpu time spent up to now is 17168.6 secs total energy = -4875.93702560 Ry Harris-Foulkes estimate = -4875.93717098 Ry estimated scf accuracy < 0.00230878 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 negative rho (up, down): 6.307E-04 4.935E-04 total cpu time spent up to now is 17176.4 secs total energy = -4875.93707962 Ry Harris-Foulkes estimate = -4875.93713187 Ry estimated scf accuracy < 0.00082986 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 1.0 negative rho (up, down): 6.284E-04 4.927E-04 total cpu time spent up to now is 17183.6 secs total energy = -4875.93710715 Ry Harris-Foulkes estimate = -4875.93711605 Ry estimated scf accuracy < 0.00014655 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 1.0 negative rho (up, down): 6.267E-04 4.925E-04 total cpu time spent up to now is 17190.7 secs total energy = -4875.93710712 Ry Harris-Foulkes estimate = -4875.93712372 Ry estimated scf accuracy < 0.00030266 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 1.0 negative rho (up, down): 6.264E-04 4.924E-04 total cpu time spent up to now is 17197.9 secs total energy = -4875.93711373 Ry Harris-Foulkes estimate = -4875.93711996 Ry estimated scf accuracy < 0.00009283 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.925E-04 total cpu time spent up to now is 17204.9 secs total energy = -4875.93711698 Ry Harris-Foulkes estimate = -4875.93711907 Ry estimated scf accuracy < 0.00003403 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.89E-09, avg # of iterations = 2.0 negative rho (up, down): 6.250E-04 4.926E-04 total cpu time spent up to now is 17212.8 secs total energy = -4875.93711401 Ry Harris-Foulkes estimate = -4875.93712227 Ry estimated scf accuracy < 0.00025907 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.929E-04 total cpu time spent up to now is 17220.1 secs total energy = -4875.93711146 Ry Harris-Foulkes estimate = -4875.93712614 Ry estimated scf accuracy < 0.00152406 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.244E-04 4.928E-04 total cpu time spent up to now is 17227.2 secs total energy = -4875.93711793 Ry Harris-Foulkes estimate = -4875.93712074 Ry estimated scf accuracy < 0.00013375 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.89E-09, avg # of iterations = 1.0 negative rho (up, down): 6.241E-04 4.931E-04 total cpu time spent up to now is 17234.3 secs total energy = -4875.93711920 Ry Harris-Foulkes estimate = -4875.93712040 Ry estimated scf accuracy < 0.00002921 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.91E-09, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.931E-04 total cpu time spent up to now is 17241.4 secs total energy = -4875.93711959 Ry Harris-Foulkes estimate = -4875.93712038 Ry estimated scf accuracy < 0.00001341 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 1.0 negative rho (up, down): 6.239E-04 4.931E-04 total cpu time spent up to now is 17248.5 secs total energy = -4875.93711979 Ry Harris-Foulkes estimate = -4875.93712009 Ry estimated scf accuracy < 0.00000527 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 negative rho (up, down): 6.238E-04 4.931E-04 total cpu time spent up to now is 17255.6 secs total energy = -4875.93711988 Ry Harris-Foulkes estimate = -4875.93712008 Ry estimated scf accuracy < 0.00000438 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.87E-10, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.933E-04 total cpu time spent up to now is 17262.6 secs total energy = -4875.93711990 Ry Harris-Foulkes estimate = -4875.93712011 Ry estimated scf accuracy < 0.00000436 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.83E-10, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.933E-04 total cpu time spent up to now is 17269.8 secs total energy = -4875.93712000 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 2.2 negative rho (up, down): 6.236E-04 4.933E-04 total cpu time spent up to now is 17277.8 secs total energy = -4875.93712000 Ry Harris-Foulkes estimate = -4875.93712005 Ry estimated scf accuracy < 0.00000071 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 1.4 negative rho (up, down): 6.236E-04 4.932E-04 total cpu time spent up to now is 17285.5 secs total energy = -4875.93712001 Ry Harris-Foulkes estimate = -4875.93712005 Ry estimated scf accuracy < 0.00000078 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.932E-04 total cpu time spent up to now is 17292.7 secs total energy = -4875.93712002 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.932E-04 total cpu time spent up to now is 17299.8 secs total energy = -4875.93712002 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000092 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.931E-04 total cpu time spent up to now is 17307.1 secs total energy = -4875.93712001 Ry Harris-Foulkes estimate = -4875.93712005 Ry estimated scf accuracy < 0.00000210 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.931E-04 total cpu time spent up to now is 17314.2 secs total energy = -4875.93712001 Ry Harris-Foulkes estimate = -4875.93712005 Ry estimated scf accuracy < 0.00000261 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.931E-04 total cpu time spent up to now is 17321.3 secs total energy = -4875.93712003 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.931E-04 total cpu time spent up to now is 17328.5 secs total energy = -4875.93712003 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.931E-04 total cpu time spent up to now is 17335.6 secs total energy = -4875.93712003 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.931E-04 total cpu time spent up to now is 17342.7 secs total energy = -4875.93712003 Ry Harris-Foulkes estimate = -4875.93712003 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.08E-12, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.930E-04 total cpu time spent up to now is 17349.8 secs total energy = -4875.93712003 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.930E-04 total cpu time spent up to now is 17356.8 secs total energy = -4875.93712003 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.930E-04 total cpu time spent up to now is 17363.8 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.14E-12, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.930E-04 total cpu time spent up to now is 17370.8 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.14E-12, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.930E-04 total cpu time spent up to now is 17377.9 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 8.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.930E-04 total cpu time spent up to now is 17385.1 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.930E-04 total cpu time spent up to now is 17392.1 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.930E-04 total cpu time spent up to now is 17399.2 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.93E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.930E-04 total cpu time spent up to now is 17406.4 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 5.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.93E-13, avg # of iterations = 1.3 negative rho (up, down): 6.237E-04 4.930E-04 total cpu time spent up to now is 17414.0 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.930E-04 total cpu time spent up to now is 17421.2 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.930E-04 total cpu time spent up to now is 17428.4 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.930E-04 total cpu time spent up to now is 17435.5 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.70E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.930E-04 total cpu time spent up to now is 17442.5 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.70E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.930E-04 total cpu time spent up to now is 17449.6 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 7.1E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.930E-04 total cpu time spent up to now is 17456.7 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.930E-04 total cpu time spent up to now is 17463.8 secs total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.44E-13, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.930E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 2 charge: 7.6777 magn: 0.7318 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6632 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6665 constr: 0.0000 atom: 5 charge: 7.6874 magn: 0.6280 constr: 0.0000 atom: 6 charge: 7.6874 magn: 0.6321 constr: 0.0000 atom: 7 charge: 7.6931 magn: 0.6203 constr: 0.0000 atom: 8 charge: 7.6930 magn: 0.6332 constr: 0.0000 atom: 9 charge: 7.6885 magn: 0.6444 constr: 0.0000 atom: 10 charge: 7.6867 magn: 0.6477 constr: 0.0000 atom: 11 charge: 7.6830 magn: 0.7168 constr: 0.0000 atom: 12 charge: 7.6620 magn: 0.5871 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6626 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6554 constr: 0.0000 atom: 17 charge: 7.6873 magn: 0.6294 constr: 0.0000 atom: 18 charge: 7.6875 magn: 0.6189 constr: 0.0000 atom: 19 charge: 7.6933 magn: 0.6203 constr: 0.0000 atom: 20 charge: 7.6930 magn: 0.6344 constr: 0.0000 atom: 21 charge: 7.6874 magn: 0.6551 constr: 0.0000 atom: 22 charge: 7.6899 magn: 0.6476 constr: 0.0000 atom: 23 charge: 7.6768 magn: 0.7043 constr: 0.0000 atom: 24 charge: 7.6792 magn: 0.7034 constr: 0.0000 atom: 25 charge: 7.6776 magn: 0.7330 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7315 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6630 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6566 constr: 0.0000 atom: 29 charge: 7.6874 magn: 0.6194 constr: 0.0000 atom: 30 charge: 7.6874 magn: 0.6331 constr: 0.0000 atom: 31 charge: 7.6935 magn: 0.6196 constr: 0.0000 atom: 32 charge: 7.6925 magn: 0.6359 constr: 0.0000 atom: 33 charge: 7.6904 magn: 0.6470 constr: 0.0000 atom: 34 charge: 7.6900 magn: 0.6453 constr: 0.0000 atom: 35 charge: 7.6791 magn: 0.7105 constr: 0.0000 atom: 36 charge: 7.6766 magn: 0.6870 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7335 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7325 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6621 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6542 constr: 0.0000 atom: 41 charge: 7.6875 magn: 0.6208 constr: 0.0000 atom: 42 charge: 7.6873 magn: 0.6207 constr: 0.0000 atom: 43 charge: 7.6932 magn: 0.6188 constr: 0.0000 atom: 44 charge: 7.6924 magn: 0.6339 constr: 0.0000 atom: 45 charge: 7.6903 magn: 0.6482 constr: 0.0000 atom: 46 charge: 7.6910 magn: 0.6480 constr: 0.0000 atom: 47 charge: 7.6807 magn: 0.7060 constr: 0.0000 atom: 48 charge: 7.6800 magn: 0.7190 constr: 0.0000 atom: 49 charge: 0.8820 magn: 0.0037 constr: 0.0000 atom: 50 charge: 0.4238 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.1942 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5616 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0848 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.2648 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 17470.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5580 -13.4978 -7.3131 -6.9437 -6.6828 -5.9526 -5.6785 -4.3797 -3.8611 -3.8509 -3.8502 -3.8438 -3.1764 -3.0945 -3.0914 -3.0848 -2.9950 -2.7321 -2.5969 -2.5903 -2.5847 -2.5845 -2.4102 -2.3798 -2.3770 -2.3253 -2.3250 -2.3125 -2.2716 -2.2712 -2.1862 -2.1856 -2.1823 -2.1087 -1.9320 -1.9204 -1.9169 -1.8812 -1.8810 -1.7076 -1.6466 -1.6458 -1.6448 -1.5802 -1.5320 -1.5311 -1.5276 -1.5095 -1.5091 -1.4948 -1.3889 -1.3867 -1.3818 -1.3771 -1.3661 -1.3535 -1.1856 -1.0921 -1.0903 -1.0879 -1.0858 -1.0848 -1.0840 -1.0791 -1.0749 -0.9465 -0.9443 -0.9421 -0.9401 -0.9387 -0.9361 -0.9264 -0.9246 -0.9203 -0.9113 -0.8634 -0.8603 -0.8579 -0.8560 -0.8361 -0.8356 -0.8308 -0.8152 -0.7366 -0.7363 -0.7351 -0.7323 -0.6609 -0.6304 -0.5617 -0.5600 -0.5589 -0.5374 -0.5052 -0.5036 -0.4998 -0.4868 -0.3689 -0.3659 -0.3653 -0.3593 -0.3269 -0.3098 -0.3076 -0.2949 -0.2843 -0.2199 -0.2134 -0.2083 -0.2072 -0.2027 -0.1985 -0.1958 -0.1943 -0.1422 -0.1367 -0.1351 -0.1288 -0.1001 -0.0897 -0.0857 -0.0794 -0.0766 0.0105 0.0144 0.0230 0.0254 0.0304 0.0357 0.0543 0.0712 0.1724 0.1733 0.1767 0.1980 0.2127 0.2131 0.3667 0.3719 0.3768 0.3966 0.4131 0.4536 0.4753 0.4759 0.4759 0.4761 0.4864 0.4942 0.5310 0.5352 0.5385 0.5475 0.5572 0.5657 0.5662 0.5817 0.5820 0.6453 0.6459 0.6681 0.6930 0.6975 0.7007 0.7328 0.7510 0.7526 0.7542 0.7654 0.7845 0.7898 0.7903 0.7915 0.8017 0.8227 0.8255 0.8558 0.8581 0.8654 0.8815 0.8841 0.8848 0.8927 0.8945 0.9488 0.9647 0.9661 0.9693 0.9884 0.9950 0.9957 1.0044 1.0201 1.0467 1.0488 1.0513 1.0575 1.1113 1.1466 1.1589 1.1666 1.1987 1.2019 1.2204 1.2220 1.2250 1.2259 1.2282 1.2309 1.2331 1.2379 1.3271 1.3788 1.3843 1.3902 1.4020 1.4185 1.4207 1.4221 1.4524 1.4850 1.4965 1.5333 1.5352 1.5617 1.5697 1.5701 1.5718 1.5821 1.5866 1.5879 1.6245 1.6249 1.6448 1.6552 1.6577 1.7159 1.7200 1.7238 1.7357 1.7373 1.7409 1.7459 1.7497 1.7533 1.7544 1.7728 1.8468 1.8485 1.8529 1.8539 1.8640 1.8655 1.8694 1.8709 1.8931 1.8952 1.9596 2.1311 2.1330 2.4667 2.4749 2.4790 2.5193 2.5229 2.5318 2.5408 2.6487 3.0993 3.1094 3.1113 3.1237 3.2031 3.2539 3.2680 3.2852 3.2886 3.5977 3.6067 3.6160 3.8320 4.2844 5.1348 5.1458 5.1674 5.1928 5.2317 5.2733 5.5098 6.1057 6.4079 6.5585 6.7003 6.7218 6.7416 6.8309 6.8633 6.8635 6.9080 7.0529 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5580 -13.4978 -7.3156 -6.9355 -6.3377 -5.9193 -5.3774 -5.3083 -4.4326 -4.0770 -3.6043 -3.5982 -3.2570 -3.0353 -2.9757 -2.9660 -2.9550 -2.8081 -2.7111 -2.7020 -2.6604 -2.6137 -2.4184 -2.4016 -2.3615 -2.2790 -2.2448 -2.2028 -2.1953 -2.0873 -2.0684 -2.0615 -2.0467 -2.0076 -1.8657 -1.8171 -1.8003 -1.7772 -1.7672 -1.7383 -1.7234 -1.7150 -1.7051 -1.6126 -1.5827 -1.5206 -1.4892 -1.4858 -1.4824 -1.4765 -1.4691 -1.4470 -1.4273 -1.3837 -1.3815 -1.3693 -1.3389 -1.3294 -1.3024 -1.2901 -1.2870 -1.2751 -1.2209 -1.2079 -1.1962 -1.1207 -1.0384 -1.0328 -0.9638 -0.9580 -0.9178 -0.9099 -0.9077 -0.9045 -0.8959 -0.8936 -0.8910 -0.8813 -0.8379 -0.7277 -0.7244 -0.6822 -0.6774 -0.6493 -0.6271 -0.6211 -0.6028 -0.5789 -0.5408 -0.5273 -0.5064 -0.5047 -0.5022 -0.4912 -0.4778 -0.4666 -0.4493 -0.4374 -0.3954 -0.3632 -0.3596 -0.2913 -0.2523 -0.2492 -0.2284 -0.2274 -0.2217 -0.2147 -0.2000 -0.1979 -0.1922 -0.1820 -0.1408 -0.1311 -0.1091 -0.0858 -0.0796 -0.0556 -0.0523 -0.0235 -0.0127 0.0018 0.0067 0.0106 0.0126 0.0189 0.0519 0.0647 0.1129 0.1247 0.1383 0.1395 0.1472 0.1594 0.1706 0.1735 0.2005 0.2031 0.2189 0.3128 0.3229 0.3396 0.3468 0.3617 0.3681 0.3768 0.3794 0.3863 0.3873 0.4104 0.4188 0.4238 0.4531 0.4549 0.5204 0.5780 0.5815 0.5960 0.6063 0.6118 0.6246 0.6264 0.6334 0.6353 0.6400 0.6474 0.6613 0.6866 0.7689 0.7796 0.7853 0.7872 0.8295 0.8326 0.8414 0.8479 0.9038 0.9085 0.9103 0.9267 0.9412 0.9595 0.9861 1.0036 1.0075 1.0310 1.0342 1.0436 1.0946 1.1090 1.1308 1.1373 1.1422 1.1556 1.1677 1.1690 1.1781 1.1923 1.1993 1.2065 1.2210 1.2356 1.2589 1.2664 1.2696 1.2781 1.2813 1.2895 1.3025 1.3593 1.3670 1.3796 1.3836 1.3919 1.3951 1.3991 1.4057 1.4353 1.4530 1.4543 1.4827 1.4854 1.4898 1.4917 1.5307 1.5529 1.5557 1.5621 1.5631 1.5689 1.5828 1.5880 1.5914 1.6018 1.6103 1.6141 1.6285 1.6445 1.6495 1.6674 1.6694 1.6757 1.6782 1.6823 1.6868 1.7095 1.7110 1.7467 1.7510 1.7561 1.7576 1.7681 1.7905 1.8502 1.8672 1.8731 1.9063 1.9127 1.9695 2.1460 2.1515 2.1920 2.1996 2.3489 2.3516 2.3932 2.4301 2.4356 2.6226 2.8284 3.3772 3.4329 3.5841 3.6145 3.6369 3.7358 3.9286 4.0712 4.6021 4.6845 4.9473 4.9559 4.9694 5.0098 5.1966 5.2392 5.3767 5.5885 5.7436 6.0475 6.2765 6.4478 6.5354 6.7711 6.8478 6.9034 6.9624 7.0375 7.1946 7.2299 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5578 -13.4988 -7.3153 -6.9352 -6.0105 -5.8772 -5.0660 -5.0025 -4.9981 -4.1826 -4.1700 -4.1306 -3.8104 -3.4948 -3.1574 -3.0893 -2.8259 -2.6706 -2.4987 -2.4428 -2.4254 -2.1989 -2.1769 -2.1750 -2.1679 -2.1209 -2.0892 -2.0646 -2.0362 -2.0313 -2.0029 -1.9882 -1.9534 -1.9151 -1.7817 -1.7767 -1.7561 -1.7502 -1.7136 -1.7133 -1.6959 -1.6351 -1.6258 -1.6197 -1.6081 -1.6031 -1.5861 -1.5697 -1.5432 -1.5399 -1.5247 -1.5126 -1.4804 -1.4759 -1.4735 -1.4665 -1.4277 -1.4005 -1.3946 -1.3731 -1.3184 -1.3177 -1.1817 -1.1790 -1.1553 -1.1500 -1.1239 -1.0583 -1.0554 -1.0198 -1.0025 -1.0012 -0.9529 -0.9363 -0.9314 -0.9031 -0.8678 -0.8639 -0.7393 -0.7206 -0.7127 -0.7095 -0.7068 -0.7028 -0.6868 -0.6372 -0.6242 -0.6091 -0.6063 -0.6013 -0.5482 -0.5307 -0.5180 -0.5175 -0.4136 -0.3887 -0.3862 -0.3291 -0.3059 -0.3036 -0.2870 -0.2544 -0.2515 -0.2401 -0.2188 -0.2172 -0.2084 -0.1930 -0.1759 -0.1516 -0.1503 -0.1452 -0.1419 -0.1406 -0.0563 -0.0526 -0.0461 -0.0308 -0.0119 -0.0000 0.0047 0.0081 0.0165 0.0263 0.0317 0.0582 0.0606 0.0664 0.0819 0.0922 0.1244 0.1301 0.1335 0.1482 0.1570 0.1768 0.1873 0.1922 0.2042 0.2159 0.2715 0.3147 0.3204 0.3269 0.3455 0.3611 0.3628 0.3990 0.4115 0.4196 0.4306 0.4327 0.4332 0.4375 0.4404 0.4650 0.4720 0.5282 0.5735 0.5875 0.6338 0.6362 0.6416 0.6513 0.6564 0.6729 0.6754 0.6808 0.6871 0.6907 0.6935 0.7314 0.7606 0.7794 0.7941 0.8047 0.8425 0.8549 0.8563 0.8593 0.8643 0.9382 0.9446 0.9519 0.9562 0.9661 0.9974 1.0258 1.0326 1.0375 1.0784 1.0865 1.0867 1.0916 1.1004 1.1025 1.1085 1.1103 1.1356 1.1520 1.1560 1.1993 1.2064 1.2613 1.2624 1.2735 1.2769 1.2791 1.2861 1.3151 1.3294 1.3365 1.3388 1.3423 1.3568 1.3691 1.3795 1.3887 1.4020 1.4064 1.4441 1.4720 1.4951 1.5073 1.5214 1.5243 1.5710 1.5916 1.5950 1.6109 1.6203 1.6281 1.6311 1.6341 1.6534 1.6604 1.6611 1.6671 1.6722 1.6815 1.6937 1.7207 1.7298 1.7347 1.7416 1.7473 1.7509 1.7516 1.7604 1.7680 1.7695 1.7735 1.7799 1.7850 1.7872 1.8165 1.8520 1.8617 1.8644 1.9355 2.3439 2.4217 2.4560 2.4587 2.5913 2.9243 3.1228 3.1466 3.5623 3.5677 3.7773 3.8848 3.9039 3.9203 4.1515 4.1877 4.2508 4.2873 4.2974 4.4352 4.4394 4.5316 5.3573 5.4196 5.4966 5.5084 5.5235 5.5691 5.6614 5.9251 5.9290 6.0455 6.1695 6.4168 6.4426 6.5574 6.6987 6.7646 6.8054 6.8315 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5579 -13.4988 -7.3130 -6.9382 -6.3365 -5.9022 -5.3800 -5.3121 -4.4384 -4.0815 -3.6003 -3.5985 -3.2737 -3.0142 -2.9757 -2.9635 -2.9553 -2.8173 -2.7105 -2.7019 -2.6625 -2.6011 -2.4181 -2.4025 -2.3578 -2.2784 -2.2528 -2.2045 -2.1972 -2.0876 -2.0696 -2.0616 -2.0468 -2.0010 -1.8623 -1.8178 -1.8002 -1.7773 -1.7673 -1.7380 -1.7272 -1.7166 -1.7067 -1.6118 -1.5866 -1.5221 -1.4896 -1.4862 -1.4819 -1.4758 -1.4673 -1.4472 -1.4272 -1.3837 -1.3815 -1.3704 -1.3393 -1.3284 -1.3015 -1.2922 -1.2864 -1.2759 -1.2227 -1.2080 -1.1963 -1.1208 -1.0383 -1.0324 -0.9646 -0.9587 -0.9172 -0.9100 -0.9068 -0.9042 -0.8956 -0.8937 -0.8917 -0.8823 -0.8378 -0.7292 -0.7251 -0.6821 -0.6759 -0.6489 -0.6272 -0.6177 -0.6023 -0.5758 -0.5384 -0.5319 -0.5049 -0.5037 -0.5006 -0.4929 -0.4768 -0.4706 -0.4488 -0.4391 -0.3959 -0.3615 -0.3591 -0.2907 -0.2522 -0.2502 -0.2293 -0.2263 -0.2234 -0.2160 -0.1984 -0.1973 -0.1919 -0.1849 -0.1383 -0.1327 -0.1060 -0.0860 -0.0781 -0.0549 -0.0524 -0.0212 -0.0146 0.0017 0.0084 0.0103 0.0128 0.0160 0.0542 0.0599 0.1118 0.1245 0.1371 0.1389 0.1506 0.1602 0.1703 0.1735 0.2006 0.2056 0.2190 0.3119 0.3222 0.3397 0.3452 0.3620 0.3684 0.3746 0.3765 0.3860 0.3884 0.4085 0.4202 0.4220 0.4545 0.4590 0.5167 0.5775 0.5903 0.5971 0.6063 0.6104 0.6249 0.6279 0.6341 0.6350 0.6397 0.6452 0.6618 0.6830 0.7678 0.7797 0.7835 0.7869 0.8272 0.8310 0.8383 0.8577 0.9029 0.9094 0.9126 0.9267 0.9418 0.9589 0.9858 1.0056 1.0098 1.0263 1.0372 1.0427 1.0935 1.1087 1.1297 1.1371 1.1424 1.1548 1.1681 1.1716 1.1790 1.1916 1.2000 1.2058 1.2139 1.2358 1.2576 1.2666 1.2697 1.2769 1.2811 1.2893 1.3025 1.3580 1.3660 1.3762 1.3838 1.3919 1.3957 1.3986 1.4054 1.4330 1.4543 1.4595 1.4831 1.4850 1.4899 1.4926 1.5300 1.5538 1.5559 1.5617 1.5633 1.5696 1.5818 1.5863 1.5927 1.6027 1.6105 1.6151 1.6265 1.6431 1.6505 1.6661 1.6685 1.6746 1.6778 1.6825 1.6868 1.7064 1.7110 1.7470 1.7511 1.7562 1.7580 1.7691 1.7918 1.8482 1.8683 1.8741 1.9062 1.9156 1.9695 2.1452 2.1539 2.1924 2.1988 2.3438 2.3577 2.3831 2.4299 2.4413 2.6182 2.8304 3.3917 3.4159 3.5911 3.5977 3.6345 3.7202 3.9184 4.0683 4.6205 4.6658 4.9500 4.9542 4.9648 5.0009 5.1229 5.2648 5.3748 5.5801 5.7632 6.0480 6.2338 6.4339 6.5255 6.7489 6.8874 6.9156 6.9578 7.0571 7.2080 7.2302 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5578 -13.4987 -7.3152 -6.9351 -6.0093 -5.8789 -5.0677 -5.0038 -4.9955 -4.1809 -4.1683 -4.1314 -3.8132 -3.4972 -3.1491 -3.0876 -2.8388 -2.6676 -2.4969 -2.4441 -2.4227 -2.1990 -2.1769 -2.1750 -2.1680 -2.1188 -2.0896 -2.0664 -2.0357 -2.0309 -2.0048 -1.9857 -1.9534 -1.9152 -1.7816 -1.7766 -1.7560 -1.7505 -1.7146 -1.7121 -1.6961 -1.6373 -1.6236 -1.6172 -1.6075 -1.6029 -1.5889 -1.5713 -1.5423 -1.5391 -1.5248 -1.5148 -1.4805 -1.4759 -1.4732 -1.4666 -1.4270 -1.4014 -1.3948 -1.3731 -1.3193 -1.3163 -1.1830 -1.1774 -1.1554 -1.1490 -1.1239 -1.0593 -1.0540 -1.0206 -1.0039 -1.0018 -0.9472 -0.9346 -0.9328 -0.9032 -0.8693 -0.8644 -0.7367 -0.7289 -0.7105 -0.7095 -0.7071 -0.7044 -0.6882 -0.6399 -0.6250 -0.6101 -0.6052 -0.6012 -0.5427 -0.5245 -0.5180 -0.5168 -0.4193 -0.3882 -0.3865 -0.3288 -0.3078 -0.3005 -0.2876 -0.2559 -0.2494 -0.2394 -0.2187 -0.2169 -0.2088 -0.1928 -0.1764 -0.1526 -0.1492 -0.1471 -0.1408 -0.1397 -0.0554 -0.0517 -0.0472 -0.0302 -0.0142 0.0018 0.0050 0.0092 0.0163 0.0265 0.0320 0.0574 0.0610 0.0660 0.0818 0.0908 0.1241 0.1299 0.1329 0.1469 0.1561 0.1776 0.1886 0.1918 0.2042 0.2172 0.2714 0.3158 0.3197 0.3273 0.3448 0.3610 0.3627 0.4000 0.4145 0.4187 0.4298 0.4327 0.4332 0.4372 0.4412 0.4648 0.4699 0.5267 0.5724 0.5863 0.6316 0.6360 0.6416 0.6538 0.6574 0.6730 0.6756 0.6810 0.6885 0.6914 0.6933 0.7323 0.7609 0.7787 0.7947 0.8038 0.8445 0.8542 0.8568 0.8582 0.8648 0.9386 0.9441 0.9521 0.9570 0.9639 0.9961 1.0260 1.0320 1.0390 1.0771 1.0831 1.0872 1.0918 1.0982 1.1044 1.1087 1.1107 1.1359 1.1501 1.1562 1.1997 1.2065 1.2621 1.2630 1.2749 1.2777 1.2793 1.2886 1.3157 1.3340 1.3372 1.3388 1.3425 1.3523 1.3694 1.3787 1.3883 1.3984 1.4063 1.4439 1.4701 1.4949 1.5070 1.5229 1.5258 1.5713 1.5923 1.5942 1.6070 1.6203 1.6286 1.6311 1.6345 1.6546 1.6597 1.6620 1.6675 1.6719 1.6816 1.6926 1.7199 1.7299 1.7350 1.7422 1.7473 1.7509 1.7516 1.7604 1.7678 1.7706 1.7736 1.7802 1.7847 1.7875 1.8164 1.8520 1.8605 1.8638 1.9344 2.3441 2.4236 2.4551 2.4592 2.5911 2.9171 3.1229 3.1461 3.5647 3.5661 3.7801 3.8872 3.9042 3.9405 4.1528 4.1815 4.2593 4.2875 4.3038 4.4322 4.4403 4.4935 5.3743 5.4269 5.4941 5.5087 5.5225 5.5553 5.7166 5.9200 5.9272 6.0261 6.1538 6.4147 6.4479 6.4969 6.7027 6.7872 6.8104 6.8571 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5492 -13.4951 -7.3110 -6.9411 -6.7304 -5.9650 -5.7158 -4.4121 -3.8674 -3.8596 -3.8590 -3.8527 -3.1421 -3.0733 -3.0701 -3.0638 -2.9444 -2.6174 -2.2575 -2.2564 -2.2390 -2.2388 -2.1312 -2.0774 -2.0763 -2.0732 -2.0714 -2.0695 -2.0452 -2.0284 -2.0245 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1.3530 1.3555 1.3587 1.3672 1.3683 1.3969 1.4268 1.4286 1.4404 1.4682 1.4715 1.4767 1.4958 1.4979 1.4993 1.5033 1.5389 1.5523 1.5529 1.5564 1.5947 1.5978 1.5993 1.6074 1.6092 1.6334 1.6403 1.6446 1.6497 1.6818 1.6978 1.6987 1.6994 1.7135 1.7556 1.7633 1.8028 1.8108 1.8209 1.8315 1.8429 1.8999 1.9276 1.9332 1.9543 1.9621 1.9642 1.9650 1.9698 1.9708 1.9787 1.9797 1.9998 2.0434 2.0464 2.0482 2.1004 2.1350 2.1712 2.2473 2.2937 2.2957 2.3187 2.3444 2.3453 2.3469 2.3556 2.3638 2.3664 2.3721 2.3762 2.3825 2.3848 2.3979 2.3988 2.4258 2.4262 2.4780 2.4994 2.5006 2.5030 2.5059 2.5072 2.5234 2.5960 2.6237 2.6288 2.6300 2.6483 2.6496 2.6579 2.6588 2.6599 2.6689 2.8002 2.8281 2.8391 2.8699 2.9406 2.9683 3.0381 3.0509 3.0542 3.0843 3.2924 3.5119 3.5245 3.5288 3.5896 3.7515 3.7557 3.7569 3.7712 4.0293 4.0374 4.0473 4.1915 4.3115 5.1644 5.1801 5.2523 5.4160 5.4560 5.4835 5.7256 6.0986 6.5195 6.5402 6.7852 6.8087 6.8442 6.9308 7.0458 7.0619 7.0620 7.1108 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5492 -13.4951 -7.3136 -6.9301 -6.3867 -5.9233 -5.4221 -5.3519 -4.4659 -4.1030 -3.5960 -3.5909 -3.2484 -2.9655 -2.8945 -2.8853 -2.8839 -2.7196 -2.5790 -2.4921 -2.4901 -2.4370 -2.0992 -2.0932 -2.0715 -2.0494 -2.0153 -1.9232 -1.8848 -1.8352 -1.8243 -1.8161 -1.6755 -1.6549 -1.5014 -1.3860 -1.3747 -1.3699 -1.3632 -1.3431 -1.2606 -1.2256 -1.2238 -1.2201 -1.2059 -1.1968 -1.1499 -1.0286 -1.0152 -0.9674 -0.9588 -0.9463 -0.9256 -0.9236 -0.9187 -0.9129 -0.9087 -0.8584 -0.8571 -0.8353 -0.8240 -0.8165 -0.7522 -0.6481 -0.6240 -0.5828 -0.5287 -0.5034 -0.4969 -0.4878 -0.4690 -0.4344 -0.4297 -0.4079 -0.3959 -0.3857 -0.3768 -0.3722 -0.3469 -0.2747 -0.1617 -0.1407 -0.1385 -0.1106 -0.1026 -0.1011 -0.0823 -0.0659 -0.0253 -0.0181 -0.0141 0.0045 0.0201 0.0235 0.0280 0.0304 0.1181 0.1218 0.1496 0.1747 0.2792 0.2900 0.3055 0.3068 0.3140 0.3194 0.3407 0.3416 0.3617 0.3682 0.3729 0.3745 0.4202 0.4412 0.4565 0.4840 0.4881 0.4909 0.5371 0.5443 0.5756 0.5802 0.5841 0.5871 0.6224 0.6389 0.6480 0.6575 0.6636 0.6839 0.7632 0.7826 0.7869 0.8078 0.8131 0.8193 0.8284 0.8605 0.9275 0.9316 0.9337 0.9750 0.9777 0.9845 0.9892 0.9978 1.0175 1.0220 1.0333 1.0394 1.0469 1.0747 1.0861 1.0958 1.1109 1.1807 1.1822 1.1984 1.2030 1.2059 1.2224 1.2510 1.2538 1.2599 1.2658 1.2771 1.3474 1.3497 1.3534 1.3782 1.3920 1.3979 1.4135 1.4213 1.4515 1.4654 1.4940 1.5349 1.5487 1.5517 1.5590 1.5700 1.5924 1.6378 1.6494 1.6513 1.6696 1.6743 1.6882 1.7133 1.7195 1.7465 1.7708 1.7976 1.8013 1.8318 1.8432 1.8444 1.8535 1.8795 1.9017 1.9049 1.9155 1.9437 1.9454 1.9700 1.9714 1.9913 2.0122 2.0176 2.0329 2.0351 2.0410 2.0481 2.0527 2.0552 2.0670 2.0938 2.1387 2.1408 2.1860 2.1892 2.1959 2.1995 2.2107 2.2315 2.2375 2.2429 2.2483 2.2609 2.2642 2.2684 2.2807 2.2874 2.2991 2.3194 2.3518 2.3585 2.3687 2.3908 2.4053 2.4151 2.4157 2.4248 2.4279 2.4367 2.4442 2.4702 2.4726 2.5077 2.5120 2.5158 2.5330 2.5864 2.6321 2.6557 2.6602 2.7029 2.7558 2.7609 2.7733 2.7847 2.7909 2.8858 2.8986 2.9016 2.9558 2.9954 3.1238 3.2941 3.6491 3.7167 3.8072 3.9715 3.9824 4.0051 4.2058 4.4393 4.8167 4.9148 5.0694 5.1996 5.2840 5.2971 5.3778 5.4428 5.5479 5.7419 5.9173 6.1631 6.3255 6.4578 6.7284 6.8596 6.9014 7.0043 7.0447 7.1279 7.3550 7.4150 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5491 -13.4961 -7.3132 -6.9296 -6.0520 -5.8845 -5.1069 -5.0407 -5.0363 -4.1992 -4.1875 -4.1409 -3.8224 -3.4439 -3.1057 -3.0393 -2.6890 -2.5188 -2.3662 -2.2729 -2.2553 -1.8709 -1.8594 -1.8566 -1.8475 -1.8305 -1.7914 -1.7768 -1.7696 -1.7425 -1.7302 -1.6922 -1.6505 -1.6208 -1.3700 -1.3676 -1.3589 -1.3473 -1.3291 -1.3267 -1.2463 -1.2413 -1.2032 -1.1787 -1.1713 -1.1580 -1.1498 -1.1270 -1.1128 -1.1071 -1.0971 -1.0672 -0.9955 -0.9942 -0.9703 -0.9497 -0.9298 -0.9152 -0.9102 -0.8400 -0.7922 -0.7903 -0.7840 -0.7427 -0.7400 -0.7112 -0.6560 -0.6100 -0.5994 -0.5815 -0.4837 -0.4742 -0.4556 -0.4332 -0.4267 -0.3856 -0.3833 -0.3796 -0.3270 -0.3033 -0.2753 -0.2336 -0.2314 -0.2223 -0.1737 -0.1635 -0.0814 -0.0797 -0.0253 -0.0216 0.0081 0.0116 0.0592 0.0594 0.1364 0.1760 0.2035 0.2103 0.2162 0.2279 0.2433 0.2480 0.2656 0.2698 0.2927 0.3471 0.3608 0.3624 0.3655 0.3833 0.3868 0.3906 0.3929 0.4003 0.4421 0.4523 0.4975 0.5764 0.5888 0.5926 0.6140 0.6169 0.6468 0.6555 0.6590 0.6765 0.6773 0.6798 0.7047 0.7065 0.7656 0.7681 0.7917 0.8021 0.8090 0.8207 0.8288 0.8310 0.8335 0.8559 0.8690 0.9299 0.9542 0.9614 0.9665 0.9755 0.9840 0.9927 1.0024 1.0051 1.0123 1.0373 1.0467 1.0610 1.0926 1.0975 1.1009 1.1235 1.2121 1.2239 1.2564 1.2590 1.2805 1.2857 1.3001 1.3047 1.3056 1.3133 1.3257 1.3518 1.3534 1.4060 1.4119 1.4288 1.4312 1.4411 1.4664 1.4968 1.4994 1.5023 1.5058 1.5621 1.5688 1.5711 1.5761 1.5903 1.5988 1.6706 1.7095 1.7120 1.7156 1.7180 1.7340 1.7565 1.7613 1.7653 1.7768 1.7846 1.7901 1.8096 1.8125 1.8553 1.8819 1.8974 1.9015 1.9350 1.9364 1.9454 1.9765 1.9940 1.9990 2.0017 2.0089 2.0136 2.0349 2.0394 2.0481 2.0585 2.0796 2.0822 2.1055 2.1422 2.1456 2.1640 2.2182 2.2316 2.2484 2.2751 2.2961 2.3215 2.3267 2.3355 2.3455 2.3511 2.3606 2.3762 2.3773 2.3788 2.3825 2.3933 2.4159 2.4633 2.4676 2.4747 2.4836 2.4946 2.5018 2.5046 2.5124 2.5206 2.5229 2.5369 2.5439 2.5562 2.5608 2.5833 2.5870 2.6299 2.6393 2.6549 2.8659 2.8820 2.9961 2.9965 3.0178 3.2989 3.5646 3.5888 4.0150 4.0252 4.0706 4.2031 4.2813 4.2977 4.4563 4.5032 4.5183 4.5283 4.5360 4.6937 4.7061 4.7491 5.4762 5.5592 5.6963 5.7398 5.7586 5.7671 5.8556 6.1265 6.1948 6.1989 6.2666 6.5778 6.6431 6.6773 6.7471 6.8221 6.9864 7.0108 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5491 -13.4962 -7.3108 -6.9331 -6.3856 -5.9047 -5.4247 -5.3561 -4.4719 -4.1078 -3.5920 -3.5911 -3.2651 -2.9416 -2.8942 -2.8851 -2.8838 -2.7327 -2.5736 -2.4921 -2.4891 -2.4299 -2.0990 -2.0936 -2.0709 -2.0510 -2.0263 -1.9221 -1.8838 -1.8363 -1.8218 -1.8119 -1.6753 -1.6556 -1.4986 -1.3860 -1.3768 -1.3729 -1.3625 -1.3463 -1.2606 -1.2264 -1.2251 -1.2203 -1.2043 -1.1976 -1.1503 -1.0283 -1.0163 -0.9678 -0.9593 -0.9447 -0.9258 -0.9235 -0.9189 -0.9127 -0.9084 -0.8579 -0.8560 -0.8362 -0.8228 -0.8184 -0.7544 -0.6485 -0.6249 -0.5781 -0.5283 -0.5054 -0.4976 -0.4866 -0.4711 -0.4335 -0.4306 -0.4080 -0.3945 -0.3863 -0.3769 -0.3733 -0.3455 -0.2737 -0.1622 -0.1405 -0.1391 -0.1099 -0.1032 -0.1008 -0.0828 -0.0661 -0.0253 -0.0179 -0.0141 0.0045 0.0219 0.0234 0.0267 0.0305 0.1193 0.1205 0.1486 0.1759 0.2793 0.2899 0.3050 0.3070 0.3150 0.3180 0.3384 0.3436 0.3657 0.3664 0.3715 0.3735 0.4223 0.4401 0.4619 0.4849 0.4887 0.4898 0.5354 0.5437 0.5764 0.5785 0.5838 0.5883 0.6226 0.6379 0.6501 0.6556 0.6627 0.6816 0.7620 0.7826 0.7864 0.8067 0.8191 0.8199 0.8267 0.8606 0.9283 0.9313 0.9332 0.9616 0.9786 0.9859 0.9900 0.9992 1.0205 1.0229 1.0329 1.0351 1.0497 1.0700 1.0886 1.1015 1.1097 1.1781 1.1885 1.2002 1.2013 1.2064 1.2223 1.2514 1.2525 1.2542 1.2696 1.2771 1.3462 1.3487 1.3544 1.3780 1.3912 1.3978 1.4141 1.4253 1.4515 1.4647 1.4938 1.5348 1.5477 1.5526 1.5598 1.5687 1.5945 1.6325 1.6494 1.6499 1.6682 1.6767 1.6872 1.7132 1.7194 1.7470 1.7713 1.7976 1.8018 1.8248 1.8424 1.8445 1.8538 1.8786 1.9020 1.9035 1.9166 1.9428 1.9461 1.9687 1.9712 1.9872 2.0121 2.0162 2.0330 2.0357 2.0387 2.0471 2.0528 2.0562 2.0706 2.0945 2.1342 2.1481 2.1862 2.1888 2.1964 2.1995 2.2110 2.2309 2.2367 2.2418 2.2496 2.2569 2.2674 2.2729 2.2775 2.2869 2.2990 2.3200 2.3505 2.3590 2.3649 2.3908 2.4048 2.4147 2.4160 2.4242 2.4282 2.4367 2.4446 2.4702 2.4749 2.5077 2.5124 2.5174 2.5325 2.5851 2.6318 2.6564 2.6615 2.7025 2.7548 2.7619 2.7735 2.7860 2.7887 2.8804 2.8979 2.9042 2.9530 3.0014 3.1183 3.2961 3.6613 3.7017 3.8067 3.9494 3.9764 4.0067 4.1936 4.4389 4.8352 4.8953 5.0630 5.2000 5.2789 5.2920 5.3056 5.4761 5.5567 5.7323 5.9193 6.1646 6.3079 6.4342 6.7162 6.8694 6.8935 6.9861 7.0741 7.2020 7.3396 7.4050 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5491 -13.4961 -7.3132 -6.9295 -6.0512 -5.8858 -5.1087 -5.0422 -5.0334 -4.1979 -4.1854 -4.1417 -3.8252 -3.4466 -3.0970 -3.0374 -2.7047 -2.5150 -2.3620 -2.2742 -2.2524 -1.8711 -1.8595 -1.8561 -1.8474 -1.8326 -1.7914 -1.7767 -1.7685 -1.7445 -1.7289 -1.6905 -1.6504 -1.6208 -1.3703 -1.3673 -1.3588 -1.3473 -1.3307 -1.3245 -1.2491 -1.2352 -1.2072 -1.1785 -1.1715 -1.1577 -1.1512 -1.1270 -1.1117 -1.1080 -1.0994 -1.0655 -0.9959 -0.9935 -0.9705 -0.9492 -0.9294 -0.9165 -0.9102 -0.8401 -0.7919 -0.7904 -0.7844 -0.7438 -0.7399 -0.7103 -0.6559 -0.6032 -0.5984 -0.5868 -0.4828 -0.4746 -0.4548 -0.4335 -0.4282 -0.3858 -0.3837 -0.3825 -0.3271 -0.3022 -0.2776 -0.2325 -0.2309 -0.2254 -0.1782 -0.1542 -0.0821 -0.0777 -0.0262 -0.0208 0.0087 0.0111 0.0589 0.0595 0.1353 0.1760 0.2036 0.2088 0.2169 0.2294 0.2428 0.2482 0.2655 0.2703 0.2921 0.3464 0.3613 0.3625 0.3648 0.3831 0.3860 0.3910 0.3938 0.4014 0.4429 0.4506 0.4975 0.5761 0.5883 0.5933 0.6110 0.6208 0.6471 0.6548 0.6596 0.6755 0.6776 0.6794 0.7054 0.7077 0.7650 0.7694 0.7909 0.8018 0.8092 0.8227 0.8293 0.8306 0.8341 0.8576 0.8640 0.9249 0.9544 0.9622 0.9673 0.9744 0.9823 0.9943 1.0040 1.0052 1.0122 1.0393 1.0513 1.0584 1.0927 1.0983 1.1008 1.1240 1.2108 1.2234 1.2546 1.2594 1.2797 1.2877 1.3002 1.3051 1.3070 1.3123 1.3261 1.3520 1.3533 1.4053 1.4084 1.4299 1.4319 1.4399 1.4677 1.4974 1.5002 1.5010 1.5064 1.5618 1.5691 1.5697 1.5750 1.5903 1.5964 1.6655 1.7096 1.7129 1.7147 1.7189 1.7313 1.7573 1.7626 1.7661 1.7807 1.7835 1.7904 1.8082 1.8142 1.8568 1.8820 1.8968 1.9029 1.9369 1.9435 1.9444 1.9764 1.9939 1.9984 2.0020 2.0079 2.0112 2.0258 2.0449 2.0482 2.0586 2.0752 2.0843 2.1053 2.1423 2.1473 2.1633 2.2195 2.2315 2.2486 2.2738 2.2965 2.3213 2.3279 2.3366 2.3471 2.3502 2.3596 2.3760 2.3774 2.3788 2.3817 2.3932 2.4158 2.4628 2.4680 2.4749 2.4836 2.4943 2.5019 2.5049 2.5126 2.5215 2.5232 2.5359 2.5438 2.5562 2.5616 2.5799 2.5869 2.6300 2.6393 2.6532 2.8663 2.8862 2.9946 2.9962 3.0161 3.2946 3.5647 3.5884 4.0167 4.0243 4.0731 4.2220 4.2847 4.2981 4.4641 4.5062 4.5105 4.5324 4.5348 4.6830 4.7060 4.7268 5.4795 5.5625 5.7197 5.7413 5.7584 5.7697 5.8840 6.1065 6.1928 6.1996 6.2581 6.5211 6.6405 6.6593 6.7524 6.8500 7.0002 7.0127 the Fermi energy is 2.3096 ev ! total energy = -4875.93712004 Ry Harris-Foulkes estimate = -4875.93712004 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70754.27802177 Ry hartree contribution = 35913.91703856 Ry xc contribution = -2022.10944060 Ry ewald contribution = 31988.85262604 Ry Dispersion Correction = -2.25780653 Ry smearing contrib. (-TS) = -0.06151574 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell convergence has been achieved in 48 iterations negative rho (up, down): 6.237E-04 4.930E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00001361 0.00035173 0.00787623 atom 2 type 1 force = -0.00040345 0.00000434 0.00781567 atom 3 type 1 force = -0.00008880 0.00005480 0.00602092 atom 4 type 1 force = -0.00000261 0.00001105 0.00727306 atom 5 type 1 force = -0.00027548 0.00038201 -0.01444062 atom 6 type 1 force = -0.00032622 0.00044628 -0.01448481 atom 7 type 1 force = -0.00055516 -0.00093710 0.00232759 atom 8 type 1 force = -0.00039014 -0.00057491 -0.00008298 atom 9 type 1 force = -0.00138562 -0.00082352 0.00006127 atom 10 type 1 force = 0.00053831 0.00307567 -0.00135376 atom 11 type 1 force = -0.00036397 -0.00133797 0.00062017 atom 12 type 1 force = 0.00000752 0.00174803 0.00124821 atom 13 type 1 force = -0.00002042 -0.00036962 0.00785797 atom 14 type 1 force = 0.00024352 0.00002367 0.00781568 atom 15 type 1 force = -0.00011545 -0.00005415 0.00620027 atom 16 type 1 force = 0.00000442 0.00005212 0.00624763 atom 17 type 1 force = -0.00080018 0.00036318 -0.01423677 atom 18 type 1 force = -0.00066857 0.00086991 -0.01409029 atom 19 type 1 force = -0.00052679 -0.00090224 -0.00044799 atom 20 type 1 force = 0.00103380 0.00080299 0.00009828 atom 21 type 1 force = 0.00175197 -0.00015157 -0.00224833 atom 22 type 1 force = 0.00147119 -0.00157011 -0.00010629 atom 23 type 1 force = -0.00099747 -0.00130671 0.00009129 atom 24 type 1 force = 0.00093376 0.00196155 -0.00222435 atom 25 type 1 force = 0.00000348 -0.00027379 0.00783988 atom 26 type 1 force = 0.00038934 0.00000822 0.00784044 atom 27 type 1 force = 0.00003046 0.00006957 0.00620884 atom 28 type 1 force = -0.00001434 0.00001764 0.00620145 atom 29 type 1 force = -0.00113389 0.00058634 -0.01385544 atom 30 type 1 force = -0.00087300 0.00075662 -0.01460443 atom 31 type 1 force = 0.00129613 0.00085983 -0.00105729 atom 32 type 1 force = 0.00075821 0.00009716 0.00146696 atom 33 type 1 force = -0.00018070 -0.00026801 0.00000744 atom 34 type 1 force = -0.00058463 -0.00072288 -0.00155211 atom 35 type 1 force = 0.00099713 -0.00025113 0.00007050 atom 36 type 1 force = 0.00037083 -0.00154166 -0.00138912 atom 37 type 1 force = 0.00000175 0.00027399 0.00777064 atom 38 type 1 force = -0.00026921 0.00003501 0.00784062 atom 39 type 1 force = 0.00001935 -0.00004719 0.00614454 atom 40 type 1 force = -0.00006149 0.00003914 0.00628597 atom 41 type 1 force = -0.00037756 0.00048673 -0.01410949 atom 42 type 1 force = -0.00109168 -0.00006516 -0.01364990 atom 43 type 1 force = -0.00027970 -0.00077321 0.00142854 atom 44 type 1 force = 0.00047977 -0.00093210 0.00094674 atom 45 type 1 force = -0.00024423 -0.00026529 0.00024854 atom 46 type 1 force = 0.00057322 -0.00082359 -0.00083818 atom 47 type 1 force = 0.00066014 0.00076229 -0.00097601 atom 48 type 1 force = -0.00022556 0.00070448 -0.00051911 atom 49 type 2 force = 0.00034462 -0.00230129 0.00233445 atom 50 type 2 force = 0.00236680 -0.00075904 -0.00261564 atom 51 type 3 force = -0.00024377 0.00093807 0.00080035 atom 52 type 3 force = 0.00083811 0.00192144 0.00115143 atom 53 type 3 force = -0.00101793 -0.00163560 0.00237210 atom 54 type 3 force = -0.00158223 0.00098397 0.00036925 Total force = 0.011183 Total SCF correction = 0.000035 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.237E-04 4.930E-04 total stress (Ry/bohr**3) (kbar) P= -27.75 -0.00024874 -0.00000006 0.00000427 -36.59 -0.01 0.63 -0.00000006 -0.00025100 -0.00000273 -0.01 -36.92 -0.40 0.00000427 -0.00000273 -0.00006624 0.63 -0.40 -9.74 number of scf cycles = 84 number of bfgs steps = 83 energy old = -4875.9368981114 Ry energy new = -4875.9371200359 Ry CASE: energy _new < energy _old new trust radius = 0.1010979166 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.760541681 3.522145201 5.203069800 Ni 3.515897954 1.763454507 5.210730403 Ni 3.511991593 3.512210951 6.928596962 Ni 1.765189877 1.763118326 6.930938202 Ni 1.741001232 3.542379093 8.592605170 Ni 3.520711680 1.770461307 8.684211915 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764308138 7.041149869 5.207717200 Ni 3.514825005 5.279775538 5.206507645 Ni 3.509313903 7.048904196 6.935237688 Ni 1.759638908 5.284044053 6.910312610 Ni 1.729491439 7.030259716 8.590089430 Ni 3.509965772 5.281000741 8.609979360 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.269507838 3.519042919 5.210654069 Ni 7.030247208 1.764053511 5.199430591 Ni 7.031662156 3.519943714 6.909323677 Ni 5.257845144 1.765595114 6.926288536 Ni 5.281240297 3.540373712 8.587932017 Ni 7.019005684 1.771164263 8.593477453 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.270067928 7.040645814 5.205727612 Ni 7.029997106 5.281436007 5.201019303 Ni 7.031204225 7.044353560 6.902432622 Ni 5.264723228 5.280744053 6.909108076 Ni 5.291069909 7.016611560 8.583518625 Ni 7.029464110 5.278690423 8.592288354 N 3.535283293 1.555103059 10.670292081 N 2.334203695 2.002792561 11.369651649 H 4.338985450 2.078039661 11.036591921 H 3.709938604 0.544846713 10.798249003 H 2.204642554 1.410602745 12.199805411 H 1.562740946 1.798482019 10.713682356 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001035 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001033 negative rho (up, down): 6.355E-04 4.962E-04 total cpu time spent up to now is 17503.8 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.3 negative rho (up, down): 7.254E-04 5.715E-04 total cpu time spent up to now is 17527.1 secs total energy = -4875.93726698 Ry Harris-Foulkes estimate = -4875.93746054 Ry estimated scf accuracy < 0.00170321 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 2.0 negative rho (up, down): 7.142E-04 5.589E-04 total cpu time spent up to now is 17535.0 secs total energy = -4875.93668286 Ry Harris-Foulkes estimate = -4875.93777159 Ry estimated scf accuracy < 0.08115766 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 1.0 negative rho (up, down): 7.150E-04 5.612E-04 total cpu time spent up to now is 17542.2 secs total energy = -4875.93699261 Ry Harris-Foulkes estimate = -4875.93758689 Ry estimated scf accuracy < 0.04485388 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 1.0 negative rho (up, down): 6.794E-04 5.308E-04 total cpu time spent up to now is 17549.3 secs total energy = -4875.93720541 Ry Harris-Foulkes estimate = -4875.93736925 Ry estimated scf accuracy < 0.00216662 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 2.0 negative rho (up, down): 6.523E-04 5.123E-04 total cpu time spent up to now is 17557.1 secs total energy = -4875.93703760 Ry Harris-Foulkes estimate = -4875.93752225 Ry estimated scf accuracy < 0.00897796 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 2.0 negative rho (up, down): 6.442E-04 5.068E-04 total cpu time spent up to now is 17564.9 secs total energy = -4875.93697835 Ry Harris-Foulkes estimate = -4875.93762436 Ry estimated scf accuracy < 0.02824124 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 1.0 negative rho (up, down): 6.393E-04 5.021E-04 total cpu time spent up to now is 17572.0 secs total energy = -4875.93728900 Ry Harris-Foulkes estimate = -4875.93734524 Ry estimated scf accuracy < 0.00113197 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 1.0 negative rho (up, down): 6.343E-04 4.996E-04 total cpu time spent up to now is 17579.1 secs total energy = -4875.93731971 Ry Harris-Foulkes estimate = -4875.93733186 Ry estimated scf accuracy < 0.00022803 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 2.0 negative rho (up, down): 6.312E-04 4.983E-04 total cpu time spent up to now is 17586.8 secs total energy = -4875.93731550 Ry Harris-Foulkes estimate = -4875.93734493 Ry estimated scf accuracy < 0.00049460 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 1.0 negative rho (up, down): 6.295E-04 4.957E-04 total cpu time spent up to now is 17593.9 secs total energy = -4875.93732560 Ry Harris-Foulkes estimate = -4875.93733653 Ry estimated scf accuracy < 0.00013278 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 1.0 negative rho (up, down): 6.274E-04 4.962E-04 total cpu time spent up to now is 17601.0 secs total energy = -4875.93733089 Ry Harris-Foulkes estimate = -4875.93733749 Ry estimated scf accuracy < 0.00013161 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 2.0 negative rho (up, down): 6.262E-04 4.950E-04 total cpu time spent up to now is 17608.8 secs total energy = -4875.93733247 Ry Harris-Foulkes estimate = -4875.93733748 Ry estimated scf accuracy < 0.00006410 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.254E-04 4.944E-04 total cpu time spent up to now is 17615.8 secs total energy = -4875.93732065 Ry Harris-Foulkes estimate = -4875.93735003 Ry estimated scf accuracy < 0.00355713 Ry total magnetization = 29.90 Bohr mag/cell absolute magnetization = 34.74 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.248E-04 4.941E-04 total cpu time spent up to now is 17623.0 secs total energy = -4875.93733497 Ry Harris-Foulkes estimate = -4875.93733766 Ry estimated scf accuracy < 0.00006490 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.0 negative rho (up, down): 6.243E-04 4.940E-04 total cpu time spent up to now is 17630.0 secs total energy = -4875.93733629 Ry Harris-Foulkes estimate = -4875.93733698 Ry estimated scf accuracy < 0.00001108 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 2.0 negative rho (up, down): 6.240E-04 4.937E-04 total cpu time spent up to now is 17637.8 secs total energy = -4875.93733600 Ry Harris-Foulkes estimate = -4875.93733724 Ry estimated scf accuracy < 0.00002652 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.935E-04 total cpu time spent up to now is 17645.0 secs total energy = -4875.93733624 Ry Harris-Foulkes estimate = -4875.93733713 Ry estimated scf accuracy < 0.00003490 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 1.0 negative rho (up, down): 6.236E-04 4.934E-04 total cpu time spent up to now is 17652.1 secs total energy = -4875.93733664 Ry Harris-Foulkes estimate = -4875.93733692 Ry estimated scf accuracy < 0.00000650 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 1.0 negative rho (up, down): 6.234E-04 4.935E-04 total cpu time spent up to now is 17659.3 secs total energy = -4875.93733661 Ry Harris-Foulkes estimate = -4875.93733700 Ry estimated scf accuracy < 0.00000694 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.934E-04 total cpu time spent up to now is 17666.4 secs total energy = -4875.93733677 Ry Harris-Foulkes estimate = -4875.93733688 Ry estimated scf accuracy < 0.00000171 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 1.0 negative rho (up, down): 6.232E-04 4.933E-04 total cpu time spent up to now is 17673.7 secs total energy = -4875.93733680 Ry Harris-Foulkes estimate = -4875.93733686 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.0 negative rho (up, down): 6.232E-04 4.933E-04 total cpu time spent up to now is 17681.8 secs total energy = -4875.93733680 Ry Harris-Foulkes estimate = -4875.93733688 Ry estimated scf accuracy < 0.00000136 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.932E-04 total cpu time spent up to now is 17689.0 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.99E-11, avg # of iterations = 1.2 negative rho (up, down): 6.231E-04 4.932E-04 total cpu time spent up to now is 17696.5 secs total energy = -4875.93733679 Ry Harris-Foulkes estimate = -4875.93733689 Ry estimated scf accuracy < 0.00000875 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.99E-11, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.931E-04 total cpu time spent up to now is 17703.6 secs total energy = -4875.93733682 Ry Harris-Foulkes estimate = -4875.93733686 Ry estimated scf accuracy < 0.00000163 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.99E-11, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.931E-04 total cpu time spent up to now is 17710.8 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.99E-11, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.931E-04 total cpu time spent up to now is 17717.9 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.99E-11, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.930E-04 total cpu time spent up to now is 17725.0 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.930E-04 total cpu time spent up to now is 17732.1 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.930E-04 total cpu time spent up to now is 17739.1 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.930E-04 total cpu time spent up to now is 17746.2 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733684 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.930E-04 total cpu time spent up to now is 17753.3 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17760.3 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733684 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.45E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17767.5 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733684 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17774.5 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17781.5 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17788.7 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17795.8 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733684 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17802.9 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17810.1 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.28E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17817.1 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 8.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17824.2 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17831.3 secs total energy = -4875.93733684 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17838.3 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 6.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17845.5 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17852.6 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17859.7 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 4.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17866.9 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.47E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17874.0 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.47E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17881.1 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.47E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17888.2 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.02E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17895.4 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 5.2E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17902.5 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 3.9E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17909.7 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 7.6E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17916.7 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17923.8 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17930.9 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 4.7E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17938.1 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 9.1E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17945.2 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 7.9E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 total cpu time spent up to now is 17952.4 secs total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 2.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.929E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7309 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7317 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6631 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6666 constr: 0.0000 atom: 5 charge: 7.6874 magn: 0.6280 constr: 0.0000 atom: 6 charge: 7.6874 magn: 0.6321 constr: 0.0000 atom: 7 charge: 7.6930 magn: 0.6204 constr: 0.0000 atom: 8 charge: 7.6930 magn: 0.6332 constr: 0.0000 atom: 9 charge: 7.6884 magn: 0.6450 constr: 0.0000 atom: 10 charge: 7.6867 magn: 0.6480 constr: 0.0000 atom: 11 charge: 7.6821 magn: 0.7175 constr: 0.0000 atom: 12 charge: 7.6620 magn: 0.5881 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7317 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6625 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6554 constr: 0.0000 atom: 17 charge: 7.6874 magn: 0.6294 constr: 0.0000 atom: 18 charge: 7.6876 magn: 0.6190 constr: 0.0000 atom: 19 charge: 7.6931 magn: 0.6203 constr: 0.0000 atom: 20 charge: 7.6931 magn: 0.6343 constr: 0.0000 atom: 21 charge: 7.6874 magn: 0.6553 constr: 0.0000 atom: 22 charge: 7.6900 magn: 0.6478 constr: 0.0000 atom: 23 charge: 7.6782 magn: 0.7049 constr: 0.0000 atom: 24 charge: 7.6800 magn: 0.7035 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7329 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7314 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6629 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6567 constr: 0.0000 atom: 29 charge: 7.6876 magn: 0.6194 constr: 0.0000 atom: 30 charge: 7.6874 magn: 0.6331 constr: 0.0000 atom: 31 charge: 7.6935 magn: 0.6196 constr: 0.0000 atom: 32 charge: 7.6922 magn: 0.6356 constr: 0.0000 atom: 33 charge: 7.6903 magn: 0.6469 constr: 0.0000 atom: 34 charge: 7.6898 magn: 0.6451 constr: 0.0000 atom: 35 charge: 7.6798 magn: 0.7106 constr: 0.0000 atom: 36 charge: 7.6761 magn: 0.6877 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7335 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7325 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6620 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6542 constr: 0.0000 atom: 41 charge: 7.6876 magn: 0.6207 constr: 0.0000 atom: 42 charge: 7.6874 magn: 0.6209 constr: 0.0000 atom: 43 charge: 7.6933 magn: 0.6189 constr: 0.0000 atom: 44 charge: 7.6925 magn: 0.6336 constr: 0.0000 atom: 45 charge: 7.6897 magn: 0.6478 constr: 0.0000 atom: 46 charge: 7.6911 magn: 0.6474 constr: 0.0000 atom: 47 charge: 7.6800 magn: 0.7053 constr: 0.0000 atom: 48 charge: 7.6786 magn: 0.7187 constr: 0.0000 atom: 49 charge: 0.8730 magn: 0.0037 constr: 0.0000 atom: 50 charge: 0.3756 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.2024 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5721 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0823 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.2348 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 17959.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5370 -13.4828 -7.3082 -6.9196 -6.6859 -5.9648 -5.6844 -4.3845 -3.8649 -3.8553 -3.8542 -3.8483 -3.1754 -3.0979 -3.0949 -3.0885 -2.9987 -2.7241 -2.6012 -2.5941 -2.5890 -2.5885 -2.4135 -2.3841 -2.3807 -2.3291 -2.3288 -2.3170 -2.2760 -2.2757 -2.1904 -2.1897 -2.1871 -2.1120 -1.9356 -1.9244 -1.9211 -1.8854 -1.8853 -1.7115 -1.6508 -1.6505 -1.6473 -1.5839 -1.5365 -1.5351 -1.5323 -1.5133 -1.5126 -1.4988 -1.3926 -1.3903 -1.3860 -1.3804 -1.3703 -1.3582 -1.1903 -1.0957 -1.0944 -1.0926 -1.0897 -1.0885 -1.0879 -1.0831 -1.0791 -0.9506 -0.9482 -0.9467 -0.9440 -0.9432 -0.9408 -0.9307 -0.9288 -0.9247 -0.9159 -0.8663 -0.8640 -0.8625 -0.8609 -0.8399 -0.8393 -0.8347 -0.8182 -0.7413 -0.7409 -0.7398 -0.7370 -0.6638 -0.6218 -0.5662 -0.5643 -0.5627 -0.5415 -0.5100 -0.5086 -0.5052 -0.4883 -0.3724 -0.3694 -0.3692 -0.3631 -0.3314 -0.3141 -0.3116 -0.2996 -0.2878 -0.2240 -0.2168 -0.2123 -0.2112 -0.2071 -0.2019 -0.2003 -0.1987 -0.1453 -0.1409 -0.1398 -0.1335 -0.1028 -0.0937 -0.0914 -0.0834 -0.0808 0.0053 0.0105 0.0186 0.0204 0.0260 0.0313 0.0497 0.0670 0.1686 0.1696 0.1733 0.1939 0.2089 0.2093 0.3629 0.3675 0.3737 0.3912 0.4107 0.4522 0.4707 0.4713 0.4714 0.4716 0.4801 0.4882 0.5265 0.5309 0.5339 0.5424 0.5531 0.5605 0.5613 0.5765 0.5770 0.6406 0.6413 0.6639 0.6889 0.6931 0.6962 0.7287 0.7465 0.7481 0.7493 0.7604 0.7799 0.7851 0.7863 0.7869 0.7967 0.8181 0.8209 0.8512 0.8537 0.8612 0.8769 0.8785 0.8797 0.8884 0.8897 0.9440 0.9602 0.9613 0.9646 0.9846 0.9906 0.9913 0.9997 1.0151 1.0420 1.0446 1.0469 1.0529 1.1053 1.1425 1.1543 1.1624 1.1946 1.1981 1.2163 1.2179 1.2207 1.2221 1.2241 1.2258 1.2282 1.2337 1.3223 1.3742 1.3797 1.3862 1.3969 1.4138 1.4164 1.4174 1.4476 1.4809 1.4919 1.5285 1.5305 1.5571 1.5650 1.5654 1.5674 1.5777 1.5815 1.5826 1.6199 1.6205 1.6401 1.6506 1.6532 1.7114 1.7154 1.7193 1.7311 1.7328 1.7361 1.7415 1.7451 1.7485 1.7493 1.7682 1.8420 1.8442 1.8491 1.8493 1.8590 1.8606 1.8648 1.8668 1.8878 1.8906 1.9543 2.1266 2.1286 2.4621 2.4696 2.4738 2.5151 2.5189 2.5273 2.5363 2.6428 3.0943 3.1050 3.1065 3.1192 3.1982 3.2498 3.2641 3.2807 3.2839 3.5929 3.6018 3.6112 3.8261 4.2811 5.1315 5.1406 5.1634 5.1881 5.2261 5.2747 5.5062 6.1091 6.4014 6.5589 6.6981 6.7188 6.7366 6.8277 6.8589 6.8591 6.9073 7.0482 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5370 -13.4828 -7.3107 -6.9102 -6.3420 -5.9332 -5.3814 -5.3127 -4.4362 -4.0816 -3.6082 -3.6025 -3.2602 -3.0338 -2.9799 -2.9703 -2.9587 -2.8061 -2.7154 -2.7061 -2.6630 -2.6149 -2.4222 -2.4052 -2.3655 -2.2831 -2.2483 -2.2063 -2.1993 -2.0917 -2.0728 -2.0659 -2.0508 -2.0109 -1.8694 -1.8213 -1.8045 -1.7815 -1.7714 -1.7426 -1.7275 -1.7189 -1.7085 -1.6167 -1.5857 -1.5247 -1.4931 -1.4898 -1.4863 -1.4811 -1.4728 -1.4511 -1.4311 -1.3881 -1.3859 -1.3732 -1.3430 -1.3336 -1.3061 -1.2943 -1.2910 -1.2785 -1.2254 -1.2117 -1.1999 -1.1253 -1.0428 -1.0378 -0.9684 -0.9623 -0.9212 -0.9136 -0.9118 -0.9086 -0.9000 -0.8976 -0.8957 -0.8855 -0.8424 -0.7306 -0.7273 -0.6862 -0.6814 -0.6530 -0.6320 -0.6218 -0.6069 -0.5759 -0.5446 -0.5310 -0.5105 -0.5086 -0.5063 -0.4944 -0.4825 -0.4691 -0.4533 -0.4425 -0.3986 -0.3668 -0.3639 -0.2963 -0.2558 -0.2532 -0.2324 -0.2318 -0.2264 -0.2191 -0.2037 -0.2022 -0.1971 -0.1863 -0.1459 -0.1342 -0.1125 -0.0899 -0.0841 -0.0602 -0.0567 -0.0268 -0.0181 -0.0024 0.0025 0.0066 0.0081 0.0148 0.0475 0.0600 0.1082 0.1202 0.1336 0.1356 0.1431 0.1550 0.1667 0.1694 0.1953 0.1981 0.2150 0.3091 0.3184 0.3358 0.3423 0.3580 0.3638 0.3726 0.3756 0.3814 0.3830 0.4058 0.4142 0.4191 0.4488 0.4506 0.5170 0.5739 0.5769 0.5917 0.6019 0.6073 0.6197 0.6221 0.6286 0.6304 0.6349 0.6421 0.6567 0.6823 0.7642 0.7745 0.7806 0.7825 0.8249 0.8286 0.8376 0.8431 0.8990 0.9042 0.9060 0.9221 0.9363 0.9550 0.9817 0.9992 1.0028 1.0268 1.0300 1.0388 1.0902 1.1045 1.1269 1.1326 1.1374 1.1510 1.1630 1.1647 1.1741 1.1881 1.1950 1.2017 1.2165 1.2309 1.2544 1.2624 1.2650 1.2732 1.2768 1.2852 1.2977 1.3548 1.3624 1.3749 1.3795 1.3869 1.3904 1.3946 1.4011 1.4310 1.4482 1.4498 1.4782 1.4811 1.4852 1.4875 1.5263 1.5485 1.5513 1.5577 1.5585 1.5643 1.5784 1.5831 1.5869 1.5971 1.6057 1.6095 1.6238 1.6399 1.6447 1.6630 1.6648 1.6711 1.6736 1.6774 1.6824 1.7048 1.7061 1.7426 1.7466 1.7520 1.7529 1.7637 1.7852 1.8458 1.8626 1.8684 1.9016 1.9072 1.9647 2.1416 2.1469 2.1874 2.1950 2.3446 2.3468 2.3883 2.4252 2.4312 2.6172 2.8237 3.3729 3.4282 3.5795 3.6098 3.6327 3.7304 3.9238 4.0655 4.5977 4.6796 4.9431 4.9515 4.9663 5.0078 5.1918 5.2349 5.3724 5.5865 5.7407 6.0433 6.2763 6.4504 6.5307 6.7639 6.8471 6.9005 6.9619 7.0374 7.1897 7.2256 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5368 -13.4837 -7.3103 -6.9098 -6.0163 -5.8901 -5.0698 -5.0070 -5.0021 -4.1857 -4.1737 -4.1349 -3.8148 -3.4982 -3.1578 -3.0937 -2.8250 -2.6674 -2.5018 -2.4470 -2.4290 -2.2031 -2.1813 -2.1790 -2.1722 -2.1252 -2.0938 -2.0689 -2.0400 -2.0344 -2.0068 -1.9920 -1.9583 -1.9195 -1.7855 -1.7809 -1.7602 -1.7538 -1.7183 -1.7180 -1.7002 -1.6385 -1.6290 -1.6227 -1.6117 -1.6071 -1.5891 -1.5728 -1.5475 -1.5444 -1.5293 -1.5158 -1.4847 -1.4807 -1.4778 -1.4708 -1.4318 -1.4048 -1.3985 -1.3768 -1.3228 -1.3222 -1.1854 -1.1829 -1.1596 -1.1538 -1.1287 -1.0623 -1.0588 -1.0244 -1.0061 -1.0050 -0.9558 -0.9407 -0.9358 -0.9079 -0.8719 -0.8681 -0.7408 -0.7236 -0.7169 -0.7132 -0.7113 -0.7074 -0.6913 -0.6399 -0.6289 -0.6129 -0.6099 -0.6051 -0.5498 -0.5280 -0.5224 -0.5219 -0.4158 -0.3932 -0.3908 -0.3330 -0.3100 -0.3075 -0.2912 -0.2590 -0.2559 -0.2446 -0.2239 -0.2219 -0.2131 -0.1965 -0.1802 -0.1559 -0.1545 -0.1497 -0.1465 -0.1449 -0.0601 -0.0574 -0.0513 -0.0355 -0.0163 -0.0042 0.0008 0.0038 0.0124 0.0228 0.0266 0.0542 0.0562 0.0619 0.0773 0.0884 0.1199 0.1259 0.1287 0.1440 0.1532 0.1727 0.1827 0.1878 0.1997 0.2112 0.2677 0.3105 0.3156 0.3233 0.3414 0.3568 0.3586 0.3947 0.4081 0.4166 0.4263 0.4282 0.4287 0.4334 0.4360 0.4602 0.4672 0.5233 0.5698 0.5837 0.6285 0.6317 0.6369 0.6478 0.6516 0.6683 0.6710 0.6762 0.6826 0.6863 0.6891 0.7267 0.7568 0.7751 0.7893 0.8002 0.8380 0.8499 0.8521 0.8540 0.8599 0.9335 0.9401 0.9468 0.9526 0.9604 0.9927 1.0213 1.0282 1.0328 1.0738 1.0820 1.0827 1.0873 1.0957 1.0977 1.1038 1.1057 1.1316 1.1474 1.1515 1.1948 1.2018 1.2568 1.2580 1.2691 1.2724 1.2749 1.2812 1.3107 1.3251 1.3323 1.3344 1.3377 1.3520 1.3648 1.3749 1.3843 1.3973 1.4022 1.4395 1.4669 1.4907 1.5029 1.5168 1.5197 1.5664 1.5871 1.5903 1.6063 1.6154 1.6234 1.6262 1.6297 1.6488 1.6557 1.6565 1.6627 1.6678 1.6767 1.6892 1.7159 1.7255 1.7301 1.7369 1.7425 1.7464 1.7471 1.7555 1.7633 1.7649 1.7688 1.7752 1.7799 1.7827 1.8119 1.8474 1.8571 1.8597 1.9302 2.3392 2.4170 2.4516 2.4541 2.5858 2.9192 3.1186 3.1418 3.5585 3.5625 3.7723 3.8807 3.8997 3.9163 4.1467 4.1820 4.2458 4.2826 4.2929 4.4308 4.4348 4.5254 5.3562 5.4186 5.4921 5.5051 5.5187 5.5656 5.6578 5.9208 5.9243 6.0436 6.1648 6.4137 6.4378 6.5556 6.7021 6.7626 6.8015 6.8282 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5369 -13.4838 -7.3080 -6.9130 -6.3407 -5.9163 -5.3839 -5.3164 -4.4419 -4.0860 -3.6045 -3.6026 -3.2762 -3.0146 -2.9797 -2.9672 -2.9591 -2.8147 -2.7148 -2.7060 -2.6657 -2.6017 -2.4220 -2.4061 -2.3618 -2.2826 -2.2560 -2.2084 -2.2010 -2.0921 -2.0740 -2.0660 -2.0505 -2.0043 -1.8661 -1.8218 -1.8044 -1.7816 -1.7715 -1.7425 -1.7311 -1.7206 -1.7100 -1.6159 -1.5895 -1.5262 -1.4938 -1.4901 -1.4856 -1.4804 -1.4712 -1.4515 -1.4310 -1.3880 -1.3859 -1.3745 -1.3433 -1.3327 -1.3055 -1.2959 -1.2902 -1.2797 -1.2270 -1.2117 -1.2002 -1.1254 -1.0428 -1.0374 -0.9689 -0.9632 -0.9207 -0.9135 -0.9113 -0.9079 -0.8999 -0.8984 -0.8955 -0.8867 -0.8422 -0.7319 -0.7282 -0.6861 -0.6802 -0.6528 -0.6320 -0.6194 -0.6065 -0.5728 -0.5422 -0.5351 -0.5092 -0.5076 -0.5045 -0.4957 -0.4814 -0.4744 -0.4528 -0.4439 -0.3989 -0.3654 -0.3631 -0.2954 -0.2559 -0.2544 -0.2336 -0.2306 -0.2277 -0.2199 -0.2027 -0.2019 -0.1962 -0.1891 -0.1423 -0.1361 -0.1099 -0.0899 -0.0825 -0.0594 -0.0567 -0.0252 -0.0195 -0.0026 0.0040 0.0059 0.0085 0.0120 0.0497 0.0550 0.1070 0.1201 0.1324 0.1349 0.1465 0.1558 0.1662 0.1694 0.1954 0.2009 0.2152 0.3082 0.3175 0.3361 0.3406 0.3584 0.3640 0.3708 0.3721 0.3816 0.3838 0.4039 0.4155 0.4175 0.4505 0.4548 0.5128 0.5732 0.5861 0.5925 0.6020 0.6054 0.6202 0.6237 0.6296 0.6304 0.6346 0.6403 0.6568 0.6788 0.7629 0.7746 0.7790 0.7822 0.8226 0.8266 0.8344 0.8531 0.8984 0.9052 0.9084 0.9221 0.9370 0.9543 0.9813 1.0009 1.0053 1.0215 1.0333 1.0380 1.0890 1.1043 1.1256 1.1325 1.1377 1.1499 1.1637 1.1674 1.1748 1.1871 1.1958 1.2012 1.2091 1.2310 1.2531 1.2628 1.2651 1.2721 1.2766 1.2849 1.2977 1.3535 1.3612 1.3714 1.3796 1.3870 1.3910 1.3942 1.4008 1.4288 1.4500 1.4551 1.4787 1.4804 1.4853 1.4881 1.5257 1.5494 1.5514 1.5573 1.5587 1.5651 1.5774 1.5815 1.5882 1.5979 1.6059 1.6106 1.6214 1.6384 1.6457 1.6617 1.6639 1.6699 1.6731 1.6774 1.6824 1.7018 1.7061 1.7427 1.7469 1.7518 1.7534 1.7648 1.7867 1.8432 1.8638 1.8699 1.9015 1.9103 1.9648 2.1408 2.1494 2.1878 2.1940 2.3396 2.3528 2.3783 2.4256 2.4361 2.6129 2.8258 3.3878 3.4106 3.5862 3.5927 3.6302 3.7142 3.9141 4.0622 4.6164 4.6609 4.9455 4.9499 4.9617 4.9975 5.1179 5.2596 5.3719 5.5770 5.7627 6.0438 6.2339 6.4367 6.5214 6.7421 6.8876 6.9157 6.9571 7.0499 7.2036 7.2255 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5368 -13.4837 -7.3103 -6.9097 -6.0153 -5.8916 -5.0714 -5.0075 -5.0004 -4.1841 -4.1722 -4.1355 -3.8174 -3.5004 -3.1502 -3.0922 -2.8367 -2.6652 -2.5000 -2.4482 -2.4264 -2.2032 -2.1812 -2.1789 -2.1723 -2.1232 -2.0943 -2.0707 -2.0395 -2.0341 -2.0086 -1.9895 -1.9583 -1.9195 -1.7853 -1.7809 -1.7596 -1.7544 -1.7191 -1.7171 -1.7003 -1.6401 -1.6272 -1.6204 -1.6112 -1.6069 -1.5919 -1.5742 -1.5465 -1.5436 -1.5293 -1.5179 -1.4850 -1.4807 -1.4776 -1.4708 -1.4311 -1.4054 -1.3991 -1.3767 -1.3237 -1.3210 -1.1866 -1.1813 -1.1597 -1.1530 -1.1287 -1.0630 -1.0578 -1.0249 -1.0076 -1.0058 -0.9502 -0.9389 -0.9373 -0.9080 -0.8734 -0.8687 -0.7368 -0.7324 -0.7153 -0.7143 -0.7105 -0.7088 -0.6929 -0.6427 -0.6295 -0.6134 -0.6092 -0.6051 -0.5465 -0.5237 -0.5222 -0.5166 -0.4226 -0.3927 -0.3910 -0.3327 -0.3115 -0.3045 -0.2918 -0.2603 -0.2542 -0.2440 -0.2237 -0.2214 -0.2134 -0.1964 -0.1808 -0.1566 -0.1535 -0.1519 -0.1450 -0.1442 -0.0600 -0.0565 -0.0517 -0.0345 -0.0177 -0.0031 0.0005 0.0048 0.0122 0.0226 0.0267 0.0535 0.0567 0.0621 0.0774 0.0869 0.1197 0.1256 0.1284 0.1427 0.1516 0.1736 0.1839 0.1874 0.1997 0.2122 0.2677 0.3112 0.3152 0.3236 0.3408 0.3567 0.3584 0.3956 0.4115 0.4150 0.4253 0.4282 0.4287 0.4330 0.4367 0.4603 0.4654 0.5222 0.5689 0.5825 0.6264 0.6317 0.6369 0.6491 0.6534 0.6685 0.6712 0.6763 0.6841 0.6866 0.6890 0.7274 0.7571 0.7744 0.7900 0.7994 0.8396 0.8495 0.8519 0.8535 0.8603 0.9340 0.9396 0.9469 0.9526 0.9593 0.9916 1.0216 1.0277 1.0341 1.0730 1.0789 1.0830 1.0874 1.0936 1.0999 1.1041 1.1062 1.1317 1.1454 1.1517 1.1952 1.2018 1.2576 1.2583 1.2705 1.2734 1.2743 1.2837 1.3114 1.3294 1.3329 1.3346 1.3378 1.3479 1.3651 1.3742 1.3838 1.3943 1.4020 1.4393 1.4653 1.4903 1.5026 1.5183 1.5207 1.5668 1.5877 1.5896 1.6026 1.6153 1.6238 1.6263 1.6302 1.6500 1.6552 1.6573 1.6631 1.6676 1.6768 1.6882 1.7150 1.7255 1.7304 1.7376 1.7425 1.7463 1.7472 1.7556 1.7631 1.7661 1.7690 1.7754 1.7796 1.7830 1.8119 1.8473 1.8561 1.8593 1.9292 2.3395 2.4189 2.4508 2.4547 2.5855 2.9124 3.1187 3.1412 3.5601 3.5616 3.7752 3.8829 3.8999 3.9346 4.1479 4.1758 4.2545 4.2828 4.2993 4.4279 4.4359 4.4896 5.3722 5.4235 5.4899 5.5042 5.5181 5.5514 5.7124 5.9159 5.9227 6.0250 6.1506 6.4118 6.4435 6.4964 6.7047 6.7843 6.8060 6.8570 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5281 -13.4801 -7.3060 -6.9179 -6.7327 -5.9764 -5.7224 -4.4169 -3.8712 -3.8641 -3.8631 -3.8572 -3.1419 -3.0767 -3.0736 -3.0675 -2.9477 -2.6077 -2.2617 -2.2606 -2.2427 -2.2425 -2.1341 -2.0809 -2.0800 -2.0778 -2.0760 -2.0747 -2.0500 -2.0324 -2.0290 -2.0079 -2.0072 -1.9658 -1.5476 -1.5269 -1.4073 -1.3780 -1.3396 -1.3395 -1.3286 -1.3156 -1.3155 -1.2207 -1.2194 -1.2172 -1.1646 -1.0263 -1.0235 -1.0220 -1.0174 -1.0030 -0.9476 -0.9470 -0.9341 -0.8702 -0.7126 -0.7087 -0.7060 -0.6984 -0.5943 -0.5357 -0.5032 -0.5022 -0.5019 -0.4979 -0.4098 -0.4072 -0.4024 -0.3966 -0.3889 -0.3881 -0.3871 -0.3805 -0.3783 -0.3714 -0.3227 -0.3192 -0.3057 -0.2859 -0.2606 -0.2599 -0.2586 -0.2523 -0.1889 -0.1887 -0.1885 -0.1873 -0.0593 -0.0574 -0.0554 -0.0466 -0.0290 -0.0275 -0.0246 -0.0210 -0.0203 0.1503 0.1518 0.1793 0.1797 0.2376 0.2461 0.2497 0.2561 0.3116 0.3202 0.3351 0.3362 0.3601 0.3664 0.3707 0.3715 0.3796 0.4558 0.4624 0.4630 0.4660 0.4801 0.4828 0.5665 0.5805 0.5828 0.5861 0.5873 0.5903 0.5938 0.6493 0.6517 0.6600 0.6757 0.7814 0.7900 0.7903 0.8083 0.8090 0.8136 0.8217 0.8318 0.9198 0.9205 1.0024 1.0648 1.1246 1.1367 1.1397 1.1611 1.1673 1.1711 1.1727 1.1864 1.1870 1.1872 1.1881 1.2232 1.2243 1.2267 1.2488 1.2490 1.2657 1.2701 1.2778 1.3160 1.3468 1.3489 1.3509 1.3540 1.3626 1.3637 1.3919 1.4216 1.4242 1.4362 1.4635 1.4671 1.4720 1.4910 1.4935 1.4948 1.4990 1.5339 1.5473 1.5482 1.5516 1.5902 1.5927 1.5939 1.6030 1.6047 1.6288 1.6352 1.6408 1.6459 1.6768 1.6935 1.6944 1.6948 1.7081 1.7515 1.7588 1.7976 1.8067 1.8166 1.8275 1.8384 1.8959 1.9238 1.9291 1.9504 1.9581 1.9596 1.9601 1.9657 1.9673 1.9739 1.9754 1.9951 2.0389 2.0418 2.0437 2.0956 2.1304 2.1668 2.2429 2.2887 2.2909 2.3142 2.3396 2.3404 2.3425 2.3513 2.3593 2.3620 2.3670 2.3716 2.3772 2.3796 2.3936 2.3943 2.4212 2.4215 2.4734 2.4952 2.4961 2.4982 2.5009 2.5026 2.5183 2.5926 2.6191 2.6242 2.6257 2.6433 2.6446 2.6534 2.6542 2.6559 2.6636 2.7971 2.8236 2.8349 2.8639 2.9366 2.9638 3.0335 3.0458 3.0497 3.0786 3.2867 3.5077 3.5203 3.5245 3.5848 3.7473 3.7512 3.7523 3.7662 4.0243 4.0326 4.0426 4.1860 4.3080 5.1614 5.1758 5.2550 5.4105 5.4513 5.4780 5.7218 6.1017 6.5154 6.5380 6.7829 6.8060 6.8388 6.9282 7.0458 7.0575 7.0576 7.1118 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5281 -13.4800 -7.3087 -6.9049 -6.3909 -5.9370 -5.4262 -5.3564 -4.4694 -4.1077 -3.5999 -3.5952 -3.2520 -2.9640 -2.8983 -2.8895 -2.8880 -2.7187 -2.5791 -2.4959 -2.4943 -2.4377 -2.1031 -2.0974 -2.0757 -2.0535 -2.0189 -1.9268 -1.8884 -1.8394 -1.8283 -1.8204 -1.6800 -1.6590 -1.5050 -1.3899 -1.3788 -1.3736 -1.3678 -1.3470 -1.2647 -1.2298 -1.2280 -1.2245 -1.2098 -1.2008 -1.1533 -1.0331 -1.0192 -0.9714 -0.9629 -0.9506 -0.9293 -0.9272 -0.9231 -0.9169 -0.9125 -0.8611 -0.8608 -0.8395 -0.8280 -0.8199 -0.7562 -0.6518 -0.6277 -0.5733 -0.5330 -0.5077 -0.4993 -0.4913 -0.4732 -0.4387 -0.4343 -0.4121 -0.3998 -0.3902 -0.3806 -0.3756 -0.3513 -0.2791 -0.1659 -0.1446 -0.1428 -0.1145 -0.1062 -0.1051 -0.0855 -0.0704 -0.0296 -0.0230 -0.0180 -0.0004 0.0156 0.0189 0.0236 0.0260 0.1139 0.1167 0.1459 0.1713 0.2741 0.2854 0.3008 0.3032 0.3103 0.3154 0.3360 0.3374 0.3577 0.3648 0.3683 0.3699 0.4157 0.4382 0.4529 0.4787 0.4835 0.4868 0.5324 0.5405 0.5708 0.5754 0.5797 0.5825 0.6183 0.6350 0.6446 0.6515 0.6591 0.6795 0.7587 0.7782 0.7827 0.8033 0.8094 0.8152 0.8231 0.8559 0.9234 0.9279 0.9299 0.9712 0.9742 0.9801 0.9855 0.9929 1.0128 1.0169 1.0293 1.0351 1.0420 1.0710 1.0818 1.0913 1.1070 1.1762 1.1780 1.1942 1.1985 1.2015 1.2178 1.2464 1.2488 1.2558 1.2616 1.2728 1.3433 1.3453 1.3477 1.3733 1.3873 1.3929 1.4091 1.4171 1.4472 1.4611 1.4889 1.5307 1.5441 1.5475 1.5541 1.5654 1.5884 1.6333 1.6448 1.6472 1.6650 1.6701 1.6840 1.7086 1.7145 1.7418 1.7660 1.7938 1.7969 1.8274 1.8388 1.8399 1.8489 1.8748 1.8970 1.9009 1.9103 1.9398 1.9409 1.9659 1.9671 1.9867 2.0077 2.0128 2.0282 2.0308 2.0364 2.0436 2.0481 2.0505 2.0621 2.0898 2.1341 2.1367 2.1816 2.1850 2.1914 2.1952 2.2062 2.2274 2.2332 2.2383 2.2437 2.2563 2.2598 2.2640 2.2761 2.2828 2.2944 2.3147 2.3471 2.3536 2.3641 2.3862 2.4010 2.4102 2.4114 2.4200 2.4230 2.4323 2.4394 2.4652 2.4686 2.5033 2.5073 2.5115 2.5278 2.5813 2.6277 2.6510 2.6556 2.6981 2.7517 2.7564 2.7686 2.7798 2.7862 2.8814 2.8942 2.8970 2.9513 2.9903 3.1186 3.2893 3.6449 3.7116 3.8029 3.9666 3.9782 4.0004 4.2007 4.4336 4.8122 4.9098 5.0692 5.1955 5.2796 5.2924 5.3744 5.4378 5.5453 5.7396 5.9124 6.1591 6.3259 6.4602 6.7237 6.8565 6.8975 7.0037 7.0442 7.1250 7.3532 7.4110 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5279 -13.4810 -7.3082 -6.9044 -6.0570 -5.8981 -5.1107 -5.0452 -5.0404 -4.2024 -4.1911 -4.1452 -3.8268 -3.4473 -3.1064 -3.0438 -2.6847 -2.5195 -2.3675 -2.2771 -2.2590 -1.8756 -1.8634 -1.8608 -1.8519 -1.8346 -1.7953 -1.7809 -1.7741 -1.7462 -1.7337 -1.6955 -1.6554 -1.6255 -1.3741 -1.3715 -1.3627 -1.3512 -1.3334 -1.3311 -1.2493 -1.2444 -1.2067 -1.1817 -1.1754 -1.1626 -1.1536 -1.1315 -1.1168 -1.1111 -1.1005 -1.0708 -1.0001 -0.9988 -0.9744 -0.9541 -0.9341 -0.9194 -0.9141 -0.8437 -0.7969 -0.7948 -0.7882 -0.7465 -0.7440 -0.7133 -0.6606 -0.6083 -0.6022 -0.5762 -0.4873 -0.4781 -0.4602 -0.4373 -0.4313 -0.3898 -0.3878 -0.3820 -0.3318 -0.3069 -0.2787 -0.2385 -0.2361 -0.2269 -0.1769 -0.1675 -0.0860 -0.0843 -0.0288 -0.0249 0.0044 0.0070 0.0544 0.0546 0.1329 0.1722 0.1989 0.2060 0.2121 0.2236 0.2394 0.2433 0.2612 0.2651 0.2880 0.3437 0.3561 0.3583 0.3609 0.3788 0.3828 0.3863 0.3885 0.3956 0.4383 0.4469 0.4925 0.5713 0.5846 0.5880 0.6098 0.6128 0.6423 0.6513 0.6553 0.6718 0.6727 0.6751 0.7007 0.7033 0.7612 0.7639 0.7869 0.7977 0.8050 0.8162 0.8243 0.8265 0.8290 0.8523 0.8645 0.9260 0.9499 0.9576 0.9625 0.9712 0.9798 0.9882 0.9979 1.0007 1.0077 1.0340 1.0420 1.0569 1.0881 1.0929 1.0966 1.1197 1.2081 1.2200 1.2520 1.2541 1.2770 1.2810 1.2957 1.3003 1.3013 1.3086 1.3208 1.3473 1.3488 1.4016 1.4075 1.4244 1.4265 1.4372 1.4617 1.4920 1.4949 1.4979 1.5009 1.5578 1.5644 1.5664 1.5707 1.5853 1.5939 1.6657 1.7054 1.7076 1.7111 1.7135 1.7294 1.7519 1.7569 1.7610 1.7728 1.7801 1.7859 1.8051 1.8080 1.8508 1.8773 1.8930 1.8967 1.9310 1.9321 1.9412 1.9715 1.9895 1.9949 1.9973 2.0044 2.0091 2.0305 2.0349 2.0436 2.0542 2.0750 2.0776 2.1009 2.1378 2.1408 2.1596 2.2137 2.2272 2.2438 2.2704 2.2918 2.3168 2.3222 2.3305 2.3407 2.3464 2.3562 2.3721 2.3729 2.3743 2.3777 2.3885 2.4114 2.4589 2.4629 2.4699 2.4788 2.4900 2.4969 2.5001 2.5080 2.5159 2.5182 2.5323 2.5392 2.5516 2.5561 2.5782 2.5824 2.6253 2.6347 2.6501 2.8615 2.8774 2.9914 2.9921 3.0125 3.2936 3.5603 3.5840 4.0112 4.0203 4.0657 4.1995 4.2768 4.2934 4.4514 4.4984 4.5138 4.5230 4.5306 4.6891 4.7016 4.7435 5.4770 5.5582 5.6919 5.7358 5.7544 5.7627 5.8519 6.1251 6.1904 6.1942 6.2613 6.5763 6.6384 6.6752 6.7492 6.8227 6.9816 7.0064 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5280 -13.4811 -7.3058 -6.9080 -6.3897 -5.9187 -5.4287 -5.3605 -4.4754 -4.1123 -3.5962 -3.5952 -3.2680 -2.9420 -2.8978 -2.8890 -2.8878 -2.7310 -2.5742 -2.4960 -2.4934 -2.4302 -2.1030 -2.0979 -2.0752 -2.0551 -2.0297 -1.9264 -1.8870 -1.8404 -1.8262 -1.8159 -1.6799 -1.6595 -1.5024 -1.3898 -1.3804 -1.3772 -1.3669 -1.3501 -1.2648 -1.2306 -1.2294 -1.2246 -1.2079 -1.2016 -1.1539 -1.0328 -1.0203 -0.9717 -0.9632 -0.9493 -0.9295 -0.9272 -0.9231 -0.9169 -0.9123 -0.8612 -0.8591 -0.8403 -0.8264 -0.8219 -0.7580 -0.6521 -0.6286 -0.5691 -0.5323 -0.5096 -0.5008 -0.4903 -0.4754 -0.4379 -0.4350 -0.4124 -0.3982 -0.3908 -0.3809 -0.3771 -0.3497 -0.2781 -0.1662 -0.1442 -0.1435 -0.1131 -0.1073 -0.1048 -0.0864 -0.0706 -0.0296 -0.0225 -0.0180 -0.0004 0.0175 0.0192 0.0220 0.0259 0.1146 0.1161 0.1449 0.1726 0.2746 0.2854 0.3006 0.3032 0.3113 0.3144 0.3338 0.3391 0.3617 0.3625 0.3671 0.3690 0.4185 0.4368 0.4580 0.4806 0.4842 0.4851 0.5308 0.5395 0.5717 0.5736 0.5795 0.5837 0.6184 0.6338 0.6464 0.6501 0.6581 0.6771 0.7577 0.7782 0.7821 0.8024 0.8141 0.8168 0.8218 0.8560 0.9244 0.9277 0.9294 0.9573 0.9750 0.9819 0.9859 0.9947 1.0159 1.0183 1.0282 1.0312 1.0447 1.0660 1.0843 1.0973 1.1054 1.1737 1.1838 1.1959 1.1969 1.2022 1.2177 1.2468 1.2477 1.2500 1.2654 1.2727 1.3416 1.3438 1.3502 1.3727 1.3864 1.3929 1.4098 1.4211 1.4471 1.4603 1.4890 1.5305 1.5430 1.5479 1.5555 1.5642 1.5904 1.6276 1.6448 1.6454 1.6635 1.6728 1.6829 1.7087 1.7143 1.7421 1.7665 1.7938 1.7977 1.8203 1.8379 1.8401 1.8491 1.8739 1.8972 1.8993 1.9116 1.9386 1.9420 1.9643 1.9675 1.9822 2.0075 2.0114 2.0281 2.0312 2.0346 2.0426 2.0482 2.0513 2.0660 2.0907 2.1300 2.1439 2.1817 2.1840 2.1921 2.1951 2.2067 2.2266 2.2324 2.2371 2.2450 2.2523 2.2629 2.2683 2.2730 2.2824 2.2943 2.3153 2.3458 2.3542 2.3604 2.3861 2.4003 2.4101 2.4114 2.4196 2.4232 2.4323 2.4397 2.4652 2.4709 2.5034 2.5076 2.5132 2.5274 2.5799 2.6269 2.6517 2.6573 2.6978 2.7507 2.7574 2.7689 2.7813 2.7838 2.8758 2.8936 2.8995 2.9482 2.9964 3.1134 3.2914 3.6573 3.6962 3.8024 3.9440 3.9722 4.0011 4.1891 4.4332 4.8311 4.8904 5.0615 5.1960 5.2744 5.2872 5.3011 5.4712 5.5549 5.7309 5.9156 6.1604 6.3084 6.4372 6.7122 6.8625 6.8943 6.9855 7.0728 7.1954 7.3380 7.4036 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5279 -13.4810 -7.3082 -6.9042 -6.0564 -5.8992 -5.1123 -5.0460 -5.0384 -4.2011 -4.1893 -4.1459 -3.8295 -3.4497 -3.0984 -3.0420 -2.6995 -2.5164 -2.3633 -2.2783 -2.2561 -1.8756 -1.8639 -1.8601 -1.8518 -1.8367 -1.7953 -1.7808 -1.7731 -1.7480 -1.7326 -1.6935 -1.6554 -1.6255 -1.3739 -1.3717 -1.3626 -1.3512 -1.3349 -1.3291 -1.2514 -1.2387 -1.2111 -1.1816 -1.1756 -1.1623 -1.1555 -1.1316 -1.1161 -1.1118 -1.1024 -1.0688 -1.0005 -0.9981 -0.9746 -0.9532 -0.9337 -0.9202 -0.9146 -0.8437 -0.7963 -0.7951 -0.7885 -0.7474 -0.7436 -0.7128 -0.6606 -0.6062 -0.6001 -0.5785 -0.4861 -0.4783 -0.4593 -0.4379 -0.4325 -0.3895 -0.3880 -0.3864 -0.3319 -0.3059 -0.2813 -0.2376 -0.2356 -0.2296 -0.1816 -0.1572 -0.0867 -0.0822 -0.0292 -0.0247 0.0045 0.0070 0.0542 0.0547 0.1315 0.1723 0.1993 0.2047 0.2127 0.2249 0.2389 0.2435 0.2612 0.2654 0.2875 0.3430 0.3567 0.3585 0.3601 0.3786 0.3818 0.3866 0.3893 0.3967 0.4385 0.4461 0.4924 0.5710 0.5842 0.5888 0.6081 0.6151 0.6426 0.6505 0.6556 0.6713 0.6728 0.6749 0.7018 0.7038 0.7606 0.7649 0.7864 0.7975 0.8050 0.8177 0.8250 0.8260 0.8296 0.8533 0.8604 0.9217 0.9500 0.9584 0.9631 0.9706 0.9778 0.9896 0.9994 1.0007 1.0077 1.0359 1.0465 1.0542 1.0880 1.0938 1.0963 1.1200 1.2069 1.2196 1.2507 1.2546 1.2749 1.2839 1.2956 1.3008 1.3024 1.3076 1.3218 1.3474 1.3487 1.4008 1.4042 1.4254 1.4273 1.4363 1.4626 1.4927 1.4955 1.4965 1.5016 1.5571 1.5646 1.5651 1.5702 1.5853 1.5918 1.6611 1.7054 1.7088 1.7105 1.7142 1.7266 1.7527 1.7581 1.7617 1.7766 1.7790 1.7860 1.8036 1.8099 1.8520 1.8775 1.8923 1.8982 1.9327 1.9389 1.9395 1.9716 1.9896 1.9944 1.9978 2.0034 2.0067 2.0214 2.0403 2.0440 2.0543 2.0708 2.0797 2.1008 2.1381 2.1421 2.1589 2.2150 2.2271 2.2440 2.2692 2.2922 2.3166 2.3234 2.3315 2.3422 2.3457 2.3553 2.3718 2.3730 2.3744 2.3770 2.3884 2.4113 2.4584 2.4633 2.4700 2.4788 2.4898 2.4971 2.5004 2.5080 2.5167 2.5183 2.5316 2.5391 2.5516 2.5568 2.5754 2.5824 2.6254 2.6347 2.6485 2.8618 2.8815 2.9899 2.9917 3.0112 3.2896 3.5605 3.5836 4.0123 4.0198 4.0685 4.2162 4.2801 4.2936 4.4598 4.5009 4.5056 4.5276 4.5300 4.6791 4.7016 4.7226 5.4795 5.5581 5.7153 5.7369 5.7544 5.7650 5.8799 6.1051 6.1887 6.1950 6.2551 6.5213 6.6360 6.6566 6.7546 6.8524 6.9959 7.0076 the Fermi energy is 2.3051 ev ! total energy = -4875.93733685 Ry Harris-Foulkes estimate = -4875.93733685 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70742.09997458 Ry hartree contribution = 35907.75282610 Ry xc contribution = -2022.10212264 Ry ewald contribution = 31982.83093832 Ry Dispersion Correction = -2.25745239 Ry smearing contrib. (-TS) = -0.06155166 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell convergence has been achieved in 61 iterations negative rho (up, down): 6.231E-04 4.929E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00001779 0.00035612 0.00787410 atom 2 type 1 force = -0.00041492 0.00000178 0.00780516 atom 3 type 1 force = -0.00009158 0.00005785 0.00603542 atom 4 type 1 force = 0.00000830 -0.00000464 0.00728359 atom 5 type 1 force = -0.00015304 0.00031030 -0.01436494 atom 6 type 1 force = -0.00011899 0.00026697 -0.01451776 atom 7 type 1 force = -0.00031783 -0.00098906 0.00267594 atom 8 type 1 force = -0.00041832 -0.00013155 0.00000094 atom 9 type 1 force = -0.00096886 -0.00122965 -0.00081667 atom 10 type 1 force = 0.00066776 0.00250985 -0.00170895 atom 11 type 1 force = -0.00042263 -0.00081246 0.00056943 atom 12 type 1 force = -0.00075255 0.00163445 0.00138609 atom 13 type 1 force = -0.00001950 -0.00037368 0.00787209 atom 14 type 1 force = 0.00023988 0.00002020 0.00781627 atom 15 type 1 force = -0.00012108 -0.00006633 0.00617969 atom 16 type 1 force = 0.00002071 0.00006018 0.00624919 atom 17 type 1 force = -0.00051218 0.00027633 -0.01447691 atom 18 type 1 force = -0.00020598 0.00064802 -0.01431740 atom 19 type 1 force = -0.00105836 -0.00039407 -0.00000018 atom 20 type 1 force = 0.00058626 0.00031914 0.00004657 atom 21 type 1 force = 0.00138081 -0.00061342 -0.00212919 atom 22 type 1 force = 0.00071736 -0.00114120 -0.00000171 atom 23 type 1 force = -0.00100041 -0.00138678 -0.00100404 atom 24 type 1 force = 0.00063165 0.00187288 -0.00218359 atom 25 type 1 force = 0.00000838 -0.00027463 0.00783282 atom 26 type 1 force = 0.00039940 0.00000708 0.00784043 atom 27 type 1 force = 0.00004490 0.00007235 0.00619586 atom 28 type 1 force = -0.00001725 -0.00000245 0.00617409 atom 29 type 1 force = -0.00097033 0.00030182 -0.01420358 atom 30 type 1 force = -0.00089660 0.00060908 -0.01471587 atom 31 type 1 force = 0.00100782 0.00033587 -0.00066256 atom 32 type 1 force = 0.00107237 0.00038748 0.00240552 atom 33 type 1 force = 0.00016507 -0.00036733 -0.00052001 atom 34 type 1 force = -0.00015627 -0.00053045 -0.00180725 atom 35 type 1 force = 0.00110708 -0.00025711 0.00015524 atom 36 type 1 force = 0.00058542 -0.00164903 -0.00077709 atom 37 type 1 force = 0.00001205 0.00026609 0.00776804 atom 38 type 1 force = -0.00025180 0.00003286 0.00784538 atom 39 type 1 force = 0.00004182 -0.00006314 0.00611703 atom 40 type 1 force = -0.00005955 0.00004702 0.00624146 atom 41 type 1 force = -0.00016960 0.00031750 -0.01429472 atom 42 type 1 force = -0.00099140 -0.00013465 -0.01397118 atom 43 type 1 force = -0.00012002 -0.00051269 0.00147460 atom 44 type 1 force = 0.00063901 -0.00072122 0.00192164 atom 45 type 1 force = -0.00059644 0.00002574 0.00125347 atom 46 type 1 force = 0.00000799 -0.00009729 0.00013853 atom 47 type 1 force = 0.00139666 0.00027163 -0.00178527 atom 48 type 1 force = -0.00046123 0.00108282 -0.00008769 atom 49 type 2 force = 0.00027273 -0.00156942 0.00193100 atom 50 type 2 force = 0.00293090 -0.00100207 -0.00088197 atom 51 type 3 force = -0.00203745 -0.00069281 0.00092468 atom 52 type 3 force = 0.00126147 0.00269582 0.00136408 atom 53 type 3 force = -0.00071298 -0.00027444 -0.00072576 atom 54 type 3 force = -0.00117084 0.00050433 0.00057597 Total force = 0.010940 Total SCF correction = 0.000027 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.231E-04 4.929E-04 total stress (Ry/bohr**3) (kbar) P= -27.93 -0.00024981 -0.00000030 0.00000319 -36.75 -0.04 0.47 -0.00000030 -0.00025177 -0.00000148 -0.04 -37.04 -0.22 0.00000319 -0.00000148 -0.00006795 0.47 -0.22 -10.00 number of scf cycles = 85 number of bfgs steps = 84 energy old = -4875.9371200359 Ry energy new = -4875.9373368457 Ry CASE: energy _new < energy _old new trust radius = 0.0527049873 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.761509213 3.520584437 5.204885693 Ni 3.516803850 1.762124977 5.210466309 Ni 3.513768607 3.509913611 6.930693497 Ni 1.769253127 1.763917669 6.931471057 Ni 1.744696998 3.536751522 8.594403362 Ni 3.526552802 1.768784816 8.690040896 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.767112434 7.038882452 5.207675343 Ni 3.518225206 5.279652685 5.206994197 Ni 3.513704777 7.048707106 6.934628835 Ni 1.766052936 5.280422474 6.911434248 Ni 1.732583433 7.027607636 8.593182087 Ni 3.516430667 5.281500470 8.608458794 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.271974685 3.518645270 5.209211155 Ni 7.032181131 1.762480752 5.200055351 Ni 7.034004252 3.517455400 6.909934126 Ni 5.259360546 1.763516738 6.925017601 Ni 5.285701203 3.538010204 8.588683789 Ni 7.022315739 1.766804946 8.591503471 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.271759221 7.038648588 5.207057903 Ni 7.033334728 5.278897616 5.200525661 Ni 7.035919725 7.041389464 6.900879882 Ni 5.269374339 5.276990339 6.906778709 Ni 5.295720567 7.014910438 8.582051341 Ni 7.033847098 5.276810074 8.589753499 N 3.545286156 1.560299570 10.680835190 N 2.344239283 1.995352960 11.380259461 H 4.344211145 2.097598905 11.037980161 H 3.731883224 0.554599791 10.812432757 H 2.217575895 1.405419013 12.211309402 H 1.569702224 1.797217460 10.725433717 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001033 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001031 negative rho (up, down): 6.254E-04 4.963E-04 total cpu time spent up to now is 17992.3 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.401E-04 4.928E-04 total cpu time spent up to now is 18014.5 secs total energy = -4875.93746139 Ry Harris-Foulkes estimate = -4875.93753938 Ry estimated scf accuracy < 0.00058109 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.0 negative rho (up, down): 6.432E-04 4.945E-04 total cpu time spent up to now is 18022.4 secs total energy = -4875.93729639 Ry Harris-Foulkes estimate = -4875.93762492 Ry estimated scf accuracy < 0.01182513 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 1.0 negative rho (up, down): 6.506E-04 5.026E-04 total cpu time spent up to now is 18029.5 secs total energy = -4875.93719697 Ry Harris-Foulkes estimate = -4875.93777182 Ry estimated scf accuracy < 0.06218819 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 1.0 negative rho (up, down): 6.579E-04 5.110E-04 total cpu time spent up to now is 18036.6 secs total energy = -4875.93743806 Ry Harris-Foulkes estimate = -4875.93752667 Ry estimated scf accuracy < 0.00245726 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 1.0 negative rho (up, down): 6.403E-04 4.972E-04 total cpu time spent up to now is 18043.6 secs total energy = -4875.93743438 Ry Harris-Foulkes estimate = -4875.93754227 Ry estimated scf accuracy < 0.00374843 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.0 negative rho (up, down): 6.269E-04 4.905E-04 total cpu time spent up to now is 18051.4 secs total energy = -4875.93743144 Ry Harris-Foulkes estimate = -4875.93756393 Ry estimated scf accuracy < 0.00254217 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.0 negative rho (up, down): 6.265E-04 4.905E-04 total cpu time spent up to now is 18059.2 secs total energy = -4875.93749378 Ry Harris-Foulkes estimate = -4875.93751343 Ry estimated scf accuracy < 0.00032376 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 1.0 negative rho (up, down): 6.251E-04 4.908E-04 total cpu time spent up to now is 18066.4 secs total energy = -4875.93750469 Ry Harris-Foulkes estimate = -4875.93750747 Ry estimated scf accuracy < 0.00004909 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-09, avg # of iterations = 1.2 negative rho (up, down): 6.236E-04 4.928E-04 total cpu time spent up to now is 18074.0 secs total energy = -4875.93750395 Ry Harris-Foulkes estimate = -4875.93751287 Ry estimated scf accuracy < 0.00016885 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-09, avg # of iterations = 2.0 negative rho (up, down): 6.241E-04 4.911E-04 total cpu time spent up to now is 18081.7 secs total energy = -4875.93750501 Ry Harris-Foulkes estimate = -4875.93751182 Ry estimated scf accuracy < 0.00007059 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-09, avg # of iterations = 1.4 negative rho (up, down): 6.231E-04 4.919E-04 total cpu time spent up to now is 18089.1 secs total energy = -4875.93750846 Ry Harris-Foulkes estimate = -4875.93751082 Ry estimated scf accuracy < 0.00005101 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-09, avg # of iterations = 1.0 negative rho (up, down): 6.229E-04 4.918E-04 total cpu time spent up to now is 18096.2 secs total energy = -4875.93750830 Ry Harris-Foulkes estimate = -4875.93751159 Ry estimated scf accuracy < 0.00004927 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-09, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.923E-04 total cpu time spent up to now is 18103.3 secs total energy = -4875.93750108 Ry Harris-Foulkes estimate = -4875.93751972 Ry estimated scf accuracy < 0.00232421 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.94E-09, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.922E-04 total cpu time spent up to now is 18110.4 secs total energy = -4875.93751044 Ry Harris-Foulkes estimate = -4875.93751082 Ry estimated scf accuracy < 0.00000533 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.922E-04 total cpu time spent up to now is 18117.5 secs total energy = -4875.93750972 Ry Harris-Foulkes estimate = -4875.93751172 Ry estimated scf accuracy < 0.00008607 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.0 negative rho (up, down): 6.224E-04 4.922E-04 total cpu time spent up to now is 18124.6 secs total energy = -4875.93751064 Ry Harris-Foulkes estimate = -4875.93751096 Ry estimated scf accuracy < 0.00000785 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.0 negative rho (up, down): 6.223E-04 4.925E-04 total cpu time spent up to now is 18131.8 secs total energy = -4875.93751070 Ry Harris-Foulkes estimate = -4875.93751102 Ry estimated scf accuracy < 0.00000591 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.924E-04 total cpu time spent up to now is 18139.0 secs total energy = -4875.93751088 Ry Harris-Foulkes estimate = -4875.93751093 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.925E-04 total cpu time spent up to now is 18146.1 secs total energy = -4875.93751091 Ry Harris-Foulkes estimate = -4875.93751094 Ry estimated scf accuracy < 0.00000057 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.0 negative rho (up, down): 6.222E-04 4.925E-04 total cpu time spent up to now is 18154.1 secs total energy = -4875.93751090 Ry Harris-Foulkes estimate = -4875.93751096 Ry estimated scf accuracy < 0.00000102 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.925E-04 total cpu time spent up to now is 18161.2 secs total energy = -4875.93751092 Ry Harris-Foulkes estimate = -4875.93751096 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.925E-04 total cpu time spent up to now is 18168.3 secs total energy = -4875.93751094 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.924E-04 total cpu time spent up to now is 18175.4 secs total energy = -4875.93751089 Ry Harris-Foulkes estimate = -4875.93751099 Ry estimated scf accuracy < 0.00000981 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.924E-04 total cpu time spent up to now is 18182.6 secs total energy = -4875.93751094 Ry Harris-Foulkes estimate = -4875.93751096 Ry estimated scf accuracy < 0.00000090 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.924E-04 total cpu time spent up to now is 18189.7 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.924E-04 total cpu time spent up to now is 18196.9 secs total energy = -4875.93751094 Ry Harris-Foulkes estimate = -4875.93751096 Ry estimated scf accuracy < 0.00000096 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.924E-04 total cpu time spent up to now is 18204.0 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.924E-04 total cpu time spent up to now is 18211.1 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.924E-04 total cpu time spent up to now is 18218.2 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18225.4 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18232.6 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18239.8 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751096 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18246.9 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18253.9 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18261.0 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18268.1 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18275.1 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.79E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18282.7 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-12, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18289.8 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18296.8 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 1.0E-08 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18304.0 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 6.8E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18311.1 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18318.2 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 9.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18325.4 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18332.4 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18339.4 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18346.5 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18353.6 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.83E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18360.9 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 7.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.83E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18368.1 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.80E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18375.1 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.78E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18382.2 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.91E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18389.3 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 6.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.91E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18396.4 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.91E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18403.4 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18410.6 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.14E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18417.7 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 9.9E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18424.7 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 3.3E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18431.9 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18439.0 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 7.4E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18446.1 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 6.3E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18453.3 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 5.4E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18460.4 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18467.5 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18474.6 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 7.4E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18481.7 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18488.8 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 3.2E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18495.9 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 18503.0 secs total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 2.2E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.923E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7308 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7316 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6629 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6665 constr: 0.0000 atom: 5 charge: 7.6873 magn: 0.6277 constr: 0.0000 atom: 6 charge: 7.6874 magn: 0.6319 constr: 0.0000 atom: 7 charge: 7.6931 magn: 0.6206 constr: 0.0000 atom: 8 charge: 7.6930 magn: 0.6331 constr: 0.0000 atom: 9 charge: 7.6883 magn: 0.6454 constr: 0.0000 atom: 10 charge: 7.6870 magn: 0.6481 constr: 0.0000 atom: 11 charge: 7.6809 magn: 0.7177 constr: 0.0000 atom: 12 charge: 7.6620 magn: 0.5892 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6623 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6554 constr: 0.0000 atom: 17 charge: 7.6874 magn: 0.6293 constr: 0.0000 atom: 18 charge: 7.6876 magn: 0.6189 constr: 0.0000 atom: 19 charge: 7.6928 magn: 0.6203 constr: 0.0000 atom: 20 charge: 7.6932 magn: 0.6340 constr: 0.0000 atom: 21 charge: 7.6875 magn: 0.6549 constr: 0.0000 atom: 22 charge: 7.6901 magn: 0.6480 constr: 0.0000 atom: 23 charge: 7.6792 magn: 0.7057 constr: 0.0000 atom: 24 charge: 7.6806 magn: 0.7037 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7329 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6627 constr: 0.0000 atom: 28 charge: 7.6810 magn: 0.6567 constr: 0.0000 atom: 29 charge: 7.6877 magn: 0.6193 constr: 0.0000 atom: 30 charge: 7.6874 magn: 0.6330 constr: 0.0000 atom: 31 charge: 7.6937 magn: 0.6194 constr: 0.0000 atom: 32 charge: 7.6922 magn: 0.6352 constr: 0.0000 atom: 33 charge: 7.6902 magn: 0.6469 constr: 0.0000 atom: 34 charge: 7.6897 magn: 0.6445 constr: 0.0000 atom: 35 charge: 7.6810 magn: 0.7105 constr: 0.0000 atom: 36 charge: 7.6761 magn: 0.6884 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7334 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7324 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6618 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6543 constr: 0.0000 atom: 41 charge: 7.6875 magn: 0.6207 constr: 0.0000 atom: 42 charge: 7.6875 magn: 0.6208 constr: 0.0000 atom: 43 charge: 7.6934 magn: 0.6190 constr: 0.0000 atom: 44 charge: 7.6926 magn: 0.6334 constr: 0.0000 atom: 45 charge: 7.6894 magn: 0.6474 constr: 0.0000 atom: 46 charge: 7.6911 magn: 0.6470 constr: 0.0000 atom: 47 charge: 7.6788 magn: 0.7054 constr: 0.0000 atom: 48 charge: 7.6774 magn: 0.7185 constr: 0.0000 atom: 49 charge: 0.8835 magn: 0.0039 constr: 0.0000 atom: 50 charge: 0.3685 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.2144 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5831 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0847 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.2244 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 18510.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5581 -13.4711 -7.3266 -6.9204 -6.6857 -5.9896 -5.6889 -4.3837 -3.8635 -3.8541 -3.8533 -3.8477 -3.1698 -3.0958 -3.0947 -3.0877 -2.9975 -2.7123 -2.6003 -2.5927 -2.5881 -2.5874 -2.4121 -2.3832 -2.3796 -2.3279 -2.3275 -2.3161 -2.2752 -2.2749 -2.1888 -2.1883 -2.1863 -2.1097 -1.9343 -1.9235 -1.9201 -1.8844 -1.8843 -1.7099 -1.6498 -1.6497 -1.6450 -1.5827 -1.5352 -1.5341 -1.5317 -1.5123 -1.5114 -1.4975 -1.3909 -1.3896 -1.3847 -1.3789 -1.3686 -1.3572 -1.1888 -1.0943 -1.0935 -1.0920 -1.0885 -1.0874 -1.0869 -1.0820 -1.0783 -0.9497 -0.9467 -0.9458 -0.9423 -0.9420 -0.9407 -0.9292 -0.9279 -0.9240 -0.9151 -0.8641 -0.8629 -0.8618 -0.8602 -0.8388 -0.8373 -0.8340 -0.8155 -0.7403 -0.7401 -0.7389 -0.7362 -0.6619 -0.6051 -0.5653 -0.5632 -0.5609 -0.5384 -0.5087 -0.5074 -0.5044 -0.4826 -0.3715 -0.3690 -0.3680 -0.3624 -0.3313 -0.3133 -0.3105 -0.2986 -0.2851 -0.2233 -0.2150 -0.2115 -0.2101 -0.2062 -0.2005 -0.1996 -0.1976 -0.1434 -0.1399 -0.1395 -0.1325 -0.1001 -0.0925 -0.0920 -0.0824 -0.0799 0.0059 0.0122 0.0198 0.0208 0.0269 0.0324 0.0507 0.0682 0.1697 0.1709 0.1746 0.1947 0.2100 0.2105 0.3639 0.3679 0.3758 0.3909 0.4128 0.4558 0.4715 0.4721 0.4722 0.4724 0.4806 0.4880 0.5281 0.5319 0.5350 0.5432 0.5550 0.5616 0.5626 0.5773 0.5790 0.6418 0.6426 0.6647 0.6905 0.6934 0.6971 0.7299 0.7479 0.7488 0.7500 0.7609 0.7804 0.7861 0.7871 0.7880 0.7963 0.8191 0.8217 0.8518 0.8544 0.8627 0.8784 0.8793 0.8803 0.8898 0.8906 0.9446 0.9615 0.9622 0.9653 0.9859 0.9914 0.9924 1.0005 1.0157 1.0429 1.0456 1.0476 1.0535 1.1053 1.1436 1.1551 1.1635 1.1955 1.1995 1.2171 1.2187 1.2217 1.2230 1.2250 1.2259 1.2285 1.2345 1.3235 1.3753 1.3807 1.3876 1.3974 1.4146 1.4174 1.4183 1.4475 1.4818 1.4928 1.5292 1.5312 1.5581 1.5656 1.5663 1.5684 1.5786 1.5821 1.5829 1.6209 1.6215 1.6409 1.6514 1.6540 1.7123 1.7163 1.7201 1.7319 1.7341 1.7368 1.7425 1.7460 1.7493 1.7499 1.7691 1.8428 1.8452 1.8500 1.8501 1.8597 1.8614 1.8658 1.8681 1.8889 1.8915 1.9533 2.1274 2.1296 2.4631 2.4703 2.4741 2.5159 2.5204 2.5279 2.5375 2.6412 3.0946 3.1063 3.1070 3.1199 3.1998 3.2510 3.2647 3.2816 3.2846 3.5937 3.6027 3.6116 3.8245 4.2824 5.1322 5.1421 5.1647 5.1888 5.2261 5.2739 5.5063 6.1087 6.4049 6.5590 6.7006 6.7209 6.7367 6.8295 6.8596 6.8598 6.9096 7.0482 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5581 -13.4711 -7.3292 -6.9112 -6.3419 -5.9616 -5.3815 -5.3122 -4.4352 -4.0807 -3.6068 -3.6015 -3.2580 -3.0282 -2.9789 -2.9693 -2.9575 -2.8001 -2.7143 -2.7050 -2.6606 -2.6109 -2.4211 -2.4040 -2.3644 -2.2818 -2.2470 -2.2051 -2.1978 -2.0907 -2.0720 -2.0648 -2.0496 -2.0093 -1.8683 -1.8203 -1.8037 -1.7805 -1.7703 -1.7416 -1.7261 -1.7179 -1.7072 -1.6157 -1.5839 -1.5235 -1.4922 -1.4888 -1.4852 -1.4801 -1.4714 -1.4502 -1.4300 -1.3873 -1.3848 -1.3716 -1.3419 -1.3324 -1.3048 -1.2930 -1.2899 -1.2765 -1.2241 -1.2106 -1.1987 -1.1237 -1.0412 -1.0366 -0.9668 -0.9608 -0.9199 -0.9128 -0.9105 -0.9076 -0.8991 -0.8964 -0.8947 -0.8841 -0.8407 -0.7292 -0.7247 -0.6847 -0.6801 -0.6517 -0.6310 -0.6176 -0.6062 -0.5658 -0.5431 -0.5285 -0.5093 -0.5074 -0.5055 -0.4918 -0.4815 -0.4646 -0.4517 -0.4417 -0.3961 -0.3659 -0.3629 -0.2954 -0.2544 -0.2526 -0.2315 -0.2307 -0.2255 -0.2180 -0.2020 -0.2010 -0.1967 -0.1852 -0.1462 -0.1326 -0.1103 -0.0888 -0.0831 -0.0592 -0.0556 -0.0247 -0.0181 -0.0014 0.0037 0.0078 0.0090 0.0159 0.0486 0.0610 0.1098 0.1213 0.1341 0.1369 0.1444 0.1559 0.1679 0.1702 0.1957 0.1989 0.2160 0.3103 0.3186 0.3373 0.3433 0.3599 0.3647 0.3731 0.3775 0.3822 0.3840 0.4068 0.4151 0.4199 0.4498 0.4516 0.5178 0.5746 0.5774 0.5927 0.6031 0.6084 0.6205 0.6233 0.6303 0.6314 0.6360 0.6431 0.6581 0.6829 0.7648 0.7753 0.7816 0.7834 0.8254 0.8302 0.8388 0.8439 0.9000 0.9057 0.9072 0.9229 0.9370 0.9557 0.9826 1.0004 1.0037 1.0280 1.0312 1.0399 1.0910 1.1054 1.1280 1.1331 1.1381 1.1514 1.1635 1.1654 1.1752 1.1889 1.1957 1.2026 1.2173 1.2320 1.2556 1.2635 1.2658 1.2736 1.2777 1.2860 1.2988 1.3558 1.3632 1.3754 1.3804 1.3876 1.3913 1.3955 1.4019 1.4319 1.4487 1.4506 1.4791 1.4818 1.4858 1.4886 1.5270 1.5494 1.5523 1.5585 1.5594 1.5650 1.5793 1.5837 1.5878 1.5980 1.6064 1.6104 1.6245 1.6408 1.6455 1.6639 1.6656 1.6719 1.6746 1.6782 1.6834 1.7055 1.7070 1.7437 1.7474 1.7530 1.7538 1.7647 1.7854 1.8466 1.8635 1.8694 1.9023 1.9063 1.9655 2.1425 2.1478 2.1882 2.1958 2.3457 2.3477 2.3892 2.4260 2.4322 2.6171 2.8239 3.3740 3.4284 3.5805 3.6106 3.6337 3.7304 3.9252 4.0649 4.5988 4.6799 4.9441 4.9524 4.9680 5.0086 5.1923 5.2362 5.3730 5.5867 5.7389 6.0446 6.2757 6.4510 6.5316 6.7666 6.8478 6.9012 6.9640 7.0365 7.1904 7.2264 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5579 -13.4721 -7.3288 -6.9110 -6.0232 -5.9126 -5.0693 -5.0062 -5.0012 -4.1839 -4.1732 -4.1339 -3.8135 -3.4968 -3.1536 -3.0927 -2.8194 -2.6597 -2.4994 -2.4462 -2.4273 -2.2023 -2.1804 -2.1777 -2.1713 -2.1240 -2.0933 -2.0672 -2.0388 -2.0328 -2.0061 -1.9907 -1.9573 -1.9185 -1.7842 -1.7800 -1.7591 -1.7524 -1.7174 -1.7173 -1.6993 -1.6376 -1.6276 -1.6217 -1.6102 -1.6062 -1.5874 -1.5722 -1.5463 -1.5436 -1.5285 -1.5140 -1.4834 -1.4798 -1.4765 -1.4700 -1.4306 -1.4041 -1.3971 -1.3756 -1.3220 -1.3208 -1.1846 -1.1817 -1.1587 -1.1519 -1.1278 -1.0620 -1.0569 -1.0230 -1.0047 -1.0034 -0.9530 -0.9393 -0.9347 -0.9069 -0.8713 -0.8663 -0.7378 -0.7208 -0.7146 -0.7116 -0.7102 -0.7067 -0.6904 -0.6366 -0.6282 -0.6112 -0.6094 -0.6042 -0.5469 -0.5218 -0.5214 -0.5127 -0.4119 -0.3920 -0.3900 -0.3321 -0.3095 -0.3062 -0.2900 -0.2585 -0.2543 -0.2434 -0.2231 -0.2205 -0.2119 -0.1951 -0.1793 -0.1550 -0.1532 -0.1491 -0.1452 -0.1440 -0.0587 -0.0561 -0.0509 -0.0347 -0.0157 -0.0030 0.0016 0.0048 0.0131 0.0245 0.0279 0.0554 0.0572 0.0622 0.0779 0.0901 0.1207 0.1271 0.1295 0.1447 0.1548 0.1739 0.1836 0.1886 0.2005 0.2118 0.2688 0.3115 0.3162 0.3246 0.3419 0.3580 0.3598 0.3949 0.4099 0.4183 0.4275 0.4290 0.4294 0.4345 0.4370 0.4610 0.4676 0.5237 0.5713 0.5846 0.6282 0.6326 0.6372 0.6499 0.6534 0.6691 0.6722 0.6767 0.6835 0.6874 0.6903 0.7284 0.7579 0.7760 0.7901 0.8009 0.8392 0.8506 0.8533 0.8545 0.8621 0.9343 0.9407 0.9481 0.9543 0.9604 0.9935 1.0225 1.0291 1.0338 1.0741 1.0828 1.0839 1.0881 1.0967 1.0987 1.1045 1.1068 1.1331 1.1483 1.1524 1.1955 1.2026 1.2578 1.2589 1.2698 1.2733 1.2761 1.2820 1.3116 1.3262 1.3333 1.3349 1.3383 1.3524 1.3657 1.3755 1.3853 1.3979 1.4033 1.4403 1.4671 1.4917 1.5035 1.5177 1.5205 1.5672 1.5880 1.5908 1.6070 1.6161 1.6246 1.6271 1.6307 1.6495 1.6565 1.6575 1.6636 1.6688 1.6775 1.6900 1.7164 1.7266 1.7310 1.7377 1.7434 1.7472 1.7480 1.7564 1.7642 1.7660 1.7698 1.7760 1.7804 1.7836 1.8128 1.8483 1.8579 1.8603 1.9294 2.3402 2.4176 2.4525 2.4549 2.5851 2.9195 3.1195 3.1423 3.5603 3.5625 3.7729 3.8817 3.9008 3.9173 4.1479 4.1825 4.2473 4.2833 4.2934 4.4322 4.4358 4.5251 5.3582 5.4217 5.4925 5.5065 5.5192 5.5657 5.6581 5.9218 5.9251 6.0429 6.1650 6.4153 6.4386 6.5544 6.7024 6.7631 6.8034 6.8270 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5580 -13.4722 -7.3265 -6.9141 -6.3405 -5.9454 -5.3839 -5.3156 -4.4407 -4.0849 -3.6034 -3.6016 -3.2734 -3.0104 -2.9787 -2.9661 -2.9578 -2.8083 -2.7136 -2.7049 -2.6639 -2.5971 -2.4209 -2.4048 -2.3608 -2.2814 -2.2543 -2.2073 -2.1997 -2.0913 -2.0729 -2.0650 -2.0493 -2.0026 -1.8649 -1.8208 -1.8034 -1.7806 -1.7705 -1.7416 -1.7299 -1.7196 -1.7085 -1.6148 -1.5876 -1.5251 -1.4928 -1.4889 -1.4846 -1.4798 -1.4695 -1.4506 -1.4298 -1.3871 -1.3847 -1.3733 -1.3420 -1.3317 -1.3046 -1.2942 -1.2888 -1.2780 -1.2256 -1.2105 -1.1992 -1.1238 -1.0412 -1.0361 -0.9672 -0.9618 -0.9197 -0.9127 -0.9101 -0.9071 -0.8989 -0.8972 -0.8941 -0.8852 -0.8406 -0.7299 -0.7260 -0.6846 -0.6792 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1.4797 1.4811 1.4860 1.4887 1.5264 1.5503 1.5523 1.5582 1.5596 1.5659 1.5785 1.5820 1.5890 1.5986 1.6067 1.6115 1.6219 1.6392 1.6464 1.6625 1.6647 1.6707 1.6742 1.6781 1.6834 1.7025 1.7070 1.7437 1.7481 1.7527 1.7542 1.7659 1.7872 1.8439 1.8646 1.8710 1.9023 1.9096 1.9657 2.1418 2.1502 2.1887 2.1947 2.3407 2.3534 2.3792 2.4269 2.4366 2.6126 2.8263 3.3885 3.4108 3.5865 3.5934 3.6314 3.7138 3.9156 4.0622 4.6173 4.6614 4.9462 4.9509 4.9629 4.9983 5.1191 5.2598 5.3732 5.5771 5.7613 6.0450 6.2335 6.4368 6.5233 6.7436 6.8882 6.9163 6.9585 7.0494 7.2042 7.2262 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5579 -13.4720 -7.3288 -6.9108 -6.0221 -5.9142 -5.0707 -5.0056 -5.0006 -4.1826 -4.1715 -4.1345 -3.8161 -3.4989 -3.1460 -3.0911 -2.8308 -2.6585 -2.4976 -2.4468 -2.4247 -2.2024 -2.1804 -2.1779 -2.1713 -2.1221 -2.0930 -2.0696 -2.0386 -2.0328 -2.0070 -1.9884 -1.9573 -1.9185 -1.7843 -1.7801 -1.7586 -1.7531 -1.7178 -1.7166 -1.6994 -1.6387 -1.6261 -1.6193 -1.6102 -1.6062 -1.5901 -1.5725 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0.8617 0.9345 0.9408 0.9481 0.9536 0.9602 0.9925 1.0228 1.0291 1.0345 1.0739 1.0798 1.0838 1.0881 1.0947 1.1010 1.1049 1.1071 1.1324 1.1465 1.1526 1.1959 1.2025 1.2586 1.2589 1.2715 1.2744 1.2752 1.2842 1.3122 1.3300 1.3336 1.3358 1.3383 1.3486 1.3659 1.3751 1.3846 1.3951 1.4029 1.4403 1.4658 1.4908 1.5035 1.5194 1.5211 1.5677 1.5885 1.5904 1.6036 1.6160 1.6248 1.6273 1.6310 1.6506 1.6562 1.6578 1.6638 1.6686 1.6775 1.6893 1.7156 1.7265 1.7312 1.7384 1.7435 1.7471 1.7480 1.7565 1.7639 1.7669 1.7698 1.7762 1.7802 1.7841 1.8128 1.8482 1.8570 1.8602 1.9287 2.3404 2.4196 2.4518 2.4555 2.5849 2.9125 3.1201 3.1412 3.5610 3.5625 3.7759 3.8837 3.9009 3.9348 4.1492 4.1761 4.2555 4.2835 4.3005 4.4290 4.4371 4.4903 5.3740 5.4238 5.4909 5.5052 5.5187 5.5516 5.7129 5.9171 5.9237 6.0268 6.1495 6.4135 6.4442 6.4964 6.7043 6.7850 6.8072 6.8567 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5490 -13.4683 -7.3242 -6.9186 -6.7326 -5.9994 -5.7286 -4.4162 -3.8698 -3.8630 -3.8621 -3.8567 -3.1371 -3.0747 -3.0735 -3.0667 -2.9465 -2.5947 -2.2609 -2.2599 -2.2417 -2.2414 -2.1328 -2.0793 -2.0788 -2.0764 -2.0744 -2.0743 -2.0492 -2.0315 -2.0283 -2.0072 -2.0064 -1.9633 -1.5464 -1.5261 -1.4056 -1.3768 -1.3388 -1.3386 -1.3263 -1.3148 -1.3148 -1.2195 -1.2184 -1.2167 -1.1633 -1.0245 -1.0229 -1.0207 -1.0162 -1.0018 -0.9465 -0.9459 -0.9310 -0.8694 -0.7107 -0.7070 -0.7048 -0.6974 -0.5924 -0.5148 -0.5031 -0.5006 -0.4994 -0.4969 -0.4084 -0.4068 -0.4012 -0.3955 -0.3879 -0.3869 -0.3864 -0.3797 -0.3781 -0.3708 -0.3203 -0.3165 -0.3051 -0.2835 -0.2596 -0.2589 -0.2576 -0.2504 -0.1882 -0.1879 -0.1878 -0.1866 -0.0586 -0.0563 -0.0542 -0.0453 -0.0275 -0.0264 -0.0232 -0.0196 -0.0194 0.1507 0.1524 0.1800 0.1802 0.2376 0.2479 0.2507 0.2574 0.3126 0.3211 0.3363 0.3367 0.3610 0.3682 0.3713 0.3724 0.3802 0.4571 0.4638 0.4640 0.4660 0.4812 0.4839 0.5684 0.5810 0.5827 0.5875 0.5887 0.5914 0.5942 0.6501 0.6524 0.6609 0.6768 0.7824 0.7898 0.7925 0.8095 0.8104 0.8133 0.8229 0.8325 0.9209 0.9216 1.0035 1.0676 1.1268 1.1384 1.1434 1.1615 1.1680 1.1709 1.1740 1.1871 1.1878 1.1879 1.1888 1.2255 1.2259 1.2273 1.2497 1.2500 1.2673 1.2700 1.2787 1.3169 1.3487 1.3500 1.3506 1.3545 1.3638 1.3647 1.3916 1.4216 1.4250 1.4375 1.4643 1.4682 1.4726 1.4912 1.4947 1.4956 1.4999 1.5343 1.5480 1.5491 1.5523 1.5918 1.5934 1.5943 1.6040 1.6063 1.6291 1.6351 1.6427 1.6475 1.6775 1.6943 1.6951 1.6954 1.7079 1.7527 1.7595 1.7984 1.8076 1.8177 1.8286 1.8395 1.8974 1.9246 1.9299 1.9512 1.9592 1.9598 1.9603 1.9666 1.9680 1.9742 1.9760 1.9962 2.0398 2.0424 2.0447 2.0963 2.1311 2.1673 2.2437 2.2892 2.2915 2.3150 2.3403 2.3411 2.3433 2.3523 2.3605 2.3631 2.3671 2.3724 2.3774 2.3801 2.3948 2.3954 2.4222 2.4224 2.4743 2.4963 2.4972 2.4987 2.5014 2.5034 2.5173 2.5935 2.6197 2.6249 2.6266 2.6437 2.6453 2.6541 2.6551 2.6570 2.6646 2.7985 2.8246 2.8360 2.8628 2.9380 2.9645 3.0344 3.0463 3.0507 3.0785 3.2867 3.5086 3.5213 3.5252 3.5853 3.7483 3.7520 3.7531 3.7665 4.0250 4.0335 4.0429 4.1849 4.3091 5.1625 5.1771 5.2541 5.4109 5.4519 5.4784 5.7228 6.1013 6.5191 6.5376 6.7857 6.8086 6.8383 6.9305 7.0480 7.0581 7.0582 7.1128 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5490 -13.4682 -7.3269 -6.9060 -6.3907 -5.9651 -5.4264 -5.3560 -4.4686 -4.1068 -3.5986 -3.5943 -3.2501 -2.9585 -2.8973 -2.8885 -2.8871 -2.7140 -2.5743 -2.4948 -2.4933 -2.4337 -2.1019 -2.0966 -2.0744 -2.0526 -2.0175 -1.9254 -1.8871 -1.8386 -1.8273 -1.8195 -1.6790 -1.6576 -1.5039 -1.3887 -1.3782 -1.3724 -1.3669 -1.3455 -1.2639 -1.2289 -1.2271 -1.2237 -1.2084 -1.1995 -1.1513 -1.0322 -1.0182 -0.9703 -0.9621 -0.9497 -0.9284 -0.9263 -0.9222 -0.9157 -0.9114 -0.8598 -0.8580 -0.8385 -0.8267 -0.8182 -0.7546 -0.6506 -0.6266 -0.5559 -0.5311 -0.5064 -0.4959 -0.4888 -0.4718 -0.4375 -0.4332 -0.4103 -0.3975 -0.3887 -0.3799 -0.3739 -0.3496 -0.2775 -0.1646 -0.1432 -0.1417 -0.1137 -0.1053 -0.1044 -0.0840 -0.0699 -0.0284 -0.0223 -0.0172 0.0004 0.0165 0.0195 0.0250 0.0275 0.1152 0.1174 0.1470 0.1722 0.2750 0.2864 0.3012 0.3044 0.3112 0.3161 0.3366 0.3388 0.3592 0.3666 0.3685 0.3706 0.4157 0.4398 0.4548 0.4796 0.4843 0.4874 0.5330 0.5419 0.5717 0.5762 0.5806 0.5833 0.6195 0.6362 0.6471 0.6507 0.6598 0.6808 0.7594 0.7790 0.7835 0.8040 0.8108 0.8169 0.8234 0.8567 0.9244 0.9290 0.9307 0.9727 0.9762 0.9809 0.9872 0.9936 1.0136 1.0172 1.0304 1.0362 1.0425 1.0719 1.0826 1.0919 1.1081 1.1771 1.1789 1.1947 1.1992 1.2026 1.2189 1.2476 1.2497 1.2566 1.2627 1.2737 1.3441 1.3471 1.3481 1.3742 1.3883 1.3938 1.4102 1.4183 1.4483 1.4619 1.4897 1.5316 1.5449 1.5487 1.5547 1.5666 1.5902 1.6338 1.6456 1.6484 1.6659 1.6715 1.6850 1.7093 1.7149 1.7425 1.7661 1.7949 1.7978 1.8284 1.8395 1.8406 1.8496 1.8756 1.8980 1.9018 1.9106 1.9411 1.9417 1.9667 1.9680 1.9872 2.0085 2.0135 2.0290 2.0323 2.0372 2.0446 2.0487 2.0515 2.0623 2.0907 2.1345 2.1378 2.1824 2.1856 2.1919 2.1960 2.2070 2.2283 2.2340 2.2390 2.2444 2.2569 2.2607 2.2651 2.2769 2.2835 2.2952 2.3154 2.3477 2.3543 2.3647 2.3869 2.4018 2.4108 2.4124 2.4208 2.4238 2.4332 2.4403 2.4660 2.4698 2.5040 2.5080 2.5123 2.5281 2.5810 2.6286 2.6517 2.6566 2.6988 2.7527 2.7571 2.7694 2.7804 2.7867 2.8824 2.8951 2.8978 2.9522 2.9909 3.1189 3.2894 3.6460 3.7114 3.8041 3.9674 3.9789 4.0012 4.2011 4.4335 4.8132 4.9100 5.0704 5.1965 5.2806 5.2932 5.3751 5.4387 5.5452 5.7397 5.9116 6.1605 6.3248 6.4602 6.7251 6.8603 6.8964 7.0050 7.0466 7.1249 7.3543 7.4119 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5488 -13.4692 -7.3264 -6.9056 -6.0605 -5.9239 -5.1102 -5.0445 -5.0394 -4.2007 -4.1907 -4.1442 -3.8256 -3.4459 -3.1024 -3.0428 -2.6764 -2.5155 -2.3637 -2.2764 -2.2575 -1.8752 -1.8621 -1.8596 -1.8511 -1.8334 -1.7943 -1.7799 -1.7731 -1.7455 -1.7324 -1.6941 -1.6546 -1.6247 -1.3732 -1.3705 -1.3615 -1.3502 -1.3327 -1.3298 -1.2478 -1.2434 -1.2053 -1.1802 -1.1746 -1.1618 -1.1519 -1.1308 -1.1158 -1.1103 -1.0999 -1.0693 -0.9994 -0.9978 -0.9732 -0.9530 -0.9331 -0.9188 -0.9127 -0.8426 -0.7959 -0.7937 -0.7874 -0.7456 -0.7429 -0.7100 -0.6598 -0.6055 -0.5991 -0.5579 -0.4844 -0.4776 -0.4584 -0.4359 -0.4303 -0.3885 -0.3870 -0.3786 -0.3309 -0.3058 -0.2772 -0.2374 -0.2347 -0.2255 -0.1754 -0.1652 -0.0851 -0.0832 -0.0270 -0.0247 0.0060 0.0070 0.0551 0.0554 0.1345 0.1731 0.1998 0.2061 0.2132 0.2250 0.2405 0.2442 0.2626 0.2657 0.2889 0.3449 0.3569 0.3592 0.3618 0.3796 0.3840 0.3873 0.3894 0.3967 0.4396 0.4471 0.4939 0.5723 0.5857 0.5887 0.6107 0.6139 0.6425 0.6523 0.6570 0.6720 0.6735 0.6757 0.7019 0.7055 0.7618 0.7653 0.7876 0.7987 0.8061 0.8169 0.8251 0.8270 0.8298 0.8539 0.8646 0.9269 0.9508 0.9590 0.9637 0.9718 0.9810 0.9891 0.9984 1.0017 1.0085 1.0360 1.0421 1.0576 1.0889 1.0939 1.0973 1.1210 1.2093 1.2206 1.2529 1.2549 1.2784 1.2817 1.2963 1.3012 1.3026 1.3096 1.3225 1.3480 1.3495 1.4032 1.4081 1.4252 1.4271 1.4384 1.4627 1.4928 1.4966 1.4986 1.5019 1.5587 1.5655 1.5671 1.5710 1.5864 1.5944 1.6661 1.7067 1.7081 1.7122 1.7146 1.7302 1.7531 1.7579 1.7621 1.7742 1.7809 1.7866 1.8060 1.8088 1.8516 1.8780 1.8941 1.8975 1.9322 1.9334 1.9419 1.9718 1.9904 1.9960 1.9980 2.0051 2.0097 2.0311 2.0359 2.0442 2.0550 2.0757 2.0785 2.1016 2.1390 2.1416 2.1604 2.2145 2.2278 2.2445 2.2710 2.2927 2.3174 2.3228 2.3312 2.3415 2.3474 2.3568 2.3728 2.3740 2.3750 2.3784 2.3891 2.4122 2.4595 2.4638 2.4704 2.4796 2.4907 2.4977 2.5009 2.5090 2.5168 2.5189 2.5330 2.5399 2.5525 2.5567 2.5785 2.5833 2.6262 2.6355 2.6508 2.8627 2.8782 2.9921 2.9930 3.0120 3.2937 3.5612 3.5845 4.0125 4.0206 4.0664 4.2008 4.2777 4.2944 4.4523 4.4995 4.5150 4.5236 4.5308 4.6907 4.7025 4.7429 5.4778 5.5613 5.6921 5.7366 5.7553 5.7635 5.8523 6.1243 6.1914 6.1950 6.2615 6.5775 6.6390 6.6748 6.7487 6.8209 6.9835 7.0076 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5489 -13.4693 -7.3240 -6.9091 -6.3895 -5.9476 -5.4289 -5.3598 -4.4743 -4.1113 -3.5952 -3.5943 -3.2655 -2.9379 -2.8970 -2.8876 -2.8869 -2.7256 -2.5696 -2.4949 -2.4925 -2.4258 -2.1019 -2.0970 -2.0740 -2.0541 -2.0281 -1.9257 -1.8852 -1.8394 -1.8254 -1.8147 -1.6789 -1.6581 -1.5014 -1.3887 -1.3794 -1.3759 -1.3659 -1.3488 -1.2640 -1.2295 -1.2285 -1.2238 -1.2064 -1.2002 -1.1521 -1.0317 -1.0192 -0.9706 -0.9621 -0.9486 -0.9288 -0.9262 -0.9222 -0.9159 -0.9110 -0.8599 -0.8567 -0.8392 -0.8249 -0.8205 -0.7561 -0.6508 -0.6273 -0.5521 -0.5296 -0.5081 -0.4980 -0.4882 -0.4744 -0.4364 -0.4338 -0.4114 -0.3956 -0.3889 -0.3803 -0.3759 -0.3479 -0.2764 -0.1646 -0.1430 -0.1423 -0.1121 -0.1066 -0.1043 -0.0851 -0.0699 -0.0285 -0.0215 -0.0171 0.0004 0.0185 0.0199 0.0230 0.0274 0.1156 0.1174 0.1462 0.1737 0.2757 0.2864 0.3011 0.3044 0.3122 0.3154 0.3346 0.3400 0.3626 0.3639 0.3678 0.3699 0.4190 0.4383 0.4593 0.4818 0.4851 0.4857 0.5318 0.5406 0.5725 0.5743 0.5805 0.5844 0.6195 0.6347 0.6482 0.6501 0.6590 0.6784 0.7585 0.7790 0.7829 0.8032 0.8139 0.8196 0.8223 0.8568 0.9253 0.9289 0.9305 0.9591 0.9762 0.9833 0.9868 0.9952 1.0167 1.0191 1.0290 1.0327 1.0448 1.0677 1.0851 1.0980 1.1060 1.1745 1.1848 1.1963 1.1978 1.2034 1.2189 1.2478 1.2485 1.2510 1.2664 1.2735 1.3422 1.3445 1.3518 1.3736 1.3874 1.3938 1.4112 1.4222 1.4480 1.4611 1.4899 1.5313 1.5438 1.5492 1.5566 1.5652 1.5919 1.6280 1.6456 1.6464 1.6644 1.6742 1.6840 1.7095 1.7147 1.7426 1.7669 1.7949 1.7987 1.8210 1.8387 1.8408 1.8499 1.8747 1.8980 1.9004 1.9118 1.9397 1.9429 1.9648 1.9688 1.9828 2.0084 2.0124 2.0290 2.0320 2.0355 2.0434 2.0491 2.0521 2.0668 2.0918 2.1310 2.1442 2.1825 2.1845 2.1927 2.1957 2.2077 2.2275 2.2333 2.2377 2.2458 2.2530 2.2636 2.2691 2.2739 2.2833 2.2952 2.3160 2.3467 2.3547 2.3611 2.3868 2.4012 2.4110 2.4123 2.4205 2.4238 2.4332 2.4404 2.4660 2.4721 2.5041 2.5084 2.5139 2.5279 2.5798 2.6273 2.6524 2.6585 2.6987 2.7518 2.7582 2.7697 2.7819 2.7842 2.8767 2.8947 2.9002 2.9492 2.9969 3.1134 3.2918 3.6581 3.6960 3.8036 3.9443 3.9733 4.0013 4.1897 4.4334 4.8319 4.8907 5.0620 5.1972 5.2756 5.2880 5.3019 5.4714 5.5558 5.7301 5.9156 6.1617 6.3077 6.4368 6.7150 6.8633 6.8949 6.9849 7.0750 7.1948 7.3402 7.4035 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5488 -13.4692 -7.3264 -6.9054 -6.0598 -5.9251 -5.1118 -5.0441 -5.0386 -4.1996 -4.1886 -4.1449 -3.8282 -3.4483 -3.0944 -3.0410 -2.6912 -2.5130 -2.3595 -2.2769 -2.2545 -1.8745 -1.8628 -1.8594 -1.8511 -1.8359 -1.7942 -1.7798 -1.7723 -1.7464 -1.7318 -1.6918 -1.6545 -1.6246 -1.3727 -1.3710 -1.3616 -1.3502 -1.3335 -1.3285 -1.2493 -1.2380 -1.2101 -1.1802 -1.1747 -1.1615 -1.1543 -1.1308 -1.1156 -1.1108 -1.1006 -1.0677 -0.9996 -0.9974 -0.9734 -0.9518 -0.9328 -0.9187 -0.9140 -0.8424 -0.7954 -0.7940 -0.7876 -0.7460 -0.7429 -0.7096 -0.6598 -0.6046 -0.5984 -0.5582 -0.4844 -0.4762 -0.4576 -0.4364 -0.4311 -0.3883 -0.3869 -0.3837 -0.3310 -0.3049 -0.2800 -0.2368 -0.2347 -0.2277 -0.1797 -0.1550 -0.0857 -0.0812 -0.0272 -0.0248 0.0057 0.0075 0.0550 0.0555 0.1330 0.1732 0.2003 0.2055 0.2133 0.2257 0.2402 0.2443 0.2626 0.2659 0.2885 0.3443 0.3575 0.3593 0.3612 0.3794 0.3833 0.3876 0.3902 0.3974 0.4394 0.4470 0.4937 0.5720 0.5856 0.5893 0.6104 0.6146 0.6431 0.6517 0.6567 0.6719 0.6735 0.6757 0.7033 0.7053 0.7618 0.7659 0.7872 0.7987 0.8062 0.8175 0.8258 0.8267 0.8304 0.8543 0.8614 0.9229 0.9509 0.9596 0.9644 0.9719 0.9788 0.9904 1.0000 1.0016 1.0084 1.0382 1.0465 1.0548 1.0888 1.0944 1.0972 1.1211 1.2076 1.2210 1.2523 1.2550 1.2758 1.2856 1.2959 1.3020 1.3029 1.3086 1.3235 1.3481 1.3495 1.4020 1.4048 1.4260 1.4277 1.4380 1.4634 1.4937 1.4968 1.4977 1.5020 1.5577 1.5655 1.5665 1.5710 1.5863 1.5925 1.6618 1.7063 1.7099 1.7120 1.7148 1.7272 1.7539 1.7590 1.7626 1.7777 1.7800 1.7868 1.8047 1.8107 1.8526 1.8782 1.8932 1.8988 1.9335 1.9395 1.9405 1.9721 1.9906 1.9952 1.9985 2.0042 2.0078 2.0220 2.0414 2.0449 2.0551 2.0715 2.0804 2.1016 2.1392 2.1423 2.1598 2.2158 2.2279 2.2446 2.2698 2.2930 2.3173 2.3242 2.3319 2.3430 2.3469 2.3561 2.3725 2.3737 2.3752 2.3776 2.3891 2.4121 2.4592 2.4639 2.4705 2.4796 2.4906 2.4978 2.5013 2.5088 2.5172 2.5189 2.5329 2.5399 2.5524 2.5574 2.5760 2.5834 2.6262 2.6354 2.6492 2.8627 2.8824 2.9905 2.9926 3.0111 3.2893 3.5618 3.5836 4.0131 4.0205 4.0692 4.2167 4.2807 4.2945 4.4612 4.5017 4.5064 4.5285 4.5306 4.6802 4.7028 4.7229 5.4803 5.5584 5.7166 5.7387 5.7545 5.7653 5.8804 6.1064 6.1899 6.1957 6.2547 6.5213 6.6373 6.6573 6.7541 6.8524 6.9972 7.0079 the Fermi energy is 2.3058 ev ! total energy = -4875.93751095 Ry Harris-Foulkes estimate = -4875.93751095 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70729.59904787 Ry hartree contribution = 35901.51933604 Ry xc contribution = -2022.10298463 Ry ewald contribution = 31976.56366070 Ry Dispersion Correction = -2.25692878 Ry smearing contrib. (-TS) = -0.06154640 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell convergence has been achieved in 70 iterations negative rho (up, down): 6.222E-04 4.923E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00001483 0.00035315 0.00786630 atom 2 type 1 force = -0.00040963 -0.00000071 0.00780219 atom 3 type 1 force = -0.00008272 0.00005053 0.00607524 atom 4 type 1 force = 0.00001746 -0.00001879 0.00729779 atom 5 type 1 force = -0.00014765 0.00026828 -0.01414906 atom 6 type 1 force = -0.00000294 0.00015868 -0.01441213 atom 7 type 1 force = 0.00012813 -0.00069951 0.00180179 atom 8 type 1 force = -0.00019664 0.00027091 -0.00011333 atom 9 type 1 force = -0.00003941 -0.00119044 -0.00119751 atom 10 type 1 force = 0.00062582 0.00087082 -0.00136541 atom 11 type 1 force = -0.00057124 0.00007176 0.00068584 atom 12 type 1 force = -0.00122203 0.00108787 0.00119360 atom 13 type 1 force = -0.00001667 -0.00037009 0.00787629 atom 14 type 1 force = 0.00025139 0.00001488 0.00781853 atom 15 type 1 force = -0.00011162 -0.00006659 0.00616435 atom 16 type 1 force = 0.00003383 0.00006402 0.00625916 atom 17 type 1 force = -0.00016171 0.00014543 -0.01454930 atom 18 type 1 force = 0.00023952 0.00031171 -0.01425192 atom 19 type 1 force = -0.00131236 0.00000726 0.00027406 atom 20 type 1 force = -0.00005042 -0.00028199 -0.00017616 atom 21 type 1 force = 0.00049546 -0.00060933 -0.00139672 atom 22 type 1 force = -0.00011298 -0.00045997 0.00006613 atom 23 type 1 force = -0.00047923 -0.00089706 -0.00183436 atom 24 type 1 force = 0.00027917 0.00133688 -0.00178109 atom 25 type 1 force = 0.00000807 -0.00028097 0.00782938 atom 26 type 1 force = 0.00039533 0.00000872 0.00783134 atom 27 type 1 force = 0.00005175 0.00006223 0.00618623 atom 28 type 1 force = -0.00001314 -0.00002058 0.00617485 atom 29 type 1 force = -0.00057587 -0.00001467 -0.01432665 atom 30 type 1 force = -0.00066335 0.00030052 -0.01454002 atom 31 type 1 force = 0.00049479 -0.00020140 -0.00014557 atom 32 type 1 force = 0.00098433 0.00041622 0.00218453 atom 33 type 1 force = 0.00033181 -0.00034494 -0.00057291 atom 34 type 1 force = 0.00009675 -0.00007022 -0.00138307 atom 35 type 1 force = 0.00099135 -0.00016404 -0.00012575 atom 36 type 1 force = 0.00057962 -0.00134586 -0.00020268 atom 37 type 1 force = 0.00001820 0.00026559 0.00777085 atom 38 type 1 force = -0.00024657 0.00002432 0.00784230 atom 39 type 1 force = 0.00005629 -0.00006709 0.00611280 atom 40 type 1 force = -0.00005156 0.00005293 0.00622380 atom 41 type 1 force = -0.00000648 0.00016227 -0.01411832 atom 42 type 1 force = -0.00067613 -0.00010105 -0.01411556 atom 43 type 1 force = 0.00016121 -0.00012766 0.00073931 atom 44 type 1 force = 0.00053167 -0.00027179 0.00206130 atom 45 type 1 force = -0.00052793 0.00022093 0.00150266 atom 46 type 1 force = -0.00036031 0.00036482 0.00093319 atom 47 type 1 force = 0.00130892 0.00009892 -0.00167668 atom 48 type 1 force = -0.00052039 0.00093138 0.00038817 atom 49 type 2 force = 0.00132257 0.00034273 -0.00046027 atom 50 type 2 force = 0.00000750 0.00166985 -0.00107274 atom 51 type 3 force = -0.00237604 -0.00167926 0.00096745 atom 52 type 3 force = 0.00229211 0.00050935 0.00146442 atom 53 type 3 force = -0.00083503 -0.00114201 -0.00046326 atom 54 type 3 force = 0.00008182 -0.00001693 0.00103659 Total force = 0.009046 Total SCF correction = 0.000048 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.222E-04 4.923E-04 total stress (Ry/bohr**3) (kbar) P= -27.96 -0.00024995 -0.00000068 0.00000133 -36.77 -0.10 0.20 -0.00000068 -0.00025145 -0.00000072 -0.10 -36.99 -0.11 0.00000133 -0.00000072 -0.00006882 0.20 -0.11 -10.12 number of scf cycles = 86 number of bfgs steps = 85 energy old = -4875.9373368457 Ry energy new = -4875.9375109518 Ry CASE: energy _new < energy _old new trust radius = 0.0624347211 bohr new conv_thr = 0.0000000002 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.761496866 3.519447329 5.207051425 Ni 3.516724422 1.761393077 5.209902231 Ni 3.513840517 3.508008195 6.930217218 Ni 1.771249901 1.765557712 6.930192352 Ni 1.745774421 3.533041300 8.596294303 Ni 3.528828043 1.769664840 8.690398635 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.767036483 7.037604841 5.207798026 Ni 3.519537741 5.279603349 5.206934918 Ni 3.515694697 7.047769113 6.932299924 Ni 1.768582123 5.277880462 6.912307808 Ni 1.733333896 7.025752595 8.593037534 Ni 3.518972906 5.282551921 8.606059514 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.273428190 3.518567751 5.208069150 Ni 7.033677706 1.762067546 5.201808369 Ni 7.034772720 3.516093306 6.910208717 Ni 5.260146649 1.762465385 6.922351008 Ni 5.287961281 3.536344937 8.588914058 Ni 7.023990800 1.763400556 8.590044686 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.272547334 7.037301766 5.208268370 Ni 7.035060843 5.277374501 5.201903961 Ni 7.037478483 7.040166667 6.901026146 Ni 5.270651049 5.274688034 6.906047133 Ni 5.298040093 7.014119145 8.578774253 Ni 7.034783593 5.276772537 8.588617643 N 3.554940007 1.555129156 10.681207889 N 2.349712928 1.972165026 11.384729923 H 4.347015771 2.103829654 11.037167585 H 3.756883754 0.551574482 10.809100469 H 2.226474942 1.373632991 12.212735472 H 1.574865426 1.776836842 10.729266244 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001031 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001031 negative rho (up, down): 6.221E-04 4.968E-04 total cpu time spent up to now is 18542.3 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.395E-04 4.952E-04 total cpu time spent up to now is 18564.0 secs total energy = -4875.93757610 Ry Harris-Foulkes estimate = -4875.93767392 Ry estimated scf accuracy < 0.00073061 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.0 negative rho (up, down): 6.421E-04 4.960E-04 total cpu time spent up to now is 18571.9 secs total energy = -4875.93735169 Ry Harris-Foulkes estimate = -4875.93783452 Ry estimated scf accuracy < 0.01417190 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.1 negative rho (up, down): 6.486E-04 5.017E-04 total cpu time spent up to now is 18579.3 secs total energy = -4875.93750593 Ry Harris-Foulkes estimate = -4875.93769493 Ry estimated scf accuracy < 0.00671143 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.0 negative rho (up, down): 6.575E-04 5.104E-04 total cpu time spent up to now is 18586.4 secs total energy = -4875.93750072 Ry Harris-Foulkes estimate = -4875.93768512 Ry estimated scf accuracy < 0.01423764 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.0 negative rho (up, down): 6.376E-04 4.957E-04 total cpu time spent up to now is 18593.5 secs total energy = -4875.93753364 Ry Harris-Foulkes estimate = -4875.93767360 Ry estimated scf accuracy < 0.00963195 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.0 negative rho (up, down): 6.259E-04 4.914E-04 total cpu time spent up to now is 18601.2 secs total energy = -4875.93753302 Ry Harris-Foulkes estimate = -4875.93768766 Ry estimated scf accuracy < 0.00261266 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.0 negative rho (up, down): 6.255E-04 4.910E-04 total cpu time spent up to now is 18609.0 secs total energy = -4875.93760449 Ry Harris-Foulkes estimate = -4875.93762549 Ry estimated scf accuracy < 0.00032511 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 1.0 negative rho (up, down): 6.242E-04 4.913E-04 total cpu time spent up to now is 18616.1 secs total energy = -4875.93761569 Ry Harris-Foulkes estimate = -4875.93762044 Ry estimated scf accuracy < 0.00007804 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 1.4 negative rho (up, down): 6.232E-04 4.927E-04 total cpu time spent up to now is 18623.6 secs total energy = -4875.93761339 Ry Harris-Foulkes estimate = -4875.93762820 Ry estimated scf accuracy < 0.00028450 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 2.0 negative rho (up, down): 6.234E-04 4.913E-04 total cpu time spent up to now is 18631.4 secs total energy = -4875.93761760 Ry Harris-Foulkes estimate = -4875.93762404 Ry estimated scf accuracy < 0.00006304 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.920E-04 total cpu time spent up to now is 18638.5 secs total energy = -4875.93762096 Ry Harris-Foulkes estimate = -4875.93762331 Ry estimated scf accuracy < 0.00004518 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 1.0 negative rho (up, down): 6.224E-04 4.921E-04 total cpu time spent up to now is 18645.7 secs total energy = -4875.93762111 Ry Harris-Foulkes estimate = -4875.93762406 Ry estimated scf accuracy < 0.00005711 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.921E-04 total cpu time spent up to now is 18652.8 secs total energy = -4875.93762204 Ry Harris-Foulkes estimate = -4875.93762377 Ry estimated scf accuracy < 0.00007660 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.919E-04 total cpu time spent up to now is 18659.9 secs total energy = -4875.93762252 Ry Harris-Foulkes estimate = -4875.93762340 Ry estimated scf accuracy < 0.00002012 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.920E-04 total cpu time spent up to now is 18667.0 secs total energy = -4875.93762014 Ry Harris-Foulkes estimate = -4875.93762615 Ry estimated scf accuracy < 0.00073150 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.919E-04 total cpu time spent up to now is 18674.1 secs total energy = -4875.93762291 Ry Harris-Foulkes estimate = -4875.93762346 Ry estimated scf accuracy < 0.00000869 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.922E-04 total cpu time spent up to now is 18681.3 secs total energy = -4875.93762307 Ry Harris-Foulkes estimate = -4875.93762345 Ry estimated scf accuracy < 0.00000735 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.922E-04 total cpu time spent up to now is 18688.5 secs total energy = -4875.93762330 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 2.0 negative rho (up, down): 6.218E-04 4.923E-04 total cpu time spent up to now is 18696.2 secs total energy = -4875.93762329 Ry Harris-Foulkes estimate = -4875.93762338 Ry estimated scf accuracy < 0.00000181 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 2.0 negative rho (up, down): 6.218E-04 4.922E-04 total cpu time spent up to now is 18704.0 secs total energy = -4875.93762331 Ry Harris-Foulkes estimate = -4875.93762338 Ry estimated scf accuracy < 0.00000111 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.922E-04 total cpu time spent up to now is 18711.1 secs total energy = -4875.93762332 Ry Harris-Foulkes estimate = -4875.93762337 Ry estimated scf accuracy < 0.00000068 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.922E-04 total cpu time spent up to now is 18718.2 secs total energy = -4875.93762334 Ry Harris-Foulkes estimate = -4875.93762336 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.922E-04 total cpu time spent up to now is 18725.3 secs total energy = -4875.93762332 Ry Harris-Foulkes estimate = -4875.93762337 Ry estimated scf accuracy < 0.00000126 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.922E-04 total cpu time spent up to now is 18732.4 secs total energy = -4875.93762333 Ry Harris-Foulkes estimate = -4875.93762336 Ry estimated scf accuracy < 0.00000120 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.922E-04 total cpu time spent up to now is 18739.4 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.922E-04 total cpu time spent up to now is 18746.4 secs total energy = -4875.93762333 Ry Harris-Foulkes estimate = -4875.93762336 Ry estimated scf accuracy < 0.00000308 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.921E-04 total cpu time spent up to now is 18753.6 secs total energy = -4875.93762334 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.921E-04 total cpu time spent up to now is 18760.8 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.921E-04 total cpu time spent up to now is 18767.9 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-12, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.921E-04 total cpu time spent up to now is 18774.9 secs total energy = -4875.93762334 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-12, avg # of iterations = 1.8 negative rho (up, down): 6.218E-04 4.921E-04 total cpu time spent up to now is 18782.7 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-12, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.921E-04 total cpu time spent up to now is 18789.8 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-12, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.921E-04 total cpu time spent up to now is 18796.9 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 8.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18804.0 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18811.2 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18818.3 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18825.5 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18832.6 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 8.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18839.6 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18846.8 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18854.0 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18861.1 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 4.7E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18868.2 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 4.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18875.4 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 7.1E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18882.7 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18889.8 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 9.4E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18897.0 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 7.0E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.03E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18904.1 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.921E-04 total cpu time spent up to now is 18911.2 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.42E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 18918.4 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 1.9E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 18925.6 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 5.7E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 18932.7 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 8.9E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 18939.9 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 5.6E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 18947.1 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 5.8E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 18954.2 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 9.5E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 18961.4 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 18968.4 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 4.9E-09 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 18975.6 secs total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7317 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6628 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6664 constr: 0.0000 atom: 5 charge: 7.6873 magn: 0.6275 constr: 0.0000 atom: 6 charge: 7.6873 magn: 0.6319 constr: 0.0000 atom: 7 charge: 7.6933 magn: 0.6207 constr: 0.0000 atom: 8 charge: 7.6932 magn: 0.6328 constr: 0.0000 atom: 9 charge: 7.6883 magn: 0.6451 constr: 0.0000 atom: 10 charge: 7.6874 magn: 0.6477 constr: 0.0000 atom: 11 charge: 7.6801 magn: 0.7177 constr: 0.0000 atom: 12 charge: 7.6618 magn: 0.5891 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6554 constr: 0.0000 atom: 17 charge: 7.6874 magn: 0.6291 constr: 0.0000 atom: 18 charge: 7.6875 magn: 0.6187 constr: 0.0000 atom: 19 charge: 7.6927 magn: 0.6204 constr: 0.0000 atom: 20 charge: 7.6933 magn: 0.6337 constr: 0.0000 atom: 21 charge: 7.6875 magn: 0.6547 constr: 0.0000 atom: 22 charge: 7.6901 magn: 0.6481 constr: 0.0000 atom: 23 charge: 7.6791 magn: 0.7057 constr: 0.0000 atom: 24 charge: 7.6804 magn: 0.7036 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7329 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6625 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6567 constr: 0.0000 atom: 29 charge: 7.6876 magn: 0.6192 constr: 0.0000 atom: 30 charge: 7.6873 magn: 0.6328 constr: 0.0000 atom: 31 charge: 7.6938 magn: 0.6193 constr: 0.0000 atom: 32 charge: 7.6924 magn: 0.6351 constr: 0.0000 atom: 33 charge: 7.6903 magn: 0.6469 constr: 0.0000 atom: 34 charge: 7.6897 magn: 0.6442 constr: 0.0000 atom: 35 charge: 7.6815 magn: 0.7103 constr: 0.0000 atom: 36 charge: 7.6760 magn: 0.6887 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7335 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7325 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6618 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6543 constr: 0.0000 atom: 41 charge: 7.6874 magn: 0.6206 constr: 0.0000 atom: 42 charge: 7.6875 magn: 0.6207 constr: 0.0000 atom: 43 charge: 7.6935 magn: 0.6189 constr: 0.0000 atom: 44 charge: 7.6927 magn: 0.6335 constr: 0.0000 atom: 45 charge: 7.6896 magn: 0.6472 constr: 0.0000 atom: 46 charge: 7.6913 magn: 0.6467 constr: 0.0000 atom: 47 charge: 7.6777 magn: 0.7048 constr: 0.0000 atom: 48 charge: 7.6772 magn: 0.7183 constr: 0.0000 atom: 49 charge: 0.8749 magn: 0.0039 constr: 0.0000 atom: 50 charge: 0.3403 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.2183 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5843 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0819 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.2078 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 18982.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5461 -13.4640 -7.3260 -6.9020 -6.6874 -5.9961 -5.6926 -4.3856 -3.8662 -3.8568 -3.8565 -3.8509 -3.1706 -3.0986 -3.0976 -3.0910 -2.9998 -2.7111 -2.6034 -2.5957 -2.5911 -2.5902 -2.4152 -2.3862 -2.3826 -2.3308 -2.3303 -2.3183 -2.2776 -2.2774 -2.1910 -2.1902 -2.1885 -2.1115 -1.9369 -1.9263 -1.9232 -1.8873 -1.8871 -1.7129 -1.6520 -1.6519 -1.6475 -1.5854 -1.5374 -1.5373 -1.5343 -1.5152 -1.5142 -1.4999 -1.3938 -1.3920 -1.3869 -1.3816 -1.3707 -1.3593 -1.1906 -1.0970 -1.0966 -1.0951 -1.0917 -1.0901 -1.0891 -1.0845 -1.0812 -0.9526 -0.9491 -0.9482 -0.9449 -0.9442 -0.9438 -0.9314 -0.9307 -0.9266 -0.9176 -0.8676 -0.8651 -0.8644 -0.8624 -0.8416 -0.8390 -0.8371 -0.8175 -0.7424 -0.7423 -0.7411 -0.7384 -0.6644 -0.6019 -0.5678 -0.5651 -0.5632 -0.5398 -0.5105 -0.5091 -0.5064 -0.4823 -0.3747 -0.3722 -0.3706 -0.3652 -0.3341 -0.3159 -0.3131 -0.3008 -0.2868 -0.2258 -0.2176 -0.2142 -0.2126 -0.2087 -0.2030 -0.2016 -0.1997 -0.1461 -0.1429 -0.1427 -0.1355 -0.1017 -0.0953 -0.0949 -0.0850 -0.0827 0.0038 0.0101 0.0173 0.0184 0.0247 0.0303 0.0488 0.0659 0.1670 0.1684 0.1723 0.1918 0.2073 0.2079 0.3612 0.3653 0.3742 0.3881 0.4115 0.4548 0.4692 0.4697 0.4699 0.4701 0.4779 0.4848 0.5266 0.5296 0.5329 0.5416 0.5538 0.5599 0.5609 0.5759 0.5776 0.6399 0.6408 0.6622 0.6886 0.6908 0.6947 0.7277 0.7461 0.7462 0.7479 0.7589 0.7781 0.7839 0.7845 0.7861 0.7936 0.8167 0.8194 0.8494 0.8517 0.8610 0.8769 0.8779 0.8781 0.8877 0.8888 0.9423 0.9597 0.9598 0.9629 0.9831 0.9888 0.9905 0.9984 1.0138 1.0408 1.0434 1.0450 1.0510 1.1031 1.1411 1.1527 1.1613 1.1928 1.1974 1.2145 1.2160 1.2195 1.2203 1.2224 1.2232 1.2258 1.2317 1.3217 1.3734 1.3787 1.3861 1.3951 1.4123 1.4153 1.4162 1.4448 1.4797 1.4906 1.5271 1.5291 1.5562 1.5634 1.5641 1.5661 1.5763 1.5799 1.5805 1.6186 1.6195 1.6388 1.6494 1.6520 1.7102 1.7140 1.7179 1.7296 1.7318 1.7347 1.7404 1.7439 1.7473 1.7479 1.7670 1.8408 1.8431 1.8471 1.8474 1.8575 1.8591 1.8638 1.8661 1.8872 1.8892 1.9507 2.1251 2.1276 2.4611 2.4684 2.4719 2.5138 2.5184 2.5253 2.5358 2.6386 3.0919 3.1045 3.1047 3.1178 3.1982 3.2488 3.2623 3.2793 3.2822 3.5913 3.6007 3.6093 3.8223 4.2818 5.1299 5.1396 5.1627 5.1868 5.2241 5.2754 5.5050 6.1105 6.4008 6.5593 6.6997 6.7185 6.7334 6.8284 6.8574 6.8575 6.9094 7.0463 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5461 -13.4639 -7.3286 -6.8917 -6.3448 -5.9686 -5.3845 -5.3152 -4.4382 -4.0825 -3.6098 -3.6045 -3.2595 -3.0296 -2.9819 -2.9722 -2.9605 -2.8008 -2.7168 -2.7077 -2.6631 -2.6123 -2.4239 -2.4068 -2.3674 -2.2843 -2.2498 -2.2082 -2.2002 -2.0930 -2.0748 -2.0674 -2.0520 -2.0117 -1.8710 -1.8231 -1.8068 -1.7834 -1.7732 -1.7441 -1.7286 -1.7207 -1.7101 -1.6186 -1.5864 -1.5259 -1.4952 -1.4915 -1.4880 -1.4826 -1.4738 -1.4533 -1.4328 -1.3899 -1.3874 -1.3738 -1.3447 -1.3352 -1.3073 -1.2954 -1.2923 -1.2787 -1.2261 -1.2134 -1.2013 -1.1254 -1.0431 -1.0386 -0.9686 -0.9626 -0.9225 -0.9162 -0.9130 -0.9102 -0.9020 -0.8987 -0.8971 -0.8862 -0.8426 -0.7326 -0.7264 -0.6869 -0.6823 -0.6545 -0.6331 -0.6198 -0.6090 -0.5651 -0.5453 -0.5302 -0.5116 -0.5100 -0.5081 -0.4933 -0.4837 -0.4645 -0.4536 -0.4442 -0.3983 -0.3690 -0.3653 -0.2973 -0.2574 -0.2560 -0.2343 -0.2330 -0.2279 -0.2205 -0.2040 -0.2032 -0.1993 -0.1874 -0.1497 -0.1349 -0.1124 -0.0913 -0.0857 -0.0615 -0.0581 -0.0266 -0.0211 -0.0039 0.0013 0.0054 0.0068 0.0132 0.0465 0.0589 0.1083 0.1191 0.1314 0.1345 0.1423 0.1536 0.1654 0.1676 0.1932 0.1967 0.2134 0.3079 0.3155 0.3353 0.3410 0.3579 0.3623 0.3705 0.3755 0.3800 0.3817 0.4047 0.4130 0.4178 0.4475 0.4495 0.5149 0.5719 0.5745 0.5905 0.6011 0.6064 0.6182 0.6212 0.6287 0.6297 0.6342 0.6413 0.6565 0.6804 0.7625 0.7730 0.7796 0.7814 0.8229 0.8282 0.8367 0.8416 0.8981 0.9036 0.9050 0.9206 0.9348 0.9532 0.9805 0.9984 1.0016 1.0260 1.0292 1.0378 1.0887 1.1034 1.1260 1.1307 1.1356 1.1489 1.1611 1.1629 1.1728 1.1864 1.1931 1.2006 1.2151 1.2302 1.2536 1.2613 1.2635 1.2709 1.2755 1.2839 1.2969 1.3537 1.3610 1.3731 1.3781 1.3855 1.3893 1.3932 1.3998 1.4294 1.4462 1.4482 1.4768 1.4793 1.4834 1.4864 1.5245 1.5474 1.5502 1.5562 1.5572 1.5630 1.5770 1.5815 1.5855 1.5958 1.6042 1.6082 1.6222 1.6388 1.6432 1.6617 1.6633 1.6697 1.6727 1.6761 1.6810 1.7032 1.7051 1.7415 1.7454 1.7506 1.7516 1.7624 1.7829 1.8446 1.8613 1.8674 1.9000 1.9039 1.9634 2.1403 2.1455 2.1860 2.1935 2.3436 2.3456 2.3872 2.4239 2.4301 2.6151 2.8217 3.3718 3.4261 3.5782 3.6085 3.6312 3.7287 3.9236 4.0634 4.5966 4.6774 4.9420 4.9499 4.9667 5.0078 5.1902 5.2347 5.3715 5.5859 5.7374 6.0421 6.2751 6.4525 6.5304 6.7620 6.8488 6.9004 6.9638 7.0368 7.1880 7.2242 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5460 -13.4649 -7.3281 -6.8914 -6.0274 -5.9186 -5.0723 -5.0088 -5.0044 -4.1860 -4.1769 -4.1369 -3.8154 -3.4996 -3.1542 -3.0952 -2.8207 -2.6597 -2.5013 -2.4496 -2.4297 -2.2056 -2.1834 -2.1805 -2.1741 -2.1264 -2.0962 -2.0691 -2.0420 -2.0356 -2.0094 -1.9930 -1.9594 -1.9208 -1.7869 -1.7828 -1.7620 -1.7557 -1.7201 -1.7195 -1.7024 -1.6409 -1.6304 -1.6255 -1.6129 -1.6091 -1.5906 -1.5762 -1.5485 -1.5460 -1.5308 -1.5165 -1.4856 -1.4819 -1.4785 -1.4725 -1.4329 -1.4073 -1.3997 -1.3783 -1.3246 -1.3227 -1.1877 -1.1839 -1.1616 -1.1539 -1.1298 -1.0654 -1.0591 -1.0249 -1.0079 -1.0047 -0.9547 -0.9413 -0.9369 -0.9090 -0.8741 -0.8680 -0.7403 -0.7221 -0.7162 -0.7137 -0.7125 -0.7091 -0.6928 -0.6379 -0.6305 -0.6142 -0.6125 -0.6071 -0.5491 -0.5241 -0.5238 -0.5100 -0.4132 -0.3941 -0.3926 -0.3349 -0.3131 -0.3086 -0.2924 -0.2612 -0.2565 -0.2454 -0.2250 -0.2222 -0.2138 -0.1978 -0.1820 -0.1575 -0.1553 -0.1517 -0.1473 -0.1462 -0.0610 -0.0575 -0.0534 -0.0369 -0.0190 -0.0058 -0.0009 0.0021 0.0104 0.0220 0.0265 0.0530 0.0548 0.0592 0.0752 0.0878 0.1183 0.1248 0.1274 0.1420 0.1534 0.1714 0.1814 0.1860 0.1982 0.2095 0.2662 0.3094 0.3138 0.3220 0.3392 0.3559 0.3577 0.3923 0.4078 0.4165 0.4252 0.4267 0.4271 0.4321 0.4346 0.4587 0.4653 0.5212 0.5693 0.5819 0.6253 0.6304 0.6347 0.6483 0.6517 0.6669 0.6701 0.6741 0.6815 0.6852 0.6881 0.7269 0.7552 0.7738 0.7881 0.7982 0.8375 0.8483 0.8509 0.8526 0.8609 0.9322 0.9381 0.9462 0.9522 0.9581 0.9913 1.0205 1.0266 1.0321 1.0712 1.0805 1.0818 1.0857 1.0947 1.0965 1.1021 1.1047 1.1312 1.1461 1.1501 1.1930 1.2003 1.2557 1.2566 1.2674 1.2710 1.2739 1.2803 1.3092 1.3241 1.3310 1.3324 1.3358 1.3497 1.3633 1.3732 1.3831 1.3956 1.4010 1.4381 1.4648 1.4896 1.5009 1.5157 1.5183 1.5649 1.5857 1.5884 1.6047 1.6141 1.6226 1.6251 1.6284 1.6471 1.6541 1.6554 1.6612 1.6665 1.6755 1.6876 1.7143 1.7243 1.7290 1.7356 1.7413 1.7449 1.7457 1.7544 1.7622 1.7640 1.7677 1.7740 1.7782 1.7814 1.8106 1.8462 1.8558 1.8580 1.9272 2.3381 2.4156 2.4501 2.4525 2.5829 2.9172 3.1168 3.1403 3.5582 3.5598 3.7704 3.8793 3.8987 3.9162 4.1460 4.1810 4.2454 4.2810 4.2921 4.4297 4.4332 4.5227 5.3585 5.4214 5.4899 5.5044 5.5170 5.5638 5.6568 5.9192 5.9226 6.0420 6.1631 6.4133 6.4366 6.5534 6.7037 6.7625 6.8025 6.8255 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5461 -13.4650 -7.3258 -6.8947 -6.3434 -5.9526 -5.3871 -5.3185 -4.4436 -4.0867 -3.6065 -3.6045 -3.2747 -3.0122 -2.9819 -2.9692 -2.9604 -2.8089 -2.7161 -2.7076 -2.6665 -2.5983 -2.4238 -2.4076 -2.3637 -2.2840 -2.2569 -2.2104 -2.2024 -2.0936 -2.0753 -2.0675 -2.0520 -2.0051 -1.8676 -1.8236 -1.8065 -1.7835 -1.7734 -1.7441 -1.7326 -1.7222 -1.7113 -1.6176 -1.5899 -1.5275 -1.4958 -1.4916 -1.4875 -1.4825 -1.4716 -1.4537 -1.4326 -1.3895 -1.3874 -1.3758 -1.3448 -1.3345 -1.3074 -1.2963 -1.2914 -1.2799 -1.2276 -1.2132 -1.2019 -1.1255 -1.0431 -1.0379 -0.9691 -0.9637 -0.9226 -0.9160 -0.9126 -0.9102 -0.9014 -0.8991 -0.8965 -0.8870 -0.8424 -0.7331 -0.7280 -0.6868 -0.6816 -0.6544 -0.6330 -0.6185 -0.6089 -0.5618 -0.5428 -0.5336 -0.5110 -0.5096 -0.5057 -0.4925 -0.4820 -0.4721 -0.4536 -0.4452 -0.3980 -0.3673 -0.3642 -0.2962 -0.2581 -0.2566 -0.2353 -0.2318 -0.2299 -0.2211 -0.2039 -0.2031 -0.1977 -0.1900 -0.1454 -0.1368 -0.1108 -0.0910 -0.0837 -0.0607 -0.0580 -0.0261 -0.0217 -0.0038 0.0023 0.0046 0.0075 0.0107 0.0486 0.0538 0.1063 0.1189 0.1307 0.1332 0.1457 0.1546 0.1648 0.1678 0.1934 0.1994 0.2137 0.3068 0.3147 0.3357 0.3389 0.3578 0.3621 0.3700 0.3717 0.3802 0.3822 0.4029 0.4143 0.4162 0.4494 0.4535 0.5113 0.5710 0.5847 0.5904 0.6011 0.6040 0.6189 0.6235 0.6289 0.6311 0.6336 0.6395 0.6563 0.6770 0.7611 0.7731 0.7783 0.7811 0.8209 0.8260 0.8336 0.8516 0.8977 0.9040 0.9080 0.9206 0.9354 0.9523 0.9802 0.9999 1.0042 1.0199 1.0328 1.0377 1.0873 1.1033 1.1244 1.1306 1.1357 1.1479 1.1620 1.1659 1.1738 1.1852 1.1938 1.2003 1.2070 1.2301 1.2524 1.2617 1.2634 1.2696 1.2754 1.2836 1.2968 1.3522 1.3600 1.3698 1.3780 1.3856 1.3898 1.3929 1.3994 1.4273 1.4486 1.4536 1.4773 1.4787 1.4836 1.4861 1.5238 1.5482 1.5503 1.5559 1.5575 1.5638 1.5765 1.5797 1.5868 1.5964 1.6044 1.6093 1.6197 1.6371 1.6442 1.6603 1.6624 1.6684 1.6723 1.6760 1.6810 1.7002 1.7051 1.7415 1.7460 1.7503 1.7519 1.7637 1.7849 1.8418 1.8624 1.8690 1.9001 1.9073 1.9636 2.1396 2.1479 2.1866 2.1924 2.3388 2.3513 2.3771 2.4250 2.4344 2.6105 2.8240 3.3864 3.4087 3.5841 3.5911 3.6289 3.7116 3.9142 4.0604 4.6153 4.6589 4.9440 4.9487 4.9612 4.9966 5.1172 5.2580 5.3724 5.5756 5.7614 6.0424 6.2336 6.4386 6.5224 6.7394 6.8885 6.9169 6.9581 7.0461 7.2022 7.2239 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5460 -13.4649 -7.3281 -6.8912 -6.0265 -5.9201 -5.0737 -5.0080 -5.0042 -4.1856 -4.1743 -4.1374 -3.8178 -3.5017 -3.1473 -3.0933 -2.8315 -2.6590 -2.4998 -2.4495 -2.4272 -2.2055 -2.1834 -2.1809 -2.1740 -2.1247 -2.0951 -2.0720 -2.0418 -2.0359 -2.0093 -1.9914 -1.9594 -1.9208 -1.7872 -1.7830 -1.7619 -1.7558 -1.7200 -1.7193 -1.7024 -1.6421 -1.6295 -1.6224 -1.6133 -1.6094 -1.5931 -1.5755 -1.5478 -1.5449 -1.5308 -1.5190 -1.4862 -1.4819 -1.4790 -1.4725 -1.4319 -1.4067 -1.4011 -1.3779 -1.3243 -1.3231 -1.1874 -1.1839 -1.1616 -1.1533 -1.1299 -1.0641 -1.0602 -1.0250 -1.0083 -1.0066 -0.9505 -0.9390 -0.9383 -0.9091 -0.8739 -0.8700 -0.7360 -0.7298 -0.7167 -0.7141 -0.7118 -0.7095 -0.6944 -0.6409 -0.6306 -0.6141 -0.6125 -0.6070 -0.5475 -0.5242 -0.5237 -0.4985 -0.4217 -0.3941 -0.3922 -0.3346 -0.3130 -0.3071 -0.2925 -0.2612 -0.2560 -0.2452 -0.2250 -0.2218 -0.2136 -0.1979 -0.1828 -0.1572 -0.1547 -0.1532 -0.1470 -0.1455 -0.0614 -0.0568 -0.0529 -0.0358 -0.0197 -0.0051 -0.0012 0.0029 0.0107 0.0216 0.0263 0.0530 0.0548 0.0598 0.0755 0.0865 0.1183 0.1243 0.1272 0.1420 0.1505 0.1722 0.1815 0.1861 0.1982 0.2100 0.2662 0.3094 0.3137 0.3224 0.3391 0.3558 0.3570 0.3932 0.4111 0.4154 0.4242 0.4267 0.4272 0.4317 0.4352 0.4589 0.4640 0.5202 0.5674 0.5818 0.6242 0.6306 0.6355 0.6486 0.6531 0.6668 0.6700 0.6746 0.6815 0.6855 0.6885 0.7268 0.7556 0.7731 0.7873 0.7992 0.8384 0.8486 0.8515 0.8521 0.8599 0.9320 0.9389 0.9462 0.9513 0.9580 0.9904 1.0208 1.0270 1.0322 1.0717 1.0775 1.0815 1.0858 1.0927 1.0990 1.1026 1.1049 1.1299 1.1446 1.1503 1.1935 1.2001 1.2562 1.2567 1.2693 1.2720 1.2732 1.2820 1.3098 1.3273 1.3312 1.3336 1.3357 1.3463 1.3636 1.3729 1.3824 1.3928 1.4007 1.4381 1.4637 1.4883 1.5012 1.5173 1.5187 1.5655 1.5863 1.5882 1.6017 1.6140 1.6227 1.6253 1.6286 1.6481 1.6540 1.6553 1.6614 1.6664 1.6753 1.6873 1.7133 1.7243 1.7291 1.7361 1.7416 1.7447 1.7456 1.7545 1.7619 1.7648 1.7677 1.7741 1.7780 1.7822 1.8107 1.8461 1.8551 1.8579 1.9267 2.3385 2.4175 2.4495 2.4532 2.5825 2.9101 3.1180 3.1388 3.5585 3.5601 3.7741 3.8812 3.8988 3.9322 4.1476 4.1745 4.2534 4.2814 4.2988 4.4266 4.4346 4.4895 5.3730 5.4223 5.4880 5.5031 5.5167 5.5498 5.7111 5.9149 5.9212 6.0269 6.1479 6.4122 6.4418 6.4961 6.7050 6.7837 6.8056 6.8573 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5370 -13.4611 -7.3235 -6.9011 -6.7334 -6.0057 -5.7326 -4.4181 -3.8725 -3.8656 -3.8654 -3.8599 -3.1382 -3.0775 -3.0764 -3.0700 -2.9487 -2.5930 -2.2642 -2.2633 -2.2450 -2.2447 -2.1360 -2.0819 -2.0816 -2.0784 -2.0771 -2.0759 -2.0514 -2.0347 -2.0315 -2.0096 -2.0087 -1.9648 -1.5492 -1.5289 -1.4090 -1.3799 -1.3417 -1.3415 -1.3290 -1.3171 -1.3171 -1.2218 -1.2216 -1.2191 -1.1656 -1.0279 -1.0254 -1.0235 -1.0190 -1.0043 -0.9493 -0.9489 -0.9326 -0.8716 -0.7132 -0.7092 -0.7071 -0.7000 -0.5941 -0.5114 -0.5064 -0.5037 -0.5008 -0.4983 -0.4103 -0.4099 -0.4038 -0.3978 -0.3917 -0.3892 -0.3885 -0.3826 -0.3819 -0.3748 -0.3244 -0.3179 -0.3088 -0.2854 -0.2617 -0.2609 -0.2597 -0.2523 -0.1905 -0.1902 -0.1901 -0.1889 -0.0611 -0.0583 -0.0569 -0.0476 -0.0293 -0.0282 -0.0252 -0.0218 -0.0210 0.1471 0.1488 0.1770 0.1772 0.2346 0.2452 0.2480 0.2553 0.3100 0.3184 0.3343 0.3345 0.3588 0.3655 0.3686 0.3695 0.3775 0.4542 0.4608 0.4612 0.4626 0.4783 0.4810 0.5664 0.5785 0.5797 0.5849 0.5864 0.5892 0.5918 0.6478 0.6501 0.6590 0.6747 0.7799 0.7869 0.7908 0.8067 0.8078 0.8105 0.8203 0.8295 0.9181 0.9188 1.0022 1.0665 1.1244 1.1353 1.1427 1.1590 1.1652 1.1679 1.1723 1.1848 1.1855 1.1856 1.1865 1.2237 1.2242 1.2254 1.2477 1.2480 1.2658 1.2669 1.2762 1.3147 1.3468 1.3473 1.3480 1.3520 1.3618 1.3625 1.3889 1.4189 1.4225 1.4357 1.4618 1.4658 1.4703 1.4888 1.4928 1.4929 1.4976 1.5319 1.5460 1.5469 1.5500 1.5906 1.5911 1.5923 1.6012 1.6046 1.6258 1.6321 1.6410 1.6456 1.6755 1.6919 1.6926 1.6929 1.7057 1.7505 1.7571 1.7958 1.8050 1.8153 1.8269 1.8377 1.8952 1.9217 1.9279 1.9487 1.9566 1.9573 1.9575 1.9641 1.9651 1.9712 1.9731 1.9941 2.0376 2.0400 2.0424 2.0941 2.1288 2.1647 2.2413 2.2871 2.2895 2.3129 2.3380 2.3389 2.3412 2.3501 2.3582 2.3611 2.3645 2.3701 2.3748 2.3778 2.3927 2.3934 2.4200 2.4202 2.4720 2.4943 2.4951 2.4964 2.4990 2.5012 2.5145 2.5903 2.6169 2.6229 2.6244 2.6413 2.6430 2.6518 2.6530 2.6549 2.6629 2.7962 2.8224 2.8340 2.8597 2.9359 2.9622 3.0322 3.0439 3.0490 3.0763 3.2849 3.5062 3.5190 3.5231 3.5829 3.7461 3.7495 3.7510 3.7639 4.0225 4.0315 4.0405 4.1829 4.3083 5.1606 5.1744 5.2553 5.4082 5.4507 5.4764 5.7215 6.1030 6.5157 6.5369 6.7849 6.8064 6.8348 6.9298 7.0481 7.0558 7.0559 7.1129 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5370 -13.4611 -7.3263 -6.8865 -6.3935 -5.9721 -5.4295 -5.3590 -4.4715 -4.1086 -3.6016 -3.5972 -3.2517 -2.9599 -2.9001 -2.8916 -2.8903 -2.7150 -2.5757 -2.4977 -2.4962 -2.4354 -2.1048 -2.0995 -2.0767 -2.0556 -2.0201 -1.9278 -1.8900 -1.8417 -1.8298 -1.8219 -1.6815 -1.6600 -1.5067 -1.3916 -1.3813 -1.3755 -1.3695 -1.3480 -1.2671 -1.2318 -1.2295 -1.2266 -1.2116 -1.2019 -1.1534 -1.0348 -1.0208 -0.9732 -0.9650 -0.9526 -0.9312 -0.9293 -0.9252 -0.9189 -0.9141 -0.8627 -0.8596 -0.8410 -0.8296 -0.8206 -0.7566 -0.6534 -0.6294 -0.5528 -0.5327 -0.5088 -0.4974 -0.4901 -0.4743 -0.4398 -0.4356 -0.4122 -0.3994 -0.3908 -0.3834 -0.3762 -0.3515 -0.2795 -0.1670 -0.1457 -0.1442 -0.1169 -0.1085 -0.1076 -0.0865 -0.0727 -0.0306 -0.0249 -0.0200 -0.0018 0.0143 0.0169 0.0230 0.0259 0.1129 0.1150 0.1443 0.1688 0.2730 0.2840 0.2985 0.3015 0.3079 0.3130 0.3338 0.3367 0.3570 0.3642 0.3657 0.3683 0.4121 0.4373 0.4522 0.4777 0.4817 0.4843 0.5303 0.5397 0.5695 0.5739 0.5782 0.5809 0.6170 0.6336 0.6453 0.6478 0.6572 0.6789 0.7569 0.7766 0.7808 0.8013 0.8089 0.8147 0.8207 0.8544 0.9220 0.9263 0.9277 0.9706 0.9745 0.9785 0.9849 0.9915 1.0113 1.0150 1.0281 1.0340 1.0401 1.0689 1.0803 1.0893 1.1056 1.1745 1.1763 1.1919 1.1970 1.2005 1.2166 1.2458 1.2475 1.2540 1.2605 1.2713 1.3416 1.3449 1.3464 1.3723 1.3861 1.3917 1.4079 1.4164 1.4460 1.4595 1.4875 1.5291 1.5425 1.5466 1.5525 1.5642 1.5884 1.6309 1.6432 1.6465 1.6638 1.6696 1.6827 1.7072 1.7127 1.7402 1.7632 1.7927 1.7954 1.8260 1.8371 1.8381 1.8474 1.8734 1.8960 1.8990 1.9081 1.9385 1.9398 1.9641 1.9656 1.9848 2.0062 2.0113 2.0270 2.0304 2.0348 2.0424 2.0465 2.0494 2.0595 2.0883 2.1320 2.1353 2.1800 2.1828 2.1893 2.1935 2.2046 2.2262 2.2316 2.2367 2.2420 2.2545 2.2585 2.2631 2.2746 2.2812 2.2929 2.3132 2.3453 2.3521 2.3623 2.3846 2.3992 2.4085 2.4103 2.4187 2.4217 2.4307 2.4382 2.4640 2.4678 2.5014 2.5056 2.5100 2.5255 2.5786 2.6264 2.6495 2.6546 2.6965 2.7506 2.7547 2.7671 2.7782 2.7844 2.8803 2.8927 2.8955 2.9502 2.9887 3.1168 3.2871 3.6438 3.7088 3.8017 3.9652 3.9771 3.9995 4.1991 4.4319 4.8110 4.9075 5.0706 5.1943 5.2783 5.2909 5.3735 5.4367 5.5449 5.7386 5.9090 6.1580 6.3244 6.4615 6.7237 6.8582 6.8948 7.0055 7.0473 7.1235 7.3534 7.4099 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5368 -13.4621 -7.3257 -6.8860 -6.0641 -5.9305 -5.1133 -5.0472 -5.0425 -4.2028 -4.1943 -4.1472 -3.8275 -3.4487 -3.1031 -3.0453 -2.6766 -2.5167 -2.3651 -2.2797 -2.2600 -1.8782 -1.8651 -1.8622 -1.8542 -1.8360 -1.7974 -1.7830 -1.7753 -1.7488 -1.7351 -1.6970 -1.6566 -1.6268 -1.3759 -1.3738 -1.3644 -1.3530 -1.3356 -1.3321 -1.2510 -1.2474 -1.2084 -1.1831 -1.1777 -1.1640 -1.1540 -1.1332 -1.1186 -1.1134 -1.1038 -1.0720 -1.0018 -1.0000 -0.9757 -0.9556 -0.9355 -0.9222 -0.9154 -0.8454 -0.7982 -0.7964 -0.7904 -0.7486 -0.7454 -0.7116 -0.6619 -0.6085 -0.6011 -0.5530 -0.4858 -0.4809 -0.4600 -0.4381 -0.4327 -0.3908 -0.3894 -0.3802 -0.3330 -0.3086 -0.2796 -0.2392 -0.2365 -0.2278 -0.1785 -0.1669 -0.0876 -0.0853 -0.0299 -0.0284 0.0034 0.0042 0.0529 0.0532 0.1322 0.1702 0.1972 0.2024 0.2107 0.2225 0.2377 0.2417 0.2604 0.2630 0.2867 0.3418 0.3546 0.3564 0.3595 0.3773 0.3813 0.3850 0.3872 0.3949 0.4371 0.4445 0.4927 0.5706 0.5831 0.5862 0.6076 0.6110 0.6396 0.6498 0.6544 0.6692 0.6712 0.6727 0.6990 0.7037 0.7593 0.7636 0.7854 0.7965 0.8036 0.8146 0.8227 0.8243 0.8275 0.8514 0.8618 0.9245 0.9485 0.9564 0.9612 0.9690 0.9785 0.9870 0.9961 0.9993 1.0062 1.0341 1.0394 1.0546 1.0868 1.0917 1.0948 1.1185 1.2070 1.2175 1.2504 1.2528 1.2752 1.2795 1.2936 1.2989 1.3008 1.3075 1.3208 1.3457 1.3472 1.4015 1.4058 1.4229 1.4244 1.4355 1.4609 1.4906 1.4949 1.4960 1.5000 1.5565 1.5631 1.5645 1.5687 1.5845 1.5921 1.6635 1.7043 1.7054 1.7103 1.7123 1.7279 1.7511 1.7559 1.7599 1.7721 1.7786 1.7839 1.8037 1.8064 1.8493 1.8757 1.8918 1.8954 1.9297 1.9315 1.9392 1.9693 1.9881 1.9937 1.9953 2.0028 2.0070 2.0287 2.0337 2.0415 2.0525 2.0732 2.0763 2.0993 2.1367 2.1394 2.1578 2.2121 2.2251 2.2422 2.2686 2.2904 2.3150 2.3204 2.3292 2.3394 2.3451 2.3542 2.3702 2.3718 2.3725 2.3762 2.3869 2.4098 2.4568 2.4617 2.4681 2.4776 2.4884 2.4956 2.4987 2.5069 2.5146 2.5167 2.5307 2.5376 2.5503 2.5544 2.5762 2.5812 2.6240 2.6331 2.6487 2.8605 2.8762 2.9897 2.9903 3.0096 3.2914 3.5586 3.5825 4.0102 4.0180 4.0639 4.1997 4.2754 4.2924 4.4506 4.4974 4.5136 4.5219 4.5286 4.6882 4.7001 4.7405 5.4787 5.5612 5.6903 5.7341 5.7533 5.7608 5.8509 6.1237 6.1888 6.1926 6.2593 6.5769 6.6365 6.6733 6.7501 6.8207 6.9820 7.0061 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5369 -13.4622 -7.3233 -6.8897 -6.3923 -5.9548 -5.4321 -5.3627 -4.4772 -4.1131 -3.5981 -3.5972 -3.2670 -2.9396 -2.9003 -2.8905 -2.8897 -2.7265 -2.5709 -2.4978 -2.4955 -2.4272 -2.1048 -2.0998 -2.0764 -2.0571 -2.0306 -1.9285 -1.8879 -1.8424 -1.8278 -1.8173 -1.6814 -1.6605 -1.5043 -1.3917 -1.3827 -1.3785 -1.3683 -1.3515 -1.2673 -1.2323 -1.2310 -1.2267 -1.2095 -1.2024 -1.1543 -1.0343 -1.0219 -0.9735 -0.9650 -0.9516 -0.9319 -0.9292 -0.9252 -0.9189 -0.9135 -0.8627 -0.8585 -0.8415 -0.8276 -0.8229 -0.7580 -0.6535 -0.6301 -0.5493 -0.5307 -0.5104 -0.4997 -0.4899 -0.4771 -0.4384 -0.4362 -0.4141 -0.3974 -0.3904 -0.3835 -0.3790 -0.3497 -0.2784 -0.1668 -0.1457 -0.1445 -0.1156 -0.1096 -0.1075 -0.0875 -0.0726 -0.0307 -0.0240 -0.0200 -0.0018 0.0161 0.0173 0.0210 0.0259 0.1131 0.1153 0.1435 0.1703 0.2736 0.2840 0.2983 0.3017 0.3090 0.3124 0.3318 0.3374 0.3600 0.3616 0.3652 0.3678 0.4155 0.4359 0.4564 0.4796 0.4824 0.4831 0.5293 0.5382 0.5703 0.5719 0.5782 0.5818 0.6170 0.6320 0.6460 0.6475 0.6564 0.6764 0.7558 0.7765 0.7804 0.8007 0.8109 0.8180 0.8200 0.8545 0.9227 0.9262 0.9278 0.9572 0.9734 0.9815 0.9842 0.9927 1.0144 1.0170 1.0268 1.0304 1.0420 1.0657 1.0828 1.0958 1.1036 1.1719 1.1826 1.1934 1.1954 1.2014 1.2166 1.2456 1.2463 1.2486 1.2644 1.2711 1.3396 1.3419 1.3503 1.3718 1.3853 1.3917 1.4092 1.4203 1.4458 1.4586 1.4878 1.5288 1.5413 1.5469 1.5546 1.5628 1.5897 1.6256 1.6433 1.6441 1.6620 1.6723 1.6817 1.7073 1.7124 1.7401 1.7641 1.7927 1.7962 1.8184 1.8363 1.8383 1.8476 1.8724 1.8958 1.8979 1.9095 1.9372 1.9405 1.9622 1.9664 1.9807 2.0061 2.0104 2.0268 2.0297 2.0329 2.0411 2.0470 2.0499 2.0642 2.0894 2.1282 2.1417 2.1800 2.1820 2.1901 2.1932 2.2054 2.2252 2.2310 2.2353 2.2435 2.2507 2.2613 2.2667 2.2717 2.2809 2.2930 2.3137 2.3446 2.3522 2.3586 2.3845 2.3988 2.4088 2.4102 2.4185 2.4216 2.4308 2.4381 2.4640 2.4699 2.5015 2.5061 2.5115 2.5255 2.5773 2.6254 2.6501 2.6564 2.6965 2.7496 2.7559 2.7675 2.7796 2.7819 2.8745 2.8924 2.8980 2.9470 2.9949 3.1114 3.2895 3.6559 3.6936 3.8012 3.9419 3.9716 3.9988 4.1880 4.4316 4.8299 4.8882 5.0615 5.1948 5.2735 5.2857 5.2998 5.4697 5.5557 5.7294 5.9138 6.1592 6.3078 6.4384 6.7142 6.8586 6.8955 6.9855 7.0742 7.1917 7.3398 7.4025 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5368 -13.4621 -7.3257 -6.8858 -6.0635 -5.9317 -5.1148 -5.0464 -5.0422 -4.2026 -4.1916 -4.1478 -3.8300 -3.4510 -3.0958 -3.0431 -2.6908 -2.5148 -2.3613 -2.2796 -2.2570 -1.8765 -1.8655 -1.8629 -1.8542 -1.8391 -1.7972 -1.7828 -1.7750 -1.7488 -1.7351 -1.6946 -1.6566 -1.6268 -1.3761 -1.3737 -1.3646 -1.3530 -1.3356 -1.3315 -1.2525 -1.2413 -1.2136 -1.1832 -1.1779 -1.1638 -1.1567 -1.1332 -1.1188 -1.1138 -1.1034 -1.0708 -1.0018 -0.9999 -0.9760 -0.9542 -0.9352 -0.9216 -0.9172 -0.8452 -0.7983 -0.7963 -0.7905 -0.7484 -0.7459 -0.7113 -0.6619 -0.6071 -0.6014 -0.5530 -0.4867 -0.4780 -0.4594 -0.4385 -0.4331 -0.3908 -0.3892 -0.3856 -0.3331 -0.3078 -0.2827 -0.2389 -0.2369 -0.2293 -0.1823 -0.1568 -0.0880 -0.0834 -0.0300 -0.0287 0.0032 0.0045 0.0528 0.0533 0.1303 0.1703 0.1975 0.2025 0.2104 0.2228 0.2377 0.2419 0.2602 0.2633 0.2865 0.3414 0.3550 0.3563 0.3591 0.3771 0.3813 0.3854 0.3876 0.3951 0.4369 0.4446 0.4924 0.5704 0.5833 0.5866 0.6076 0.6113 0.6400 0.6493 0.6540 0.6692 0.6713 0.6730 0.7005 0.7029 0.7596 0.7637 0.7851 0.7963 0.8039 0.8144 0.8233 0.8243 0.8280 0.8517 0.8589 0.9211 0.9486 0.9569 0.9621 0.9695 0.9761 0.9881 0.9979 0.9990 1.0061 1.0365 1.0430 1.0524 1.0866 1.0919 1.0950 1.1186 1.2046 1.2187 1.2502 1.2526 1.2734 1.2832 1.2931 1.2992 1.3009 1.3065 1.3217 1.3457 1.3472 1.4000 1.4026 1.4233 1.4249 1.4359 1.4614 1.4916 1.4949 1.4956 1.4995 1.5553 1.5630 1.5647 1.5687 1.5843 1.5903 1.6595 1.7037 1.7076 1.7099 1.7124 1.7249 1.7517 1.7568 1.7601 1.7753 1.7778 1.7841 1.8026 1.8083 1.8500 1.8759 1.8910 1.8965 1.9310 1.9371 1.9380 1.9695 1.9884 1.9926 1.9959 2.0021 2.0057 2.0196 2.0393 2.0425 2.0527 2.0692 2.0778 2.0994 2.1370 2.1397 2.1574 2.2133 2.2255 2.2423 2.2675 2.2906 2.3149 2.3218 2.3296 2.3408 2.3449 2.3538 2.3699 2.3712 2.3729 2.3753 2.3870 2.4098 2.4565 2.4615 2.4683 2.4777 2.4884 2.4958 2.4990 2.5066 2.5148 2.5168 2.5310 2.5377 2.5502 2.5550 2.5740 2.5814 2.6241 2.6331 2.6472 2.8607 2.8801 2.9879 2.9901 3.0088 3.2868 3.5596 3.5811 4.0105 4.0180 4.0673 4.2141 4.2782 4.2924 4.4596 4.4998 4.5046 4.5268 4.5285 4.6787 4.7003 4.7211 5.4802 5.5565 5.7141 5.7370 5.7522 5.7630 5.8785 6.1063 6.1877 6.1934 6.2533 6.5212 6.6352 6.6558 6.7551 6.8532 6.9957 7.0061 the Fermi energy is 2.3035 ev ! total energy = -4875.93762335 Ry Harris-Foulkes estimate = -4875.93762335 Ry estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70733.63193204 Ry hartree contribution = 35903.49560125 Ry xc contribution = -2022.10225255 Ry ewald contribution = 31978.61956611 Ry Dispersion Correction = -2.25708994 Ry smearing contrib. (-TS) = -0.06151617 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell convergence has been achieved in 59 iterations negative rho (up, down): 6.219E-04 4.920E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000931 0.00034806 0.00786263 atom 2 type 1 force = -0.00040034 -0.00000144 0.00780880 atom 3 type 1 force = -0.00007901 0.00004474 0.00611930 atom 4 type 1 force = 0.00002360 -0.00002800 0.00729894 atom 5 type 1 force = -0.00025464 0.00026445 -0.01400789 atom 6 type 1 force = -0.00005932 0.00013574 -0.01433701 atom 7 type 1 force = 0.00042148 -0.00025514 0.00053571 atom 8 type 1 force = 0.00005777 0.00037161 -0.00036194 atom 9 type 1 force = 0.00075407 -0.00081061 -0.00090685 atom 10 type 1 force = 0.00053062 -0.00058492 -0.00062171 atom 11 type 1 force = -0.00061441 0.00067486 0.00060789 atom 12 type 1 force = -0.00136361 0.00048325 0.00106001 atom 13 type 1 force = -0.00001480 -0.00036944 0.00787381 atom 14 type 1 force = 0.00026232 0.00001287 0.00782664 atom 15 type 1 force = -0.00010677 -0.00006297 0.00615766 atom 16 type 1 force = 0.00003890 0.00006560 0.00626741 atom 17 type 1 force = -0.00003871 0.00007797 -0.01454004 atom 18 type 1 force = 0.00032608 0.00005465 -0.01409195 atom 19 type 1 force = -0.00113905 0.00014381 0.00033660 atom 20 type 1 force = -0.00041036 -0.00065951 -0.00034749 atom 21 type 1 force = -0.00022622 -0.00026050 -0.00065157 atom 22 type 1 force = -0.00050137 -0.00005032 0.00005825 atom 23 type 1 force = 0.00010561 -0.00046148 -0.00217088 atom 24 type 1 force = 0.00014200 0.00075310 -0.00128124 atom 25 type 1 force = 0.00000284 -0.00028458 0.00783895 atom 26 type 1 force = 0.00038846 0.00001156 0.00782634 atom 27 type 1 force = 0.00005323 0.00005343 0.00618564 atom 28 type 1 force = -0.00001552 -0.00002892 0.00619189 atom 29 type 1 force = -0.00030601 -0.00015330 -0.01427211 atom 30 type 1 force = -0.00043898 0.00006640 -0.01433415 atom 31 type 1 force = 0.00012713 -0.00041778 0.00012148 atom 32 type 1 force = 0.00064153 0.00023230 0.00127243 atom 33 type 1 force = 0.00032051 -0.00022180 -0.00020242 atom 34 type 1 force = 0.00013888 0.00033645 -0.00068594 atom 35 type 1 force = 0.00077016 -0.00014798 -0.00042567 atom 36 type 1 force = 0.00047091 -0.00087511 0.00008089 atom 37 type 1 force = 0.00001580 0.00026475 0.00778334 atom 38 type 1 force = -0.00024829 0.00001962 0.00784392 atom 39 type 1 force = 0.00006348 -0.00006578 0.00612408 atom 40 type 1 force = -0.00005154 0.00005523 0.00624219 atom 41 type 1 force = -0.00004038 0.00007035 -0.01386365 atom 42 type 1 force = -0.00041954 -0.00003211 -0.01410714 atom 43 type 1 force = 0.00044605 0.00005993 -0.00007698 atom 44 type 1 force = 0.00031358 0.00006032 0.00149802 atom 45 type 1 force = -0.00021122 0.00015989 0.00098733 atom 46 type 1 force = -0.00036199 0.00038099 0.00098807 atom 47 type 1 force = 0.00096504 0.00013274 -0.00129497 atom 48 type 1 force = -0.00035964 0.00049108 0.00064695 atom 49 type 2 force = 0.00088007 0.00059628 -0.00036749 atom 50 type 2 force = -0.00054944 0.00026203 0.00152674 atom 51 type 3 force = -0.00264679 -0.00220673 0.00092994 atom 52 type 3 force = 0.00193188 0.00100370 0.00162632 atom 53 type 3 force = -0.00005770 0.00054053 -0.00340681 atom 54 type 3 force = 0.00073293 -0.00024989 0.00082774 Total force = 0.008296 Total SCF correction = 0.000023 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.219E-04 4.920E-04 total stress (Ry/bohr**3) (kbar) P= -27.97 -0.00025007 -0.00000068 0.00000080 -36.79 -0.10 0.12 -0.00000068 -0.00025150 0.00000007 -0.10 -37.00 0.01 0.00000080 0.00000007 -0.00006891 0.12 0.01 -10.14 number of scf cycles = 87 number of bfgs steps = 86 energy old = -4875.9375109517 Ry energy new = -4875.9376233476 Ry CASE: energy _new < energy _old new trust radius = 0.0233328475 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.762403401 3.518286560 5.209385241 Ni 3.517027303 1.761006020 5.209702528 Ni 3.514704903 3.505509694 6.929987124 Ni 1.773760214 1.766179459 6.929107354 Ni 1.746897375 3.531193423 8.597666401 Ni 3.530271044 1.769283974 8.692256899 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.766111082 7.036817266 5.208155752 Ni 3.520403452 5.278874503 5.207060236 Ni 3.517245332 7.046392716 6.930389698 Ni 1.770142262 5.276317932 6.913020793 Ni 1.734228400 7.023703830 8.591747818 Ni 3.521342038 5.283585216 8.603707587 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.274759739 3.518300403 5.207951925 Ni 7.035572852 1.761735365 5.204375004 Ni 7.036429481 3.514537721 6.910238964 Ni 5.261289522 1.761453097 6.920421395 Ni 5.290845977 3.534852796 8.588672722 Ni 7.026473298 1.760480638 8.589527319 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.273436147 7.036490158 5.209462026 Ni 7.036577932 5.276178172 5.204497788 Ni 7.038624494 7.039639142 6.902603971 Ni 5.271468118 5.273448992 6.906704767 Ni 5.301105294 7.013285463 8.576161361 Ni 7.035426023 5.276787422 8.588241697 N 3.558701180 1.552457169 10.683033890 N 2.352664927 1.963935255 11.386071215 H 4.345584271 2.105676953 11.041468779 H 3.768526728 0.551562701 10.813210782 H 2.228271194 1.362878928 12.212029972 H 1.577254050 1.771432639 10.730832987 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001031 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001030 negative rho (up, down): 6.242E-04 4.979E-04 total cpu time spent up to now is 19015.5 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 1.1 negative rho (up, down): 6.504E-04 5.061E-04 total cpu time spent up to now is 19043.5 secs total energy = -4875.93768222 Ry Harris-Foulkes estimate = -4875.93773037 Ry estimated scf accuracy < 0.00021493 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 2.0 negative rho (up, down): 6.473E-04 5.005E-04 total cpu time spent up to now is 19051.4 secs total energy = -4875.93753424 Ry Harris-Foulkes estimate = -4875.93785341 Ry estimated scf accuracy < 0.01240419 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 1.4 negative rho (up, down): 6.467E-04 4.989E-04 total cpu time spent up to now is 19058.9 secs total energy = -4875.93750581 Ry Harris-Foulkes estimate = -4875.93791560 Ry estimated scf accuracy < 0.04521779 Ry total magnetization = 29.89 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 1.0 negative rho (up, down): 6.472E-04 4.986E-04 total cpu time spent up to now is 19065.9 secs total energy = -4875.93769748 Ry Harris-Foulkes estimate = -4875.93772397 Ry estimated scf accuracy < 0.00075197 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 1.0 negative rho (up, down): 6.430E-04 4.965E-04 total cpu time spent up to now is 19073.0 secs total energy = -4875.93770105 Ry Harris-Foulkes estimate = -4875.93772357 Ry estimated scf accuracy < 0.00073262 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 1.0 negative rho (up, down): 6.304E-04 4.924E-04 total cpu time spent up to now is 19080.1 secs total energy = -4875.93770306 Ry Harris-Foulkes estimate = -4875.93772471 Ry estimated scf accuracy < 0.00038199 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 2.0 negative rho (up, down): 6.286E-04 4.917E-04 total cpu time spent up to now is 19088.0 secs total energy = -4875.93770987 Ry Harris-Foulkes estimate = -4875.93772025 Ry estimated scf accuracy < 0.00017940 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 1.0 negative rho (up, down): 6.270E-04 4.913E-04 total cpu time spent up to now is 19095.1 secs total energy = -4875.93771516 Ry Harris-Foulkes estimate = -4875.93771643 Ry estimated scf accuracy < 0.00001934 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.922E-04 total cpu time spent up to now is 19102.2 secs total energy = -4875.93771551 Ry Harris-Foulkes estimate = -4875.93771791 Ry estimated scf accuracy < 0.00005328 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.0 negative rho (up, down): 6.244E-04 4.913E-04 total cpu time spent up to now is 19110.0 secs total energy = -4875.93771589 Ry Harris-Foulkes estimate = -4875.93771817 Ry estimated scf accuracy < 0.00002918 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 negative rho (up, down): 6.232E-04 4.916E-04 total cpu time spent up to now is 19117.0 secs total energy = -4875.93771720 Ry Harris-Foulkes estimate = -4875.93771740 Ry estimated scf accuracy < 0.00000517 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 6.227E-04 4.917E-04 total cpu time spent up to now is 19124.0 secs total energy = -4875.93771685 Ry Harris-Foulkes estimate = -4875.93771797 Ry estimated scf accuracy < 0.00002137 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.7 negative rho (up, down): 6.223E-04 4.918E-04 total cpu time spent up to now is 19131.7 secs total energy = -4875.93771527 Ry Harris-Foulkes estimate = -4875.93771980 Ry estimated scf accuracy < 0.00055168 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 6.223E-04 4.916E-04 total cpu time spent up to now is 19138.8 secs total energy = -4875.93771747 Ry Harris-Foulkes estimate = -4875.93771777 Ry estimated scf accuracy < 0.00000597 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.917E-04 total cpu time spent up to now is 19145.9 secs total energy = -4875.93771731 Ry Harris-Foulkes estimate = -4875.93771802 Ry estimated scf accuracy < 0.00003520 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.916E-04 total cpu time spent up to now is 19153.0 secs total energy = -4875.93771760 Ry Harris-Foulkes estimate = -4875.93771778 Ry estimated scf accuracy < 0.00000300 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19160.0 secs total energy = -4875.93771765 Ry Harris-Foulkes estimate = -4875.93771777 Ry estimated scf accuracy < 0.00000222 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19167.1 secs total energy = -4875.93771771 Ry Harris-Foulkes estimate = -4875.93771774 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.920E-04 total cpu time spent up to now is 19174.5 secs total energy = -4875.93771771 Ry Harris-Foulkes estimate = -4875.93771774 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-11, avg # of iterations = 2.0 negative rho (up, down): 6.215E-04 4.920E-04 total cpu time spent up to now is 19182.3 secs total energy = -4875.93771771 Ry Harris-Foulkes estimate = -4875.93771775 Ry estimated scf accuracy < 0.00000076 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.54E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.920E-04 total cpu time spent up to now is 19189.4 secs total energy = -4875.93771772 Ry Harris-Foulkes estimate = -4875.93771774 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.920E-04 total cpu time spent up to now is 19196.5 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.920E-04 total cpu time spent up to now is 19203.7 secs total energy = -4875.93771771 Ry Harris-Foulkes estimate = -4875.93771774 Ry estimated scf accuracy < 0.00000132 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.920E-04 total cpu time spent up to now is 19210.8 secs total energy = -4875.93771769 Ry Harris-Foulkes estimate = -4875.93771777 Ry estimated scf accuracy < 0.00000659 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.920E-04 total cpu time spent up to now is 19217.9 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.920E-04 total cpu time spent up to now is 19225.1 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771774 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.919E-04 total cpu time spent up to now is 19232.2 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.919E-04 total cpu time spent up to now is 19239.3 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.919E-04 total cpu time spent up to now is 19246.5 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.41E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.919E-04 total cpu time spent up to now is 19253.6 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.919E-04 total cpu time spent up to now is 19260.7 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.919E-04 total cpu time spent up to now is 19267.8 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19274.9 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.919E-04 total cpu time spent up to now is 19282.0 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.919E-04 total cpu time spent up to now is 19289.1 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19296.2 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19303.3 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19310.3 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19317.4 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.41E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19324.5 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19331.6 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19338.6 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19345.7 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 5.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19353.0 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 5.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19360.1 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 9.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19367.4 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19374.5 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19381.6 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19388.6 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 19395.9 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19403.0 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 8.1E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19410.1 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 6.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19417.2 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 9.1E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19424.3 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19431.4 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 8.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19439.1 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.40E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19446.1 secs total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 5.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7317 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6627 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6662 constr: 0.0000 atom: 5 charge: 7.6872 magn: 0.6273 constr: 0.0000 atom: 6 charge: 7.6872 magn: 0.6319 constr: 0.0000 atom: 7 charge: 7.6936 magn: 0.6208 constr: 0.0000 atom: 8 charge: 7.6933 magn: 0.6326 constr: 0.0000 atom: 9 charge: 7.6882 magn: 0.6448 constr: 0.0000 atom: 10 charge: 7.6877 magn: 0.6474 constr: 0.0000 atom: 11 charge: 7.6796 magn: 0.7175 constr: 0.0000 atom: 12 charge: 7.6619 magn: 0.5888 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7316 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6873 magn: 0.6288 constr: 0.0000 atom: 18 charge: 7.6874 magn: 0.6186 constr: 0.0000 atom: 19 charge: 7.6927 magn: 0.6204 constr: 0.0000 atom: 20 charge: 7.6932 magn: 0.6334 constr: 0.0000 atom: 21 charge: 7.6874 magn: 0.6545 constr: 0.0000 atom: 22 charge: 7.6902 magn: 0.6480 constr: 0.0000 atom: 23 charge: 7.6788 magn: 0.7058 constr: 0.0000 atom: 24 charge: 7.6802 magn: 0.7035 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7328 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6625 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6567 constr: 0.0000 atom: 29 charge: 7.6875 magn: 0.6192 constr: 0.0000 atom: 30 charge: 7.6871 magn: 0.6326 constr: 0.0000 atom: 31 charge: 7.6938 magn: 0.6192 constr: 0.0000 atom: 32 charge: 7.6927 magn: 0.6350 constr: 0.0000 atom: 33 charge: 7.6903 magn: 0.6468 constr: 0.0000 atom: 34 charge: 7.6897 magn: 0.6439 constr: 0.0000 atom: 35 charge: 7.6820 magn: 0.7103 constr: 0.0000 atom: 36 charge: 7.6762 magn: 0.6888 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7336 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7325 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6618 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6543 constr: 0.0000 atom: 41 charge: 7.6872 magn: 0.6206 constr: 0.0000 atom: 42 charge: 7.6874 magn: 0.6205 constr: 0.0000 atom: 43 charge: 7.6934 magn: 0.6187 constr: 0.0000 atom: 44 charge: 7.6927 magn: 0.6336 constr: 0.0000 atom: 45 charge: 7.6902 magn: 0.6471 constr: 0.0000 atom: 46 charge: 7.6915 magn: 0.6465 constr: 0.0000 atom: 47 charge: 7.6765 magn: 0.7046 constr: 0.0000 atom: 48 charge: 7.6772 magn: 0.7182 constr: 0.0000 atom: 49 charge: 0.8714 magn: 0.0038 constr: 0.0000 atom: 50 charge: 0.3309 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.2189 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5886 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0810 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.2022 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 19453.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5590 -13.4673 -7.3356 -6.9004 -6.6866 -6.0013 -5.6940 -4.3845 -3.8656 -3.8569 -3.8555 -3.8503 -3.1706 -3.0995 -3.0969 -3.0913 -2.9994 -2.7138 -2.6029 -2.5954 -2.5908 -2.5898 -2.4153 -2.3857 -2.3826 -2.3306 -2.3300 -2.3174 -2.2770 -2.2767 -2.1903 -2.1890 -2.1876 -2.1109 -1.9367 -1.9260 -1.9228 -1.8867 -1.8866 -1.7128 -1.6511 -1.6509 -1.6480 -1.5853 -1.5370 -1.5362 -1.5336 -1.5151 -1.5141 -1.4992 -1.3942 -1.3912 -1.3860 -1.3817 -1.3693 -1.3583 -1.1892 -1.0969 -1.0957 -1.0951 -1.0916 -1.0897 -1.0886 -1.0838 -1.0810 -0.9522 -0.9484 -0.9478 -0.9442 -0.9437 -0.9423 -0.9309 -0.9299 -0.9259 -0.9169 -0.8685 -0.8645 -0.8638 -0.8609 -0.8411 -0.8383 -0.8373 -0.8162 -0.7415 -0.7414 -0.7402 -0.7375 -0.6638 -0.5989 -0.5672 -0.5643 -0.5625 -0.5382 -0.5091 -0.5074 -0.5049 -0.4804 -0.3749 -0.3725 -0.3703 -0.3653 -0.3343 -0.3153 -0.3127 -0.2998 -0.2856 -0.2255 -0.2174 -0.2138 -0.2122 -0.2083 -0.2025 -0.2007 -0.1992 -0.1456 -0.1428 -0.1424 -0.1346 -0.1006 -0.0950 -0.0944 -0.0846 -0.0823 0.0049 0.0108 0.0183 0.0192 0.0255 0.0313 0.0500 0.0667 0.1672 0.1687 0.1724 0.1919 0.2076 0.2082 0.3616 0.3654 0.3753 0.3884 0.4116 0.4555 0.4699 0.4705 0.4706 0.4708 0.4793 0.4858 0.5283 0.5302 0.5338 0.5432 0.5556 0.5614 0.5624 0.5775 0.5799 0.6411 0.6421 0.6624 0.6892 0.6917 0.6955 0.7282 0.7466 0.7474 0.7487 0.7599 0.7789 0.7845 0.7853 0.7868 0.7936 0.8176 0.8204 0.8502 0.8521 0.8624 0.8787 0.8789 0.8796 0.8883 0.8904 0.9431 0.9605 0.9611 0.9638 0.9837 0.9892 0.9914 0.9993 1.0149 1.0417 1.0440 1.0453 1.0516 1.1046 1.1417 1.1535 1.1619 1.1932 1.1982 1.2149 1.2161 1.2201 1.2206 1.2227 1.2240 1.2263 1.2319 1.3230 1.3745 1.3797 1.3873 1.3961 1.4129 1.4161 1.4172 1.4450 1.4802 1.4915 1.5280 1.5300 1.5573 1.5644 1.5649 1.5668 1.5770 1.5810 1.5815 1.6195 1.6205 1.6397 1.6503 1.6528 1.7110 1.7147 1.7187 1.7303 1.7327 1.7356 1.7412 1.7448 1.7483 1.7490 1.7680 1.8417 1.8439 1.8472 1.8481 1.8585 1.8599 1.8649 1.8670 1.8889 1.8900 1.9510 2.1258 2.1285 2.4621 2.4696 2.4729 2.5149 2.5194 2.5253 2.5369 2.6387 3.0925 3.1051 3.1060 3.1186 3.2003 3.2496 3.2628 3.2800 3.2830 3.5920 3.6018 3.6098 3.8227 4.2833 5.1302 5.1409 5.1638 5.1879 5.2252 5.2751 5.5061 6.1101 6.4021 6.5592 6.7013 6.7189 6.7337 6.8297 6.8581 6.8582 6.9104 7.0470 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5590 -13.4672 -7.3382 -6.8898 -6.3443 -5.9746 -5.3849 -5.3148 -4.4383 -4.0814 -3.6094 -3.6039 -3.2585 -3.0301 -2.9815 -2.9717 -2.9604 -2.8018 -2.7162 -2.7072 -2.6629 -2.6128 -2.4237 -2.4067 -2.3670 -2.2837 -2.2499 -2.2081 -2.1996 -2.0922 -2.0744 -2.0668 -2.0514 -2.0115 -1.8708 -1.8227 -1.8064 -1.7828 -1.7727 -1.7434 -1.7278 -1.7206 -1.7100 -1.6185 -1.5865 -1.5254 -1.4949 -1.4910 -1.4877 -1.4821 -1.4730 -1.4530 -1.4326 -1.3895 -1.3867 -1.3730 -1.3443 -1.3346 -1.3071 -1.2948 -1.2917 -1.2781 -1.2251 -1.2133 -1.2009 -1.1240 -1.0418 -1.0370 -0.9673 -0.9613 -0.9224 -0.9164 -0.9126 -0.9094 -0.9019 -0.8980 -0.8961 -0.8852 -0.8412 -0.7330 -0.7254 -0.6861 -0.6815 -0.6542 -0.6318 -0.6195 -0.6087 -0.5633 -0.5447 -0.5294 -0.5109 -0.5098 -0.5076 -0.4921 -0.4825 -0.4626 -0.4527 -0.4433 -0.3980 -0.3693 -0.3643 -0.2960 -0.2572 -0.2559 -0.2341 -0.2322 -0.2272 -0.2199 -0.2028 -0.2022 -0.1988 -0.1867 -0.1502 -0.1346 -0.1115 -0.0907 -0.0848 -0.0605 -0.0573 -0.0255 -0.0208 -0.0034 0.0019 0.0061 0.0077 0.0137 0.0475 0.0601 0.1099 0.1201 0.1320 0.1350 0.1433 0.1544 0.1659 0.1680 0.1942 0.1979 0.2137 0.3081 0.3155 0.3362 0.3419 0.3588 0.3628 0.3710 0.3764 0.3808 0.3823 0.4056 0.4139 0.4187 0.4481 0.4501 0.5145 0.5724 0.5746 0.5914 0.6020 0.6074 0.6192 0.6220 0.6301 0.6313 0.6357 0.6431 0.6581 0.6808 0.7632 0.7740 0.7809 0.7824 0.8234 0.8292 0.8374 0.8426 0.8993 0.9046 0.9058 0.9214 0.9358 0.9538 0.9812 0.9994 1.0026 1.0269 1.0301 1.0391 1.0893 1.1042 1.1266 1.1314 1.1362 1.1494 1.1618 1.1633 1.1734 1.1868 1.1935 1.2017 1.2159 1.2314 1.2547 1.2619 1.2642 1.2715 1.2763 1.2846 1.2981 1.3544 1.3619 1.3738 1.3786 1.3866 1.3904 1.3940 1.4006 1.4299 1.4469 1.4489 1.4776 1.4797 1.4840 1.4873 1.5250 1.5482 1.5512 1.5569 1.5580 1.5638 1.5778 1.5823 1.5862 1.5968 1.6049 1.6091 1.6230 1.6399 1.6442 1.6624 1.6642 1.6705 1.6739 1.6773 1.6818 1.7039 1.7064 1.7422 1.7463 1.7511 1.7525 1.7632 1.7839 1.8454 1.8622 1.8686 1.9008 1.9044 1.9643 2.1411 2.1462 2.1870 2.1943 2.3446 2.3465 2.3883 2.4250 2.4309 2.6162 2.8222 3.3726 3.4268 3.5789 3.6094 3.6319 3.7298 3.9253 4.0648 4.5975 4.6780 4.9428 4.9507 4.9676 5.0081 5.1914 5.2360 5.3726 5.5862 5.7376 6.0428 6.2736 6.4525 6.5320 6.7629 6.8508 6.9015 6.9645 7.0373 7.1885 7.2250 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5588 -13.4682 -7.3377 -6.8895 -6.0291 -5.9228 -5.0726 -5.0079 -5.0042 -4.1855 -4.1776 -4.1363 -3.8143 -3.4995 -3.1536 -3.0946 -2.8212 -2.6610 -2.5007 -2.4493 -2.4294 -2.2053 -2.1829 -2.1802 -2.1735 -2.1256 -2.0957 -2.0681 -2.0419 -2.0353 -2.0094 -1.9925 -1.9582 -1.9200 -1.7867 -1.7824 -1.7616 -1.7555 -1.7194 -1.7185 -1.7020 -1.6414 -1.6307 -1.6264 -1.6129 -1.6089 -1.5907 -1.5771 -1.5475 -1.5452 -1.5301 -1.5164 -1.4845 -1.4809 -1.4776 -1.4721 -1.4322 -1.4070 -1.3992 -1.3780 -1.3239 -1.3215 -1.1878 -1.1834 -1.1611 -1.1529 -1.1286 -1.0657 -1.0586 -1.0237 -1.0081 -1.0033 -0.9539 -0.9403 -0.9359 -0.9079 -0.8737 -0.8668 -0.7404 -0.7203 -0.7155 -0.7128 -0.7115 -0.7082 -0.6920 -0.6366 -0.6297 -0.6147 -0.6119 -0.6070 -0.5483 -0.5234 -0.5229 -0.5074 -0.4122 -0.3931 -0.3917 -0.3347 -0.3133 -0.3079 -0.2918 -0.2606 -0.2553 -0.2444 -0.2239 -0.2207 -0.2125 -0.1976 -0.1816 -0.1570 -0.1546 -0.1510 -0.1466 -0.1453 -0.0603 -0.0558 -0.0525 -0.0360 -0.0190 -0.0051 -0.0003 0.0027 0.0109 0.0226 0.0283 0.0536 0.0555 0.0592 0.0756 0.0888 0.1189 0.1255 0.1283 0.1424 0.1548 0.1721 0.1822 0.1865 0.1990 0.2105 0.2665 0.3101 0.3145 0.3222 0.3393 0.3566 0.3585 0.3925 0.4085 0.4169 0.4261 0.4275 0.4278 0.4327 0.4355 0.4596 0.4660 0.5217 0.5699 0.5821 0.6256 0.6313 0.6351 0.6498 0.6528 0.6677 0.6709 0.6746 0.6824 0.6862 0.6890 0.7286 0.7553 0.7747 0.7890 0.7988 0.8388 0.8492 0.8520 0.8539 0.8627 0.9332 0.9388 0.9479 0.9530 0.9589 0.9921 1.0215 1.0271 1.0333 1.0714 1.0809 1.0827 1.0861 1.0958 1.0975 1.1029 1.1056 1.1321 1.1471 1.1509 1.1936 1.2011 1.2567 1.2572 1.2682 1.2718 1.2746 1.2815 1.3098 1.3248 1.3315 1.3329 1.3363 1.3503 1.3640 1.3738 1.3840 1.3963 1.4016 1.4390 1.4656 1.4903 1.5014 1.5165 1.5192 1.5656 1.5865 1.5891 1.6054 1.6153 1.6239 1.6264 1.6290 1.6477 1.6548 1.6563 1.6618 1.6673 1.6765 1.6883 1.7151 1.7250 1.7299 1.7365 1.7424 1.7457 1.7465 1.7555 1.7630 1.7651 1.7687 1.7750 1.7792 1.7823 1.8115 1.8472 1.8568 1.8587 1.9278 2.3391 2.4166 2.4507 2.4534 2.5834 2.9180 3.1172 3.1411 3.5592 3.5605 3.7712 3.8798 3.8995 3.9177 4.1473 4.1826 4.2470 4.2818 4.2935 4.4305 4.4340 4.5237 5.3597 5.4229 5.4902 5.5048 5.5180 5.5639 5.6580 5.9197 5.9235 6.0427 6.1635 6.4137 6.4374 6.5526 6.7031 6.7627 6.8043 6.8254 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5589 -13.4683 -7.3354 -6.8927 -6.3429 -5.9588 -5.3876 -5.3179 -4.4438 -4.0856 -3.6061 -3.6038 -3.2738 -3.0124 -2.9818 -2.9691 -2.9600 -2.8100 -2.7154 -2.7071 -2.6662 -2.5990 -2.4236 -2.4075 -2.3634 -2.2834 -2.2569 -2.2102 -2.2021 -2.0928 -2.0746 -2.0668 -2.0517 -2.0050 -1.8675 -1.8232 -1.8061 -1.7829 -1.7728 -1.7434 -1.7323 -1.7218 -1.7112 -1.6174 -1.5898 -1.5269 -1.4955 -1.4911 -1.4875 -1.4822 -1.4707 -1.4533 -1.4323 -1.3891 -1.3866 -1.3751 -1.3443 -1.3340 -1.3073 -1.2955 -1.2910 -1.2791 -1.2265 -1.2130 -1.2016 -1.1240 -1.0419 -1.0362 -0.9678 -0.9625 -0.9228 -0.9164 -0.9123 -0.9098 -0.9007 -0.8979 -0.8958 -0.8857 -0.8411 -0.7335 -0.7270 -0.6860 -0.6809 -0.6542 -0.6318 -0.6182 -0.6087 -0.5599 -0.5422 -0.5326 -0.5104 -0.5096 -0.5051 -0.4909 -0.4807 -0.4707 -0.4529 -0.4441 -0.3974 -0.3674 -0.3635 -0.2949 -0.2582 -0.2561 -0.2350 -0.2312 -0.2296 -0.2206 -0.2029 -0.2021 -0.1972 -0.1893 -0.1460 -0.1365 -0.1099 -0.0905 -0.0828 -0.0596 -0.0572 -0.0252 -0.0212 -0.0031 0.0029 0.0054 0.0084 0.0113 0.0497 0.0551 0.1075 0.1199 0.1314 0.1336 0.1466 0.1553 0.1653 0.1683 0.1943 0.2003 0.2139 0.3070 0.3148 0.3362 0.3396 0.3582 0.3624 0.3705 0.3733 0.3809 0.3830 0.4038 0.4153 0.4169 0.4499 0.4541 0.5115 0.5713 0.5855 0.5910 0.6019 0.6050 0.6199 0.6246 0.6301 0.6329 0.6350 0.6410 0.6578 0.6775 0.7619 0.7742 0.7795 0.7822 0.8216 0.8270 0.8342 0.8526 0.8990 0.9046 0.9093 0.9214 0.9363 0.9529 0.9810 1.0011 1.0050 1.0207 1.0337 1.0392 1.0879 1.1042 1.1249 1.1312 1.1364 1.1485 1.1625 1.1665 1.1745 1.1857 1.1940 1.2014 1.2076 1.2314 1.2535 1.2622 1.2642 1.2701 1.2763 1.2843 1.2981 1.3529 1.3610 1.3708 1.3785 1.3867 1.3909 1.3937 1.4001 1.4277 1.4492 1.4544 1.4780 1.4794 1.4844 1.4867 1.5242 1.5490 1.5512 1.5566 1.5584 1.5645 1.5775 1.5805 1.5875 1.5972 1.6051 1.6102 1.6206 1.6380 1.6452 1.6610 1.6633 1.6693 1.6735 1.6770 1.6818 1.7010 1.7064 1.7422 1.7469 1.7510 1.7526 1.7646 1.7860 1.8428 1.8632 1.8699 1.9010 1.9079 1.9646 2.1404 2.1487 2.1875 2.1932 2.3397 2.3523 2.3780 2.4261 2.4355 2.6114 2.8246 3.3869 3.4097 3.5849 3.5918 3.6297 3.7125 3.9160 4.0619 4.6161 4.6597 4.9448 4.9496 4.9616 4.9970 5.1187 5.2591 5.3735 5.5758 5.7617 6.0431 6.2328 6.4386 6.5242 6.7400 6.8896 6.9175 6.9589 7.0465 7.2031 7.2245 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5588 -13.4682 -7.3377 -6.8892 -6.0282 -5.9243 -5.0740 -5.0072 -5.0038 -4.1858 -4.1744 -4.1369 -3.8167 -3.5016 -3.1469 -3.0924 -2.8322 -2.6604 -2.4995 -2.4488 -2.4270 -2.2051 -2.1829 -2.1807 -2.1735 -2.1240 -2.0939 -2.0715 -2.0418 -2.0359 -2.0087 -1.9914 -1.9582 -1.9200 -1.7871 -1.7826 -1.7619 -1.7552 -1.7190 -1.7185 -1.7020 -1.6428 -1.6304 -1.6228 -1.6132 -1.6093 -1.5931 -1.5759 -1.5470 -1.5442 -1.5301 -1.5187 -1.4853 -1.4809 -1.4782 -1.4720 -1.4312 -1.4061 -1.4005 -1.3776 -1.3233 -1.3223 -1.1870 -1.1840 -1.1611 -1.1524 -1.1287 -1.0639 -1.0602 -1.0238 -1.0076 -1.0060 -0.9502 -0.9377 -0.9372 -0.9079 -0.8733 -0.8691 -0.7362 -0.7282 -0.7157 -0.7128 -0.7112 -0.7084 -0.6936 -0.6396 -0.6298 -0.6141 -0.6124 -0.6068 -0.5466 -0.5234 -0.5229 -0.4961 -0.4209 -0.3932 -0.3911 -0.3345 -0.3127 -0.3071 -0.2917 -0.2604 -0.2550 -0.2443 -0.2238 -0.2204 -0.2121 -0.1977 -0.1824 -0.1565 -0.1540 -0.1521 -0.1465 -0.1448 -0.0606 -0.0553 -0.0520 -0.0349 -0.0194 -0.0044 -0.0007 0.0034 0.0111 0.0223 0.0280 0.0538 0.0553 0.0599 0.0757 0.0877 0.1188 0.1252 0.1280 0.1426 0.1518 0.1727 0.1819 0.1867 0.1990 0.2108 0.2665 0.3100 0.3145 0.3226 0.3394 0.3567 0.3575 0.3931 0.4119 0.4161 0.4251 0.4274 0.4279 0.4325 0.4361 0.4598 0.4649 0.5208 0.5676 0.5825 0.6247 0.6315 0.6361 0.6501 0.6543 0.6674 0.6708 0.6754 0.6819 0.6864 0.6897 0.7285 0.7558 0.7738 0.7876 0.8004 0.8394 0.8498 0.8527 0.8534 0.8615 0.9326 0.9400 0.9479 0.9521 0.9590 0.9913 1.0218 1.0278 1.0330 1.0722 1.0781 1.0821 1.0863 1.0937 1.1002 1.1035 1.1058 1.1304 1.1457 1.1511 1.1940 1.2008 1.2569 1.2576 1.2699 1.2730 1.2742 1.2827 1.3105 1.3277 1.3318 1.3343 1.3362 1.3471 1.3642 1.3736 1.3830 1.3933 1.4014 1.4390 1.4646 1.4888 1.5019 1.5183 1.5195 1.5663 1.5870 1.5889 1.6026 1.6150 1.6238 1.6266 1.6292 1.6487 1.6549 1.6560 1.6620 1.6673 1.6761 1.6883 1.7141 1.7251 1.7301 1.7370 1.7427 1.7455 1.7464 1.7556 1.7628 1.7657 1.7687 1.7752 1.7789 1.7832 1.8116 1.8471 1.8561 1.8586 1.9272 2.3396 2.4183 2.4502 2.4539 2.5831 2.9108 3.1187 3.1392 3.5593 3.5609 3.7754 3.8816 3.8995 3.9329 4.1491 4.1761 4.2547 4.2822 4.3000 4.4277 4.4354 4.4913 5.3742 5.4226 5.4880 5.5037 5.5179 5.5504 5.7119 5.9157 5.9221 6.0285 6.1486 6.4131 6.4422 6.4954 6.7042 6.7841 6.8069 6.8576 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5499 -13.4645 -7.3331 -6.8996 -6.7325 -6.0105 -5.7343 -4.4170 -3.8719 -3.8657 -3.8644 -3.8594 -3.1382 -3.0784 -3.0758 -3.0704 -2.9485 -2.5962 -2.2639 -2.2629 -2.2452 -2.2449 -2.1366 -2.0816 -2.0815 -2.0775 -2.0758 -2.0743 -2.0503 -2.0346 -2.0310 -2.0087 -2.0079 -1.9642 -1.5491 -1.5287 -1.4093 -1.3794 -1.3411 -1.3410 -1.3300 -1.3164 -1.3163 -1.2214 -1.2206 -1.2182 -1.1648 -1.0284 -1.0250 -1.0235 -1.0187 -1.0034 -0.9493 -0.9489 -0.9319 -0.8706 -0.7130 -0.7089 -0.7067 -0.6993 -0.5927 -0.5096 -0.5060 -0.5035 -0.4997 -0.4965 -0.4099 -0.4090 -0.4032 -0.3973 -0.3915 -0.3885 -0.3875 -0.3820 -0.3817 -0.3749 -0.3259 -0.3177 -0.3102 -0.2840 -0.2604 -0.2597 -0.2586 -0.2507 -0.1897 -0.1894 -0.1893 -0.1881 -0.0602 -0.0573 -0.0568 -0.0462 -0.0281 -0.0266 -0.0242 -0.0206 -0.0194 0.1464 0.1481 0.1769 0.1770 0.2342 0.2457 0.2485 0.2560 0.3103 0.3187 0.3350 0.3352 0.3598 0.3655 0.3688 0.3699 0.3775 0.4546 0.4612 0.4618 0.4630 0.4784 0.4812 0.5672 0.5794 0.5802 0.5857 0.5872 0.5903 0.5925 0.6485 0.6508 0.6602 0.6759 0.7804 0.7869 0.7920 0.8069 0.8081 0.8108 0.8204 0.8295 0.9183 0.9190 1.0041 1.0666 1.1251 1.1359 1.1440 1.1601 1.1655 1.1690 1.1737 1.1855 1.1862 1.1863 1.1872 1.2249 1.2255 1.2267 1.2489 1.2494 1.2666 1.2676 1.2769 1.3151 1.3468 1.3481 1.3489 1.3524 1.3629 1.3634 1.3890 1.4194 1.4231 1.4369 1.4626 1.4667 1.4711 1.4897 1.4932 1.4937 1.4983 1.5326 1.5469 1.5481 1.5510 1.5920 1.5925 1.5936 1.6019 1.6060 1.6258 1.6320 1.6420 1.6465 1.6767 1.6924 1.6930 1.6935 1.7067 1.7512 1.7577 1.7966 1.8053 1.8161 1.8279 1.8389 1.8959 1.9217 1.9288 1.9490 1.9568 1.9577 1.9581 1.9645 1.9648 1.9715 1.9733 1.9952 2.0384 2.0406 2.0433 2.0952 2.1295 2.1651 2.2419 2.2881 2.2903 2.3136 2.3388 2.3397 2.3418 2.3509 2.3591 2.3620 2.3651 2.3709 2.3756 2.3789 2.3936 2.3944 2.4208 2.4212 2.4728 2.4953 2.4959 2.4971 2.4998 2.5020 2.5144 2.5898 2.6175 2.6237 2.6249 2.6422 2.6439 2.6524 2.6540 2.6557 2.6646 2.7963 2.8234 2.8349 2.8601 2.9365 2.9629 3.0331 3.0447 3.0502 3.0774 3.2864 3.5067 3.5196 3.5239 3.5838 3.7469 3.7500 3.7519 3.7646 4.0231 4.0325 4.0410 4.1831 4.3099 5.1611 5.1752 5.2550 5.4090 5.4523 5.4774 5.7229 6.1026 6.5169 6.5365 6.7863 6.8070 6.8351 6.9311 7.0492 7.0564 7.0565 7.1126 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5498 -13.4644 -7.3358 -6.8847 -6.3930 -5.9781 -5.4300 -5.3586 -4.4717 -4.1075 -3.6012 -3.5966 -3.2507 -2.9605 -2.8999 -2.8911 -2.8901 -2.7158 -2.5762 -2.4975 -2.4956 -2.4365 -2.1046 -2.0992 -2.0759 -2.0552 -2.0201 -1.9276 -1.8898 -1.8415 -1.8295 -1.8212 -1.6807 -1.6593 -1.5067 -1.3913 -1.3813 -1.3753 -1.3688 -1.3474 -1.2669 -1.2314 -1.2289 -1.2262 -1.2116 -1.2015 -1.1527 -1.0342 -1.0205 -0.9728 -0.9647 -0.9520 -0.9313 -0.9293 -0.9248 -0.9186 -0.9138 -0.8626 -0.8586 -0.8404 -0.8295 -0.8203 -0.7556 -0.6532 -0.6293 -0.5502 -0.5317 -0.5080 -0.4966 -0.4888 -0.4740 -0.4390 -0.4346 -0.4111 -0.3981 -0.3896 -0.3837 -0.3756 -0.3502 -0.2782 -0.1664 -0.1453 -0.1435 -0.1170 -0.1089 -0.1074 -0.0863 -0.0725 -0.0297 -0.0241 -0.0199 -0.0006 0.0152 0.0176 0.0242 0.0272 0.1138 0.1161 0.1444 0.1683 0.2742 0.2849 0.2989 0.3018 0.3078 0.3131 0.3342 0.3376 0.3578 0.3649 0.3660 0.3691 0.4115 0.4374 0.4528 0.4792 0.4825 0.4844 0.5310 0.5403 0.5706 0.5748 0.5788 0.5817 0.6177 0.6339 0.6466 0.6483 0.6578 0.6799 0.7574 0.7771 0.7812 0.8018 0.8100 0.8155 0.8215 0.8552 0.9224 0.9264 0.9276 0.9715 0.9753 0.9792 0.9854 0.9925 1.0122 1.0159 1.0286 1.0348 1.0407 1.0688 1.0808 1.0898 1.1059 1.1752 1.1768 1.1922 1.1978 1.2014 1.2176 1.2470 1.2485 1.2545 1.2612 1.2718 1.3421 1.3458 1.3481 1.3735 1.3870 1.3929 1.4086 1.4174 1.4467 1.4601 1.4886 1.5297 1.5434 1.5473 1.5533 1.5651 1.5895 1.6311 1.6440 1.6475 1.6648 1.6705 1.6834 1.7080 1.7136 1.7409 1.7634 1.7931 1.7959 1.8268 1.8376 1.8387 1.8481 1.8743 1.8971 1.8990 1.9089 1.9387 1.9407 1.9645 1.9660 1.9854 2.0069 2.0122 2.0280 2.0314 2.0353 2.0432 2.0473 2.0505 2.0600 2.0886 2.1326 2.1357 2.1806 2.1829 2.1899 2.1939 2.2053 2.2268 2.2322 2.2374 2.2427 2.2550 2.2594 2.2640 2.2753 2.2819 2.2937 2.3140 2.3459 2.3528 2.3629 2.3853 2.3998 2.4094 2.4112 2.4197 2.4227 2.4314 2.4394 2.4653 2.4687 2.5018 2.5064 2.5105 2.5263 2.5793 2.6270 2.6503 2.6556 2.6973 2.7514 2.7554 2.7678 2.7791 2.7849 2.8812 2.8935 2.8964 2.9511 2.9898 3.1178 3.2876 3.6445 3.7094 3.8026 3.9661 3.9779 4.0008 4.2002 4.4333 4.8119 4.9080 5.0709 5.1948 5.2791 5.2918 5.3747 5.4380 5.5457 5.7393 5.9093 6.1587 6.3229 6.4611 6.7255 6.8597 6.8946 7.0074 7.0490 7.1241 7.3537 7.4105 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5497 -13.4654 -7.3352 -6.8840 -6.0647 -5.9357 -5.1136 -5.0464 -5.0422 -4.2024 -4.1950 -4.1467 -3.8264 -3.4487 -3.1024 -3.0446 -2.6780 -2.5171 -2.3653 -2.2795 -2.2597 -1.8778 -1.8647 -1.8614 -1.8538 -1.8355 -1.7975 -1.7824 -1.7744 -1.7491 -1.7351 -1.6969 -1.6554 -1.6258 -1.3754 -1.3737 -1.3643 -1.3527 -1.3352 -1.3311 -1.2515 -1.2484 -1.2085 -1.1834 -1.1776 -1.1632 -1.1530 -1.1325 -1.1182 -1.1134 -1.1046 -1.0719 -1.0010 -0.9991 -0.9751 -0.9550 -0.9349 -0.9223 -0.9149 -0.8453 -0.7970 -0.7957 -0.7899 -0.7485 -0.7450 -0.7106 -0.6610 -0.6087 -0.6005 -0.5499 -0.4845 -0.4811 -0.4584 -0.4371 -0.4318 -0.3904 -0.3885 -0.3795 -0.3320 -0.3087 -0.2792 -0.2377 -0.2355 -0.2266 -0.1788 -0.1658 -0.0870 -0.0843 -0.0307 -0.0281 0.0033 0.0051 0.0539 0.0543 0.1327 0.1702 0.1978 0.2022 0.2111 0.2233 0.2380 0.2426 0.2616 0.2636 0.2877 0.3418 0.3552 0.3570 0.3605 0.3777 0.3819 0.3857 0.3880 0.3961 0.4377 0.4453 0.4945 0.5721 0.5836 0.5869 0.6079 0.6116 0.6397 0.6506 0.6550 0.6693 0.6721 0.6732 0.6991 0.7048 0.7599 0.7648 0.7861 0.7974 0.8042 0.8153 0.8234 0.8246 0.8282 0.8521 0.8617 0.9247 0.9492 0.9566 0.9618 0.9693 0.9792 0.9880 0.9967 1.0000 1.0069 1.0351 1.0397 1.0546 1.0876 1.0926 1.0953 1.1189 1.2074 1.2175 1.2510 1.2538 1.2750 1.2804 1.2938 1.2995 1.3020 1.3086 1.3221 1.3465 1.3479 1.4030 1.4063 1.4234 1.4249 1.4357 1.4622 1.4917 1.4958 1.4970 1.5012 1.5574 1.5639 1.5653 1.5695 1.5859 1.5929 1.6639 1.7049 1.7056 1.7114 1.7130 1.7286 1.7521 1.7568 1.7606 1.7728 1.7794 1.7842 1.8045 1.8070 1.8499 1.8764 1.8924 1.8963 1.9303 1.9325 1.9395 1.9700 1.9889 1.9942 1.9956 2.0036 2.0075 2.0294 2.0344 2.0419 2.0530 2.0738 2.0771 2.1000 2.1374 2.1404 2.1583 2.2127 2.2254 2.2429 2.2692 2.2909 2.3156 2.3210 2.3303 2.3405 2.3461 2.3546 2.3704 2.3726 2.3732 2.3770 2.3879 2.4105 2.4572 2.4626 2.4690 2.4787 2.4891 2.4966 2.4996 2.5079 2.5154 2.5175 2.5315 2.5384 2.5512 2.5552 2.5770 2.5822 2.6248 2.6339 2.6497 2.8613 2.8773 2.9904 2.9909 3.0101 3.2922 3.5589 3.5832 4.0107 4.0186 4.0646 4.2012 4.2761 4.2932 4.4522 4.4985 4.5153 4.5231 4.5295 4.6889 4.7008 4.7414 5.4788 5.5631 5.6914 5.7341 5.7542 5.7610 5.8518 6.1246 6.1892 6.1935 6.2595 6.5766 6.6370 6.6733 6.7498 6.8191 6.9837 7.0075 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5498 -13.4655 -7.3328 -6.8878 -6.3917 -5.9609 -5.4327 -5.3621 -4.4773 -4.1120 -3.5978 -3.5966 -3.2660 -2.9398 -2.9007 -2.8904 -2.8890 -2.7275 -2.5712 -2.4976 -2.4951 -2.4282 -2.1046 -2.0995 -2.0757 -2.0567 -2.0305 -1.9285 -1.8875 -1.8420 -1.8272 -1.8170 -1.6806 -1.6599 -1.5042 -1.3915 -1.3829 -1.3776 -1.3677 -1.3511 -1.2671 -1.2319 -1.2303 -1.2264 -1.2096 -1.2018 -1.1536 -1.0337 -1.0215 -0.9733 -0.9645 -0.9511 -0.9323 -0.9293 -0.9248 -0.9185 -0.9130 -0.8625 -0.8577 -0.8410 -0.8273 -0.8226 -0.7569 -0.6533 -0.6300 -0.5467 -0.5295 -0.5096 -0.4988 -0.4891 -0.4766 -0.4371 -0.4353 -0.4136 -0.3962 -0.3889 -0.3834 -0.3790 -0.3486 -0.2771 -0.1661 -0.1454 -0.1436 -0.1162 -0.1095 -0.1075 -0.0873 -0.0722 -0.0300 -0.0231 -0.0199 -0.0006 0.0167 0.0176 0.0223 0.0276 0.1140 0.1163 0.1437 0.1697 0.2748 0.2849 0.2985 0.3019 0.3089 0.3123 0.3322 0.3380 0.3605 0.3623 0.3656 0.3688 0.4149 0.4361 0.4570 0.4805 0.4832 0.4839 0.5300 0.5389 0.5713 0.5729 0.5788 0.5826 0.6177 0.6323 0.6468 0.6484 0.6571 0.6774 0.7561 0.7771 0.7810 0.8012 0.8112 0.8192 0.8208 0.8552 0.9230 0.9262 0.9280 0.9583 0.9734 0.9825 0.9846 0.9932 1.0151 1.0179 1.0277 1.0310 1.0424 1.0666 1.0832 1.0965 1.1040 1.1725 1.1835 1.1935 1.1960 1.2023 1.2176 1.2463 1.2473 1.2493 1.2652 1.2718 1.3402 1.3425 1.3520 1.3734 1.3864 1.3929 1.4101 1.4213 1.4465 1.4592 1.4890 1.5294 1.5420 1.5478 1.5555 1.5638 1.5905 1.6264 1.6440 1.6448 1.6628 1.6731 1.6824 1.7081 1.7133 1.7408 1.7645 1.7933 1.7965 1.8188 1.8369 1.8389 1.8484 1.8731 1.8967 1.8984 1.9101 1.9376 1.9411 1.9626 1.9668 1.9816 2.0068 2.0115 2.0278 2.0305 2.0333 2.0418 2.0478 2.0509 2.0648 2.0898 2.1285 2.1419 2.1806 2.1826 2.1905 2.1937 2.2061 2.2257 2.2316 2.2359 2.2443 2.2513 2.2619 2.2675 2.2724 2.2816 2.2938 2.3145 2.3455 2.3527 2.3593 2.3853 2.3996 2.4096 2.4112 2.4196 2.4226 2.4314 2.4392 2.4653 2.4706 2.5020 2.5069 2.5120 2.5263 2.5779 2.6264 2.6508 2.6572 2.6974 2.7503 2.7566 2.7682 2.7804 2.7827 2.8755 2.8931 2.8989 2.9478 2.9960 3.1123 3.2900 3.6564 3.6945 3.8020 3.9429 3.9727 3.9996 4.1892 4.4330 4.8307 4.8889 5.0616 5.1952 5.2746 5.2866 5.3008 5.4709 5.5566 5.7297 5.9143 6.1599 6.3070 6.4381 6.7163 6.8585 6.8957 6.9870 7.0753 7.1922 7.3408 7.4024 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5497 -13.4654 -7.3352 -6.8838 -6.0641 -5.9369 -5.1151 -5.0456 -5.0420 -4.2028 -4.1917 -4.1473 -3.8289 -3.4511 -3.0953 -3.0422 -2.6924 -2.5153 -2.3617 -2.2789 -2.2568 -1.8754 -1.8648 -1.8628 -1.8537 -1.8390 -1.7973 -1.7823 -1.7743 -1.7484 -1.7354 -1.6947 -1.6554 -1.6258 -1.3761 -1.3732 -1.3646 -1.3527 -1.3347 -1.3311 -1.2531 -1.2418 -1.2140 -1.1837 -1.1778 -1.1630 -1.1559 -1.1325 -1.1186 -1.1136 -1.1034 -1.0708 -1.0008 -0.9992 -0.9755 -0.9535 -0.9346 -0.9212 -0.9168 -0.8451 -0.7977 -0.7952 -0.7900 -0.7480 -0.7458 -0.7103 -0.6610 -0.6070 -0.6014 -0.5497 -0.4860 -0.4774 -0.4580 -0.4375 -0.4320 -0.3905 -0.3886 -0.3847 -0.3320 -0.3080 -0.2824 -0.2376 -0.2361 -0.2276 -0.1819 -0.1561 -0.0872 -0.0826 -0.0305 -0.0286 0.0034 0.0051 0.0539 0.0543 0.1307 0.1703 0.1979 0.2028 0.2108 0.2234 0.2383 0.2428 0.2612 0.2641 0.2875 0.3414 0.3558 0.3564 0.3603 0.3776 0.3824 0.3861 0.3881 0.3960 0.4376 0.4455 0.4943 0.5720 0.5840 0.5871 0.6081 0.6118 0.6400 0.6503 0.6546 0.6693 0.6721 0.6736 0.7005 0.7039 0.7603 0.7647 0.7858 0.7970 0.8048 0.8146 0.8237 0.8249 0.8286 0.8522 0.8590 0.9216 0.9492 0.9570 0.9628 0.9701 0.9767 0.9891 0.9986 0.9997 1.0068 1.0376 1.0429 1.0526 1.0874 1.0924 1.0957 1.1190 1.2045 1.2193 1.2511 1.2533 1.2737 1.2840 1.2935 1.2993 1.3020 1.3075 1.3233 1.3464 1.3480 1.4010 1.4035 1.4236 1.4253 1.4365 1.4624 1.4926 1.4963 1.4966 1.5003 1.5560 1.5637 1.5659 1.5696 1.5859 1.5911 1.6601 1.7042 1.7082 1.7108 1.7131 1.7257 1.7527 1.7577 1.7607 1.7757 1.7786 1.7845 1.8036 1.8090 1.8506 1.8766 1.8920 1.8972 1.9317 1.9375 1.9387 1.9701 1.9892 1.9928 1.9962 2.0030 2.0065 2.0201 2.0403 2.0429 2.0532 2.0698 2.0784 2.1001 2.1378 2.1404 2.1580 2.2138 2.2260 2.2429 2.2682 2.2911 2.3155 2.3224 2.3305 2.3419 2.3459 2.3544 2.3703 2.3717 2.3737 2.3760 2.3880 2.4106 2.4571 2.4621 2.4693 2.4788 2.4891 2.4968 2.4997 2.5075 2.5155 2.5177 2.5320 2.5384 2.5511 2.5558 2.5749 2.5824 2.6249 2.6339 2.6481 2.8617 2.8809 2.9885 2.9908 3.0093 3.2874 3.5604 3.5816 4.0110 4.0186 4.0685 4.2149 4.2789 4.2931 4.4609 4.5011 4.5061 4.5280 4.5294 4.6802 4.7010 4.7220 5.4802 5.5573 5.7145 5.7382 5.7525 5.7637 5.8791 6.1078 6.1886 6.1943 6.2541 6.5203 6.6362 6.6563 6.7543 6.8525 6.9970 7.0073 the Fermi energy is 2.3043 ev ! total energy = -4875.93771773 Ry Harris-Foulkes estimate = -4875.93771773 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70734.53006148 Ry hartree contribution = 35903.95621776 Ry xc contribution = -2022.10605871 Ry ewald contribution = 31979.06070799 Ry Dispersion Correction = -2.25705442 Ry smearing contrib. (-TS) = -0.06146887 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 58 iterations negative rho (up, down): 6.217E-04 4.918E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000290 0.00034689 0.00786244 atom 2 type 1 force = -0.00039318 -0.00000466 0.00781749 atom 3 type 1 force = -0.00008086 0.00004240 0.00616081 atom 4 type 1 force = 0.00002759 -0.00003294 0.00731550 atom 5 type 1 force = -0.00026404 0.00024000 -0.01389410 atom 6 type 1 force = -0.00010173 0.00012839 -0.01420568 atom 7 type 1 force = 0.00041906 0.00018219 -0.00071410 atom 8 type 1 force = 0.00024258 0.00020971 -0.00069658 atom 9 type 1 force = 0.00121144 -0.00025139 -0.00040269 atom 10 type 1 force = 0.00040670 -0.00146866 0.00022629 atom 11 type 1 force = -0.00056379 0.00097065 0.00044849 atom 12 type 1 force = -0.00114413 0.00006481 0.00056986 atom 13 type 1 force = -0.00001550 -0.00037318 0.00786576 atom 14 type 1 force = 0.00026849 0.00001370 0.00783516 atom 15 type 1 force = -0.00010481 -0.00006346 0.00616937 atom 16 type 1 force = 0.00004156 0.00006396 0.00628307 atom 17 type 1 force = 0.00003261 -0.00000738 -0.01435872 atom 18 type 1 force = 0.00031589 -0.00016167 -0.01382344 atom 19 type 1 force = -0.00066193 0.00012436 0.00024116 atom 20 type 1 force = -0.00056478 -0.00070429 -0.00047146 atom 21 type 1 force = -0.00057664 0.00028196 -0.00012107 atom 22 type 1 force = -0.00054796 0.00001023 -0.00000582 atom 23 type 1 force = 0.00065096 -0.00001631 -0.00190272 atom 24 type 1 force = -0.00000719 0.00014660 -0.00074240 atom 25 type 1 force = 0.00000031 -0.00028379 0.00785208 atom 26 type 1 force = 0.00038679 0.00001283 0.00782299 atom 27 type 1 force = 0.00006116 0.00004876 0.00619848 atom 28 type 1 force = -0.00001442 -0.00003182 0.00622411 atom 29 type 1 force = -0.00004984 -0.00023233 -0.01397687 atom 30 type 1 force = -0.00014892 -0.00009063 -0.01405065 atom 31 type 1 force = -0.00005742 -0.00043315 0.00009838 atom 32 type 1 force = 0.00017818 0.00007893 0.00006123 atom 33 type 1 force = 0.00011181 0.00001223 0.00032282 atom 34 type 1 force = 0.00001460 0.00058583 0.00009568 atom 35 type 1 force = 0.00042045 -0.00028054 -0.00045421 atom 36 type 1 force = 0.00030652 -0.00032052 0.00020480 atom 37 type 1 force = 0.00001246 0.00026108 0.00779867 atom 38 type 1 force = -0.00024905 0.00001795 0.00784744 atom 39 type 1 force = 0.00007298 -0.00006742 0.00615463 atom 40 type 1 force = -0.00004965 0.00005356 0.00627931 atom 41 type 1 force = -0.00009671 -0.00002939 -0.01354283 atom 42 type 1 force = -0.00013694 -0.00000347 -0.01389137 atom 43 type 1 force = 0.00063835 0.00003402 -0.00076894 atom 44 type 1 force = -0.00000079 0.00032076 0.00053973 atom 45 type 1 force = 0.00005683 -0.00000928 0.00005725 atom 46 type 1 force = -0.00023553 0.00010137 0.00051412 atom 47 type 1 force = 0.00017480 0.00048024 -0.00055021 atom 48 type 1 force = -0.00012171 -0.00001078 0.00083112 atom 49 type 2 force = 0.00099379 0.00135425 -0.00069659 atom 50 type 2 force = -0.00198648 0.00030768 0.00249785 atom 51 type 3 force = -0.00144723 -0.00157718 0.00068481 atom 52 type 3 force = 0.00152140 -0.00021661 0.00148311 atom 53 type 3 force = 0.00021582 0.00054959 -0.00336756 atom 54 type 3 force = 0.00084099 -0.00037410 0.00027400 Total force = 0.007456 Total SCF correction = 0.000027 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.217E-04 4.918E-04 total stress (Ry/bohr**3) (kbar) P= -27.90 -0.00024953 -0.00000059 0.00000008 -36.71 -0.09 0.01 -0.00000059 -0.00025102 0.00000050 -0.09 -36.93 0.07 0.00000008 0.00000050 -0.00006850 0.01 0.07 -10.08 number of scf cycles = 88 number of bfgs steps = 87 energy old = -4875.9376233476 Ry energy new = -4875.9377177322 Ry CASE: energy _new < energy _old new trust radius = 0.0513322645 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.763767812 3.517348314 5.210591739 Ni 3.517652360 1.760725500 5.209809754 Ni 3.515896391 3.503364330 6.930330787 Ni 1.775665714 1.764918762 6.928862996 Ni 1.747691585 3.529909865 8.599897293 Ni 3.531202538 1.768261266 8.693623423 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.765119061 7.036049362 5.208310188 Ni 3.520620732 5.277641457 5.207139302 Ni 3.517884257 7.044786320 6.929500385 Ni 1.770676333 5.275106111 6.913821041 Ni 1.735400658 7.021931910 8.590392470 Ni 3.522980282 5.283659527 8.602473858 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.275617496 3.517774367 5.208576225 Ni 7.037043278 1.761253397 5.205923057 Ni 7.038409647 3.512908683 6.910623363 Ni 5.262576591 1.760469108 6.919579854 Ni 5.293330872 3.533668052 8.587978346 Ni 7.028432219 1.758058686 8.589909656 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.274213469 7.035978039 5.209819852 Ni 7.037451817 5.275293770 5.206588946 Ni 7.039680257 7.039021917 6.903992315 Ni 5.272193048 5.272627997 6.907836479 Ni 5.303720140 7.011963048 8.574580327 Ni 7.036139545 5.275952521 8.588946462 N 3.564399842 1.545463367 10.683547251 N 2.353811858 1.945565056 11.387859481 H 4.344986681 2.103782300 11.046993262 H 3.785523695 0.545969271 10.813769611 H 2.230107339 1.336184087 12.207351324 H 1.580542568 1.754710888 10.729901794 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001030 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001031 negative rho (up, down): 6.260E-04 4.951E-04 total cpu time spent up to now is 19492.2 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.24E-08, avg # of iterations = 1.0 negative rho (up, down): 6.438E-04 4.947E-04 total cpu time spent up to now is 19520.2 secs total energy = -4875.93775601 Ry Harris-Foulkes estimate = -4875.93780728 Ry estimated scf accuracy < 0.00040751 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 2.0 negative rho (up, down): 6.450E-04 4.935E-04 total cpu time spent up to now is 19528.0 secs total energy = -4875.93751857 Ry Harris-Foulkes estimate = -4875.93798484 Ry estimated scf accuracy < 0.03445445 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 1.0 negative rho (up, down): 6.493E-04 4.968E-04 total cpu time spent up to now is 19535.1 secs total energy = -4875.93765333 Ry Harris-Foulkes estimate = -4875.93788104 Ry estimated scf accuracy < 0.01789484 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.73 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 1.0 negative rho (up, down): 6.535E-04 5.009E-04 total cpu time spent up to now is 19542.3 secs total energy = -4875.93772500 Ry Harris-Foulkes estimate = -4875.93781270 Ry estimated scf accuracy < 0.00325801 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 1.0 negative rho (up, down): 6.353E-04 4.913E-04 total cpu time spent up to now is 19549.4 secs total energy = -4875.93775263 Ry Harris-Foulkes estimate = -4875.93779562 Ry estimated scf accuracy < 0.00104290 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 2.0 negative rho (up, down): 6.276E-04 4.906E-04 total cpu time spent up to now is 19557.2 secs total energy = -4875.93773677 Ry Harris-Foulkes estimate = -4875.93782243 Ry estimated scf accuracy < 0.00150558 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 2.0 negative rho (up, down): 6.267E-04 4.903E-04 total cpu time spent up to now is 19564.9 secs total energy = -4875.93777612 Ry Harris-Foulkes estimate = -4875.93778907 Ry estimated scf accuracy < 0.00019865 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.247E-04 4.911E-04 total cpu time spent up to now is 19572.0 secs total energy = -4875.93778393 Ry Harris-Foulkes estimate = -4875.93778655 Ry estimated scf accuracy < 0.00005423 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.1 negative rho (up, down): 6.233E-04 4.924E-04 total cpu time spent up to now is 19579.8 secs total energy = -4875.93778239 Ry Harris-Foulkes estimate = -4875.93779277 Ry estimated scf accuracy < 0.00021099 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.8 negative rho (up, down): 6.235E-04 4.911E-04 total cpu time spent up to now is 19587.7 secs total energy = -4875.93778642 Ry Harris-Foulkes estimate = -4875.93778906 Ry estimated scf accuracy < 0.00002275 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.226E-04 4.920E-04 total cpu time spent up to now is 19594.7 secs total energy = -4875.93778769 Ry Harris-Foulkes estimate = -4875.93778899 Ry estimated scf accuracy < 0.00002443 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 2.0 negative rho (up, down): 6.222E-04 4.921E-04 total cpu time spent up to now is 19602.6 secs total energy = -4875.93778816 Ry Harris-Foulkes estimate = -4875.93778916 Ry estimated scf accuracy < 0.00002696 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.919E-04 total cpu time spent up to now is 19609.6 secs total energy = -4875.93778854 Ry Harris-Foulkes estimate = -4875.93778897 Ry estimated scf accuracy < 0.00002377 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.221E-04 4.918E-04 total cpu time spent up to now is 19616.7 secs total energy = -4875.93778842 Ry Harris-Foulkes estimate = -4875.93778922 Ry estimated scf accuracy < 0.00003024 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.918E-04 total cpu time spent up to now is 19623.8 secs total energy = -4875.93778829 Ry Harris-Foulkes estimate = -4875.93778949 Ry estimated scf accuracy < 0.00008096 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.919E-04 total cpu time spent up to now is 19630.9 secs total energy = -4875.93778874 Ry Harris-Foulkes estimate = -4875.93778905 Ry estimated scf accuracy < 0.00000570 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.919E-04 total cpu time spent up to now is 19638.1 secs total energy = -4875.93778885 Ry Harris-Foulkes estimate = -4875.93778897 Ry estimated scf accuracy < 0.00000311 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19645.2 secs total energy = -4875.93778889 Ry Harris-Foulkes estimate = -4875.93778898 Ry estimated scf accuracy < 0.00000229 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.920E-04 total cpu time spent up to now is 19652.2 secs total energy = -4875.93778892 Ry Harris-Foulkes estimate = -4875.93778897 Ry estimated scf accuracy < 0.00000076 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 negative rho (up, down): 6.216E-04 4.920E-04 total cpu time spent up to now is 19660.2 secs total energy = -4875.93778893 Ry Harris-Foulkes estimate = -4875.93778896 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.41E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19667.3 secs total energy = -4875.93778893 Ry Harris-Foulkes estimate = -4875.93778896 Ry estimated scf accuracy < 0.00000056 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.41E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19674.5 secs total energy = -4875.93778893 Ry Harris-Foulkes estimate = -4875.93778896 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19681.7 secs total energy = -4875.93778892 Ry Harris-Foulkes estimate = -4875.93778898 Ry estimated scf accuracy < 0.00000326 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19688.8 secs total energy = -4875.93778894 Ry Harris-Foulkes estimate = -4875.93778896 Ry estimated scf accuracy < 0.00000164 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19696.0 secs total energy = -4875.93778894 Ry Harris-Foulkes estimate = -4875.93778896 Ry estimated scf accuracy < 0.00000147 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19703.2 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19710.3 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19717.4 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778896 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19724.5 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.919E-04 total cpu time spent up to now is 19731.6 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19738.7 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19745.9 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19753.0 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19760.2 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19767.3 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19774.5 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19781.7 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19788.7 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19795.8 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.58E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19802.9 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.57E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19809.9 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 7.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19817.0 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19824.2 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 9.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19831.1 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19838.2 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19845.2 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.73E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19852.3 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.45E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19859.4 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 3.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.18E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19866.5 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19873.6 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19880.7 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19887.8 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 6.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19894.9 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 8.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19902.0 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 7.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19909.0 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 5.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19916.1 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19923.3 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 4.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19930.4 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 3.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19937.5 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 3.5E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19944.5 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 9.2E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19951.6 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19958.7 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 1.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19965.7 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19972.9 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.918E-04 total cpu time spent up to now is 19980.0 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.918E-04 total cpu time spent up to now is 19987.2 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 6.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 19994.3 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 1.2E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.918E-04 total cpu time spent up to now is 20001.4 secs total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 1.2E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.918E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7317 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6626 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6661 constr: 0.0000 atom: 5 charge: 7.6872 magn: 0.6273 constr: 0.0000 atom: 6 charge: 7.6872 magn: 0.6319 constr: 0.0000 atom: 7 charge: 7.6936 magn: 0.6209 constr: 0.0000 atom: 8 charge: 7.6934 magn: 0.6325 constr: 0.0000 atom: 9 charge: 7.6880 magn: 0.6445 constr: 0.0000 atom: 10 charge: 7.6878 magn: 0.6470 constr: 0.0000 atom: 11 charge: 7.6794 magn: 0.7174 constr: 0.0000 atom: 12 charge: 7.6617 magn: 0.5887 constr: 0.0000 atom: 13 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6872 magn: 0.6287 constr: 0.0000 atom: 18 charge: 7.6873 magn: 0.6186 constr: 0.0000 atom: 19 charge: 7.6926 magn: 0.6205 constr: 0.0000 atom: 20 charge: 7.6931 magn: 0.6333 constr: 0.0000 atom: 21 charge: 7.6872 magn: 0.6544 constr: 0.0000 atom: 22 charge: 7.6902 magn: 0.6480 constr: 0.0000 atom: 23 charge: 7.6786 magn: 0.7058 constr: 0.0000 atom: 24 charge: 7.6801 magn: 0.7034 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7328 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6625 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6567 constr: 0.0000 atom: 29 charge: 7.6873 magn: 0.6192 constr: 0.0000 atom: 30 charge: 7.6870 magn: 0.6325 constr: 0.0000 atom: 31 charge: 7.6937 magn: 0.6192 constr: 0.0000 atom: 32 charge: 7.6927 magn: 0.6350 constr: 0.0000 atom: 33 charge: 7.6902 magn: 0.6469 constr: 0.0000 atom: 34 charge: 7.6897 magn: 0.6440 constr: 0.0000 atom: 35 charge: 7.6823 magn: 0.7104 constr: 0.0000 atom: 36 charge: 7.6766 magn: 0.6888 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7337 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7325 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6618 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6543 constr: 0.0000 atom: 41 charge: 7.6871 magn: 0.6206 constr: 0.0000 atom: 42 charge: 7.6873 magn: 0.6205 constr: 0.0000 atom: 43 charge: 7.6934 magn: 0.6185 constr: 0.0000 atom: 44 charge: 7.6926 magn: 0.6337 constr: 0.0000 atom: 45 charge: 7.6905 magn: 0.6470 constr: 0.0000 atom: 46 charge: 7.6917 magn: 0.6465 constr: 0.0000 atom: 47 charge: 7.6756 magn: 0.7042 constr: 0.0000 atom: 48 charge: 7.6773 magn: 0.7182 constr: 0.0000 atom: 49 charge: 0.8602 magn: 0.0038 constr: 0.0000 atom: 50 charge: 0.3094 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.2175 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.5923 magn: 0.0009 constr: 0.0000 atom: 53 charge: 0.0782 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.1914 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 20008.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5499 -13.4724 -7.3277 -6.8919 -6.6862 -5.9965 -5.6951 -4.3853 -3.8664 -3.8578 -3.8563 -3.8512 -3.1729 -3.1011 -3.0985 -3.0929 -3.0008 -2.7194 -2.6038 -2.5964 -2.5919 -2.5907 -2.4167 -2.3865 -2.3839 -2.3318 -2.3312 -2.3184 -2.2781 -2.2778 -2.1912 -2.1901 -2.1885 -2.1123 -1.9381 -1.9274 -1.9238 -1.8876 -1.8875 -1.7145 -1.6521 -1.6519 -1.6504 -1.5869 -1.5378 -1.5370 -1.5346 -1.5165 -1.5155 -1.5001 -1.3956 -1.3927 -1.3868 -1.3836 -1.3699 -1.3592 -1.1900 -1.0980 -1.0968 -1.0960 -1.0927 -1.0908 -1.0902 -1.0849 -1.0823 -0.9531 -0.9496 -0.9492 -0.9452 -0.9445 -0.9428 -0.9319 -0.9311 -0.9267 -0.9180 -0.8699 -0.8663 -0.8648 -0.8613 -0.8420 -0.8400 -0.8388 -0.8169 -0.7425 -0.7424 -0.7412 -0.7385 -0.6652 -0.6005 -0.5684 -0.5656 -0.5635 -0.5394 -0.5100 -0.5079 -0.5055 -0.4813 -0.3764 -0.3741 -0.3715 -0.3669 -0.3361 -0.3163 -0.3139 -0.3007 -0.2867 -0.2270 -0.2192 -0.2150 -0.2135 -0.2098 -0.2037 -0.2018 -0.2006 -0.1465 -0.1439 -0.1435 -0.1352 -0.1018 -0.0959 -0.0955 -0.0856 -0.0834 0.0041 0.0096 0.0175 0.0182 0.0246 0.0304 0.0490 0.0655 0.1657 0.1673 0.1708 0.1905 0.2063 0.2068 0.3602 0.3639 0.3746 0.3872 0.4098 0.4537 0.4688 0.4694 0.4695 0.4697 0.4786 0.4854 0.5277 0.5288 0.5327 0.5426 0.5550 0.5608 0.5617 0.5768 0.5797 0.6401 0.6413 0.6609 0.6880 0.6906 0.6945 0.7268 0.7454 0.7466 0.7475 0.7591 0.7779 0.7834 0.7842 0.7855 0.7919 0.8167 0.8195 0.8492 0.8509 0.8617 0.8778 0.8783 0.8789 0.8870 0.8896 0.9419 0.9595 0.9602 0.9629 0.9827 0.9881 0.9901 0.9982 1.0140 1.0405 1.0427 1.0439 1.0504 1.1043 1.1404 1.1523 1.1605 1.1920 1.1970 1.2135 1.2144 1.2188 1.2191 1.2214 1.2231 1.2252 1.2306 1.3222 1.3736 1.3787 1.3865 1.3952 1.4117 1.4149 1.4162 1.4435 1.4788 1.4904 1.5269 1.5290 1.5563 1.5635 1.5637 1.5656 1.5759 1.5801 1.5808 1.6184 1.6195 1.6386 1.6493 1.6517 1.7099 1.7136 1.7176 1.7292 1.7315 1.7346 1.7401 1.7437 1.7473 1.7480 1.7670 1.8406 1.8426 1.8457 1.8472 1.8575 1.8587 1.8639 1.8659 1.8884 1.8889 1.9497 2.1247 2.1273 2.4610 2.4686 2.4720 2.5140 2.5188 2.5235 2.5362 2.6373 3.0913 3.1039 3.1052 3.1177 3.2000 3.2486 3.2618 3.2789 3.2820 3.5906 3.6007 3.6084 3.8214 4.2825 5.1294 5.1399 5.1629 5.1872 5.2242 5.2756 5.5058 6.1110 6.3999 6.5591 6.7011 6.7171 6.7311 6.8291 6.8569 6.8571 6.9095 7.0456 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5499 -13.4723 -7.3303 -6.8804 -6.3447 -5.9695 -5.3864 -5.3156 -4.4399 -4.0822 -3.6103 -3.6047 -3.2597 -3.0327 -2.9825 -2.9725 -2.9619 -2.8052 -2.7173 -2.7084 -2.6643 -2.6153 -2.4250 -2.4082 -2.3680 -2.2848 -2.2516 -2.2092 -2.2007 -2.0933 -2.0756 -2.0679 -2.0525 -2.0130 -1.8722 -1.8238 -1.8074 -1.7838 -1.7736 -1.7444 -1.7289 -1.7220 -1.7113 -1.6201 -1.5884 -1.5266 -1.4962 -1.4920 -1.4891 -1.4833 -1.4740 -1.4541 -1.4339 -1.3907 -1.3878 -1.3740 -1.3453 -1.3355 -1.3086 -1.2960 -1.2928 -1.2795 -1.2261 -1.2147 -1.2022 -1.1247 -1.0426 -1.0375 -0.9680 -0.9621 -0.9239 -0.9178 -0.9139 -0.9104 -0.9033 -0.8989 -0.8968 -0.8861 -0.8419 -0.7346 -0.7264 -0.6874 -0.6826 -0.6556 -0.6325 -0.6212 -0.6099 -0.5650 -0.5461 -0.5309 -0.5120 -0.5111 -0.5087 -0.4929 -0.4833 -0.4634 -0.4538 -0.4443 -0.3997 -0.3710 -0.3650 -0.2968 -0.2585 -0.2570 -0.2355 -0.2333 -0.2283 -0.2210 -0.2037 -0.2031 -0.2000 -0.1878 -0.1520 -0.1361 -0.1124 -0.0918 -0.0857 -0.0613 -0.0582 -0.0266 -0.0218 -0.0048 0.0008 0.0050 0.0067 0.0125 0.0465 0.0594 0.1092 0.1191 0.1309 0.1337 0.1423 0.1533 0.1645 0.1666 0.1934 0.1971 0.2122 0.3065 0.3141 0.3350 0.3408 0.3576 0.3615 0.3698 0.3754 0.3795 0.3810 0.4046 0.4129 0.4177 0.4470 0.4489 0.5126 0.5713 0.5733 0.5904 0.6008 0.6063 0.6185 0.6209 0.6295 0.6306 0.6350 0.6426 0.6575 0.6796 0.7621 0.7731 0.7801 0.7816 0.8222 0.8282 0.8361 0.8416 0.8985 0.9036 0.9046 0.9202 0.9349 0.9527 0.9800 0.9983 1.0016 1.0259 1.0290 1.0383 1.0881 1.1032 1.1253 1.1303 1.1351 1.1482 1.1606 1.1621 1.1722 1.1856 1.1921 1.2006 1.2150 1.2305 1.2537 1.2606 1.2631 1.2704 1.2753 1.2836 1.2972 1.3532 1.3607 1.3727 1.3773 1.3857 1.3895 1.3929 1.3995 1.4286 1.4458 1.4477 1.4766 1.4784 1.4829 1.4862 1.5237 1.5471 1.5501 1.5557 1.5570 1.5628 1.5766 1.5812 1.5849 1.5957 1.6038 1.6081 1.6219 1.6389 1.6432 1.6612 1.6632 1.6695 1.6729 1.6764 1.6808 1.7028 1.7056 1.7409 1.7453 1.7498 1.7515 1.7620 1.7831 1.8441 1.8611 1.8676 1.8998 1.9034 1.9632 2.1400 2.1451 2.1859 2.1932 2.3436 2.3454 2.3872 2.4241 2.4297 2.6152 2.8209 3.3713 3.4259 3.5775 3.6084 3.6309 3.7288 3.9247 4.0642 4.5963 4.6769 4.9418 4.9497 4.9667 5.0072 5.1908 5.2351 5.3716 5.5857 5.7379 6.0419 6.2720 6.4530 6.5316 6.7589 6.8524 6.9011 6.9638 7.0381 7.1869 7.2239 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5498 -13.4733 -7.3297 -6.8799 -6.0274 -5.9199 -5.0743 -5.0084 -5.0054 -4.1868 -4.1794 -4.1372 -3.8153 -3.5010 -3.1553 -3.0957 -2.8242 -2.6650 -2.5020 -2.4502 -2.4308 -2.2062 -2.1837 -2.1813 -2.1745 -2.1267 -2.0967 -2.0691 -2.0432 -2.0366 -2.0106 -1.9938 -1.9590 -1.9211 -1.7880 -1.7836 -1.7628 -1.7565 -1.7203 -1.7192 -1.7030 -1.6432 -1.6327 -1.6283 -1.6144 -1.6102 -1.5924 -1.5787 -1.5485 -1.5463 -1.5312 -1.5180 -1.4854 -1.4818 -1.4785 -1.4733 -1.4332 -1.4080 -1.4002 -1.3793 -1.3247 -1.3223 -1.1892 -1.1849 -1.1621 -1.1541 -1.1295 -1.0672 -1.0601 -1.0245 -1.0096 -1.0044 -0.9551 -0.9412 -0.9369 -0.9087 -0.8749 -0.8679 -0.7421 -0.7209 -0.7171 -0.7138 -0.7121 -0.7089 -0.6930 -0.6375 -0.6307 -0.6161 -0.6132 -0.6084 -0.5494 -0.5245 -0.5239 -0.5101 -0.4136 -0.3941 -0.3926 -0.3360 -0.3147 -0.3089 -0.2931 -0.2615 -0.2560 -0.2454 -0.2249 -0.2212 -0.2133 -0.1989 -0.1827 -0.1582 -0.1558 -0.1520 -0.1477 -0.1463 -0.0615 -0.0564 -0.0534 -0.0371 -0.0202 -0.0060 -0.0015 0.0018 0.0099 0.0215 0.0278 0.0522 0.0545 0.0577 0.0744 0.0880 0.1177 0.1244 0.1273 0.1412 0.1542 0.1711 0.1811 0.1853 0.1978 0.2096 0.2651 0.3088 0.3133 0.3208 0.3378 0.3555 0.3575 0.3910 0.4073 0.4155 0.4252 0.4264 0.4267 0.4315 0.4347 0.4586 0.4651 0.5205 0.5684 0.5809 0.6244 0.6303 0.6338 0.6492 0.6517 0.6666 0.6698 0.6735 0.6814 0.6851 0.6880 0.7281 0.7539 0.7736 0.7878 0.7978 0.8380 0.8483 0.8514 0.8530 0.8620 0.9322 0.9379 0.9475 0.9519 0.9580 0.9910 1.0205 1.0258 1.0324 1.0700 1.0796 1.0817 1.0847 1.0948 1.0966 1.1018 1.1047 1.1309 1.1461 1.1499 1.1924 1.1999 1.2556 1.2560 1.2672 1.2708 1.2734 1.2807 1.3086 1.3235 1.3303 1.3317 1.3351 1.3491 1.3628 1.3726 1.3829 1.3951 1.4003 1.4379 1.4646 1.4891 1.5002 1.5154 1.5183 1.5646 1.5855 1.5879 1.6042 1.6144 1.6230 1.6256 1.6278 1.6465 1.6538 1.6553 1.6607 1.6661 1.6753 1.6871 1.7140 1.7238 1.7289 1.7355 1.7414 1.7446 1.7455 1.7546 1.7618 1.7641 1.7676 1.7739 1.7783 1.7812 1.8105 1.8461 1.8558 1.8575 1.9265 2.3380 2.4156 2.4495 2.4525 2.5822 2.9166 3.1158 3.1400 3.5582 3.5594 3.7699 3.8785 3.8984 3.9171 4.1463 4.1819 4.2462 4.2806 4.2933 4.4294 4.4330 4.5224 5.3591 5.4230 5.4886 5.5036 5.5172 5.5628 5.6574 5.9184 5.9227 6.0434 6.1619 6.4122 6.4361 6.5518 6.7032 6.7617 6.8039 6.8243 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5499 -13.4734 -7.3274 -6.8833 -6.3433 -5.9536 -5.3892 -5.3187 -4.4454 -4.0864 -3.6070 -3.6046 -3.2751 -3.0144 -2.9830 -2.9704 -2.9611 -2.8135 -2.7165 -2.7082 -2.6674 -2.6017 -2.4249 -2.4090 -2.3644 -2.2845 -2.2585 -2.2113 -2.2032 -2.0939 -2.0757 -2.0678 -2.0530 -2.0066 -1.8689 -1.8243 -1.8072 -1.7838 -1.7737 -1.7444 -1.7336 -1.7230 -1.7125 -1.6190 -1.5914 -1.5281 -1.4966 -1.4921 -1.4891 -1.4835 -1.4716 -1.4542 -1.4337 -1.3904 -1.3876 -1.3761 -1.3453 -1.3350 -1.3088 -1.2966 -1.2924 -1.2802 -1.2275 -1.2144 -1.2029 -1.1247 -1.0427 -1.0366 -0.9686 -0.9633 -0.9245 -0.9179 -0.9137 -0.9109 -0.9017 -0.8987 -0.8967 -0.8864 -0.8418 -0.7351 -0.7281 -0.6872 -0.6821 -0.6557 -0.6325 -0.6199 -0.6100 -0.5615 -0.5437 -0.5339 -0.5116 -0.5109 -0.5063 -0.4917 -0.4814 -0.4720 -0.4541 -0.4447 -0.3990 -0.3689 -0.3645 -0.2957 -0.2596 -0.2570 -0.2362 -0.2323 -0.2309 -0.2217 -0.2038 -0.2032 -0.1982 -0.1904 -0.1479 -0.1378 -0.1108 -0.0916 -0.0836 -0.0603 -0.0581 -0.0264 -0.0221 -0.0043 0.0019 0.0043 0.0074 0.0101 0.0487 0.0544 0.1066 0.1190 0.1304 0.1322 0.1456 0.1542 0.1640 0.1670 0.1932 0.1994 0.2125 0.3055 0.3135 0.3348 0.3385 0.3567 0.3611 0.3693 0.3726 0.3798 0.3818 0.4028 0.4144 0.4158 0.4485 0.4530 0.5101 0.5700 0.5845 0.5899 0.6007 0.6040 0.6190 0.6237 0.6295 0.6321 0.6344 0.6404 0.6571 0.6764 0.7608 0.7734 0.7786 0.7813 0.8205 0.8258 0.8330 0.8517 0.8982 0.9035 0.9084 0.9202 0.9353 0.9517 0.9798 1.0002 1.0039 1.0197 1.0326 1.0384 1.0866 1.1031 1.1236 1.1300 1.1353 1.1473 1.1612 1.1653 1.1735 1.1845 1.1927 1.2004 1.2065 1.2305 1.2526 1.2608 1.2630 1.2689 1.2753 1.2832 1.2973 1.3517 1.3599 1.3698 1.3772 1.3857 1.3900 1.3926 1.3990 1.4263 1.4480 1.4533 1.4769 1.4783 1.4833 1.4855 1.5229 1.5478 1.5501 1.5554 1.5574 1.5634 1.5765 1.5794 1.5863 1.5962 1.6039 1.6092 1.6196 1.6370 1.6442 1.6598 1.6623 1.6682 1.6726 1.6761 1.6808 1.7000 1.7056 1.7410 1.7457 1.7498 1.7515 1.7635 1.7853 1.8417 1.8620 1.8687 1.9001 1.9068 1.9635 2.1393 2.1476 2.1865 2.1922 2.3385 2.3514 2.3769 2.4250 2.4346 2.6103 2.8233 3.3857 3.4089 3.5838 3.5904 3.6288 3.7112 3.9153 4.0610 4.6150 4.6585 4.9438 4.9486 4.9604 4.9956 5.1178 5.2582 5.3728 5.5746 5.7630 6.0422 6.2319 6.4394 6.5236 6.7375 6.8904 6.9177 6.9587 7.0445 7.2021 7.2233 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5498 -13.4733 -7.3297 -6.8796 -6.0266 -5.9212 -5.0756 -5.0082 -5.0044 -4.1875 -4.1759 -4.1377 -3.8176 -3.5031 -3.1488 -3.0934 -2.8351 -2.6641 -2.5009 -2.4497 -2.4285 -2.2060 -2.1837 -2.1818 -2.1744 -2.1252 -2.0947 -2.0726 -2.0431 -2.0372 -2.0099 -1.9928 -1.9590 -1.9211 -1.7884 -1.7837 -1.7631 -1.7562 -1.7198 -1.7194 -1.7030 -1.6446 -1.6325 -1.6248 -1.6143 -1.6107 -1.5946 -1.5778 -1.5480 -1.5453 -1.5312 -1.5200 -1.4863 -1.4818 -1.4792 -1.4732 -1.4322 -1.4072 -1.4014 -1.3790 -1.3242 -1.3230 -1.1884 -1.1853 -1.1620 -1.1536 -1.1296 -1.0656 -1.0614 -1.0247 -1.0090 -1.0071 -0.9515 -0.9387 -0.9382 -0.9088 -0.8747 -0.8700 -0.7378 -0.7291 -0.7167 -0.7141 -0.7118 -0.7092 -0.6946 -0.6406 -0.6308 -0.6154 -0.6137 -0.6082 -0.5476 -0.5244 -0.5239 -0.4986 -0.4225 -0.3942 -0.3919 -0.3358 -0.3139 -0.3082 -0.2928 -0.2614 -0.2557 -0.2453 -0.2246 -0.2212 -0.2128 -0.1991 -0.1837 -0.1578 -0.1552 -0.1530 -0.1477 -0.1459 -0.0615 -0.0560 -0.0529 -0.0359 -0.0205 -0.0051 -0.0020 0.0025 0.0099 0.0215 0.0274 0.0526 0.0541 0.0584 0.0741 0.0870 0.1175 0.1242 0.1269 0.1411 0.1513 0.1716 0.1808 0.1855 0.1979 0.2100 0.2651 0.3088 0.3133 0.3211 0.3379 0.3558 0.3562 0.3913 0.4107 0.4147 0.4241 0.4263 0.4268 0.4316 0.4352 0.4589 0.4640 0.5197 0.5662 0.5813 0.6233 0.6305 0.6347 0.6493 0.6537 0.6663 0.6697 0.6743 0.6807 0.6854 0.6888 0.7280 0.7544 0.7727 0.7864 0.7995 0.8383 0.8490 0.8517 0.8527 0.8611 0.9315 0.9391 0.9475 0.9511 0.9579 0.9902 1.0208 1.0266 1.0320 1.0709 1.0769 1.0810 1.0850 1.0928 1.0992 1.1024 1.1048 1.1291 1.1447 1.1501 1.1928 1.1996 1.2558 1.2565 1.2685 1.2720 1.2733 1.2816 1.3093 1.3264 1.3307 1.3329 1.3350 1.3461 1.3630 1.3725 1.3818 1.3922 1.4002 1.4379 1.4636 1.4876 1.5007 1.5171 1.5185 1.5652 1.5860 1.5878 1.6015 1.6140 1.6229 1.6258 1.6280 1.6474 1.6538 1.6550 1.6608 1.6662 1.6750 1.6872 1.7131 1.7240 1.7292 1.7360 1.7417 1.7444 1.7453 1.7547 1.7617 1.7646 1.7677 1.7743 1.7777 1.7822 1.8106 1.8461 1.8551 1.8575 1.9259 2.3386 2.4172 2.4492 2.4529 2.5819 2.9096 3.1174 3.1380 3.5583 3.5598 3.7745 3.8803 3.8983 3.9312 4.1481 4.1756 4.2537 4.2811 4.2990 4.4270 4.4344 4.4912 5.3742 5.4209 5.4860 5.5023 5.5172 5.5494 5.7107 5.9149 5.9213 6.0292 6.1490 6.4122 6.4406 6.4943 6.7037 6.7829 6.8059 6.8578 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5409 -13.4696 -7.3252 -6.8918 -6.7315 -6.0059 -5.7351 -4.4178 -3.8727 -3.8666 -3.8652 -3.8602 -3.1403 -3.0799 -3.0774 -3.0720 -2.9501 -2.6025 -2.2647 -2.2637 -2.2465 -2.2462 -2.1384 -2.0831 -2.0829 -2.0783 -2.0761 -2.0749 -2.0512 -2.0358 -2.0317 -2.0096 -2.0090 -1.9657 -1.5506 -1.5301 -1.4114 -1.3803 -1.3420 -1.3419 -1.3327 -1.3174 -1.3174 -1.2222 -1.2214 -1.2191 -1.1657 -1.0298 -1.0266 -1.0252 -1.0198 -1.0040 -0.9507 -0.9504 -0.9331 -0.8716 -0.7145 -0.7105 -0.7080 -0.7003 -0.5936 -0.5114 -0.5069 -0.5042 -0.5006 -0.4985 -0.4111 -0.4099 -0.4044 -0.3985 -0.3924 -0.3894 -0.3885 -0.3829 -0.3825 -0.3758 -0.3278 -0.3203 -0.3127 -0.2847 -0.2611 -0.2606 -0.2595 -0.2512 -0.1908 -0.1904 -0.1904 -0.1892 -0.0610 -0.0585 -0.0580 -0.0468 -0.0290 -0.0270 -0.0251 -0.0212 -0.0199 0.1447 0.1464 0.1753 0.1755 0.2323 0.2444 0.2476 0.2549 0.3090 0.3174 0.3338 0.3340 0.3588 0.3637 0.3672 0.3688 0.3762 0.4536 0.4602 0.4609 0.4623 0.4770 0.4798 0.5660 0.5787 0.5793 0.5848 0.5862 0.5895 0.5918 0.6474 0.6497 0.6594 0.6751 0.7792 0.7854 0.7914 0.8054 0.8067 0.8095 0.8188 0.8281 0.9169 0.9176 1.0034 1.0646 1.1239 1.1347 1.1427 1.1591 1.1642 1.1684 1.1730 1.1844 1.1851 1.1852 1.1861 1.2237 1.2249 1.2259 1.2482 1.2486 1.2654 1.2666 1.2759 1.3135 1.3452 1.3468 1.3479 1.3511 1.3620 1.3624 1.3874 1.4183 1.4219 1.4362 1.4616 1.4657 1.4702 1.4887 1.4919 1.4925 1.4971 1.5315 1.5460 1.5473 1.5501 1.5910 1.5917 1.5930 1.6010 1.6051 1.6244 1.6301 1.6408 1.6454 1.6758 1.6910 1.6917 1.6924 1.7059 1.7500 1.7566 1.7953 1.8039 1.8150 1.8269 1.8381 1.8946 1.9203 1.9281 1.9477 1.9555 1.9562 1.9571 1.9630 1.9632 1.9703 1.9720 1.9943 2.0372 2.0394 2.0421 2.0943 2.1284 2.1639 2.2407 2.2871 2.2893 2.3124 2.3378 2.3386 2.3406 2.3497 2.3580 2.3609 2.3639 2.3698 2.3747 2.3781 2.3925 2.3933 2.4198 2.4202 2.4717 2.4943 2.4947 2.4960 2.4988 2.5009 2.5130 2.5881 2.6166 2.6226 2.6236 2.6411 2.6429 2.6512 2.6530 2.6546 2.6641 2.7946 2.8224 2.8341 2.8590 2.9352 2.9618 3.0319 3.0437 3.0493 3.0765 3.2859 3.5055 3.5183 3.5229 3.5829 3.7459 3.7488 3.7510 3.7636 4.0217 4.0315 4.0395 4.1816 4.3093 5.1606 5.1742 5.2565 5.4075 5.4517 5.4761 5.7221 6.1035 6.5146 6.5363 6.7859 6.8053 6.8323 6.9307 7.0487 7.0553 7.0554 7.1122 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5409 -13.4696 -7.3279 -6.8753 -6.3933 -5.9729 -5.4315 -5.3595 -4.4733 -4.1083 -3.6022 -3.5974 -3.2518 -2.9631 -2.9012 -2.8919 -2.8913 -2.7189 -2.5788 -2.4988 -2.4964 -2.4394 -2.1059 -2.1005 -2.0769 -2.0562 -2.0217 -1.9289 -1.8909 -1.8425 -1.8308 -1.8223 -1.6817 -1.6604 -1.5081 -1.3924 -1.3827 -1.3764 -1.3699 -1.3486 -1.2680 -1.2325 -1.2301 -1.2272 -1.2132 -1.2030 -1.1539 -1.0353 -1.0218 -0.9739 -0.9657 -0.9528 -0.9330 -0.9307 -0.9258 -0.9197 -0.9149 -0.8640 -0.8597 -0.8416 -0.8310 -0.8218 -0.7566 -0.6547 -0.6306 -0.5522 -0.5328 -0.5091 -0.4978 -0.4896 -0.4756 -0.4399 -0.4354 -0.4120 -0.3990 -0.3903 -0.3851 -0.3767 -0.3510 -0.2790 -0.1677 -0.1465 -0.1447 -0.1183 -0.1105 -0.1086 -0.0879 -0.0738 -0.0308 -0.0249 -0.0212 -0.0013 0.0141 0.0165 0.0234 0.0264 0.1129 0.1153 0.1429 0.1667 0.2734 0.2840 0.2976 0.3005 0.3064 0.3117 0.3331 0.3367 0.3569 0.3638 0.3647 0.3681 0.4096 0.4360 0.4518 0.4787 0.4816 0.4832 0.5300 0.5391 0.5698 0.5739 0.5776 0.5807 0.6166 0.6327 0.6458 0.6472 0.6567 0.6789 0.7564 0.7759 0.7798 0.8006 0.8093 0.8143 0.8205 0.8540 0.9212 0.9248 0.9260 0.9704 0.9743 0.9780 0.9840 0.9916 1.0111 1.0149 1.0274 1.0336 1.0396 1.0670 1.0796 1.0887 1.1044 1.1742 1.1756 1.1909 1.1969 1.2004 1.2168 1.2462 1.2475 1.2533 1.2601 1.2706 1.3409 1.3447 1.3478 1.3727 1.3861 1.3921 1.4074 1.4164 1.4455 1.4589 1.4876 1.5285 1.5424 1.5460 1.5523 1.5641 1.5886 1.6298 1.6428 1.6464 1.6640 1.6692 1.6823 1.7069 1.7127 1.7399 1.7619 1.7917 1.7948 1.8256 1.8364 1.8376 1.8469 1.8733 1.8962 1.8975 1.9080 1.9373 1.9396 1.9632 1.9647 1.9842 2.0059 2.0112 2.0271 2.0303 2.0341 2.0421 2.0462 2.0496 2.0589 2.0873 2.1314 2.1342 2.1794 2.1814 2.1887 2.1926 2.2042 2.2256 2.2310 2.2362 2.2416 2.2537 2.2582 2.2629 2.2741 2.2807 2.2926 2.3130 2.3448 2.3516 2.3617 2.3842 2.3987 2.4083 2.4101 2.4188 2.4217 2.4303 2.4386 2.4645 2.4675 2.5005 2.5054 2.5092 2.5254 2.5784 2.6257 2.6492 2.6547 2.6963 2.7503 2.7543 2.7667 2.7782 2.7837 2.8800 2.8924 2.8953 2.9500 2.9888 3.1167 3.2864 3.6432 3.7084 3.8016 3.9647 3.9770 4.0000 4.1993 4.4326 4.8107 4.9068 5.0704 5.1933 5.2780 5.2909 5.3745 5.4369 5.5453 5.7394 5.9080 6.1578 6.3218 6.4613 6.7249 6.8575 6.8929 7.0084 7.0496 7.1237 7.3525 7.4095 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5407 -13.4706 -7.3273 -6.8745 -6.0640 -5.9318 -5.1153 -5.0469 -5.0434 -4.2037 -4.1968 -4.1475 -3.8273 -3.4503 -3.1040 -3.0457 -2.6823 -2.5197 -2.3675 -2.2804 -2.2611 -1.8788 -1.8655 -1.8625 -1.8546 -1.8367 -1.7990 -1.7831 -1.7754 -1.7504 -1.7367 -1.6983 -1.6562 -1.6268 -1.3766 -1.3746 -1.3657 -1.3540 -1.3361 -1.3321 -1.2534 -1.2502 -1.2100 -1.1852 -1.1788 -1.1642 -1.1539 -1.1336 -1.1192 -1.1148 -1.1061 -1.0734 -1.0020 -1.0002 -0.9762 -0.9561 -0.9361 -0.9234 -0.9158 -0.8468 -0.7977 -0.7966 -0.7909 -0.7499 -0.7464 -0.7116 -0.6619 -0.6101 -0.6021 -0.5523 -0.4858 -0.4825 -0.4591 -0.4379 -0.4329 -0.3918 -0.3894 -0.3810 -0.3328 -0.3103 -0.2803 -0.2384 -0.2365 -0.2272 -0.1806 -0.1671 -0.0881 -0.0853 -0.0323 -0.0296 0.0019 0.0041 0.0530 0.0534 0.1315 0.1688 0.1967 0.2013 0.2099 0.2224 0.2367 0.2418 0.2607 0.2628 0.2868 0.3404 0.3539 0.3560 0.3597 0.3763 0.3808 0.3847 0.3869 0.3954 0.4367 0.4444 0.4939 0.5714 0.5825 0.5859 0.6069 0.6107 0.6385 0.6496 0.6539 0.6679 0.6711 0.6722 0.6974 0.7041 0.7588 0.7639 0.7849 0.7965 0.8031 0.8143 0.8222 0.8234 0.8271 0.8512 0.8599 0.9230 0.9480 0.9552 0.9607 0.9680 0.9783 0.9872 0.9957 0.9990 1.0057 1.0341 1.0385 1.0530 1.0865 1.0914 1.0942 1.1177 1.2058 1.2162 1.2497 1.2529 1.2736 1.2794 1.2924 1.2983 1.3012 1.3076 1.3211 1.3453 1.3468 1.4023 1.4052 1.4220 1.4237 1.4344 1.4614 1.4908 1.4947 1.4961 1.5003 1.5564 1.5628 1.5644 1.5686 1.5853 1.5917 1.6625 1.7035 1.7042 1.7104 1.7119 1.7276 1.7510 1.7559 1.7594 1.7715 1.7783 1.7830 1.8035 1.8059 1.8486 1.8753 1.8911 1.8954 1.9290 1.9315 1.9382 1.9689 1.9877 1.9928 1.9943 2.0026 2.0063 2.0280 2.0334 2.0406 2.0518 2.0726 2.0760 2.0989 2.1361 2.1395 2.1571 2.2115 2.2242 2.2418 2.2680 2.2896 2.3145 2.3198 2.3294 2.3396 2.3451 2.3533 2.3690 2.3714 2.3721 2.3759 2.3870 2.4093 2.4559 2.4614 2.4682 2.4778 2.4880 2.4957 2.4986 2.5068 2.5143 2.5165 2.5304 2.5373 2.5501 2.5542 2.5759 2.5812 2.6237 2.6328 2.6486 2.8602 2.8764 2.9892 2.9898 3.0089 3.2908 3.5576 3.5821 4.0095 4.0175 4.0633 4.2004 4.2751 4.2921 4.4517 4.4974 4.5146 4.5221 4.5286 4.6872 4.6998 4.7404 5.4788 5.5633 5.6909 5.7323 5.7533 5.7594 5.8510 6.1257 6.1878 6.1927 6.2572 6.5754 6.6358 6.6728 6.7504 6.8180 6.9828 7.0068 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5408 -13.4707 -7.3249 -6.8784 -6.3921 -5.9557 -5.4343 -5.3629 -4.4789 -4.1128 -3.5988 -3.5973 -3.2672 -2.9419 -2.9024 -2.8916 -2.8898 -2.7308 -2.5737 -2.4989 -2.4961 -2.4313 -2.1059 -2.1007 -2.0767 -2.0577 -2.0319 -1.9300 -1.8886 -1.8430 -1.8284 -1.8184 -1.6816 -1.6611 -1.5057 -1.3927 -1.3844 -1.3783 -1.3688 -1.3523 -1.2681 -1.2331 -1.2313 -1.2274 -1.2113 -1.2029 -1.1548 -1.0348 -1.0227 -0.9744 -0.9656 -0.9520 -0.9341 -0.9309 -0.9257 -0.9194 -0.9141 -0.8639 -0.8588 -0.8421 -0.8287 -0.8238 -0.7578 -0.6548 -0.6313 -0.5485 -0.5308 -0.5107 -0.5000 -0.4904 -0.4777 -0.4378 -0.4362 -0.4149 -0.3972 -0.3896 -0.3845 -0.3804 -0.3494 -0.2779 -0.1672 -0.1468 -0.1446 -0.1179 -0.1107 -0.1089 -0.0887 -0.0734 -0.0310 -0.0239 -0.0213 -0.0013 0.0156 0.0164 0.0215 0.0269 0.1132 0.1155 0.1422 0.1680 0.2739 0.2840 0.2972 0.3007 0.3075 0.3109 0.3311 0.3369 0.3593 0.3613 0.3643 0.3679 0.4131 0.4346 0.4561 0.4797 0.4822 0.4831 0.5290 0.5378 0.5704 0.5720 0.5777 0.5816 0.6167 0.6310 0.6456 0.6478 0.6561 0.6764 0.7548 0.7758 0.7797 0.8000 0.8100 0.8183 0.8199 0.8541 0.9217 0.9246 0.9265 0.9573 0.9716 0.9815 0.9833 0.9920 1.0139 1.0168 1.0269 1.0297 1.0411 1.0655 1.0819 1.0954 1.1027 1.1715 1.1825 1.1922 1.1950 1.2013 1.2169 1.2450 1.2464 1.2483 1.2642 1.2705 1.3390 1.3411 1.3515 1.3727 1.3855 1.3921 1.4090 1.4204 1.4453 1.4580 1.4882 1.5282 1.5409 1.5467 1.5544 1.5629 1.5892 1.6255 1.6429 1.6436 1.6618 1.6719 1.6812 1.7070 1.7124 1.7397 1.7632 1.7920 1.7951 1.8175 1.8358 1.8378 1.8472 1.8720 1.8955 1.8972 1.9092 1.9362 1.9398 1.9614 1.9653 1.9808 2.0058 2.0106 2.0269 2.0294 2.0320 2.0407 2.0468 2.0499 2.0637 2.0884 2.1270 2.1407 2.1794 2.1815 2.1892 2.1925 2.2050 2.2245 2.2304 2.2348 2.2432 2.2500 2.2607 2.2663 2.2713 2.2805 2.2927 2.3134 2.3445 2.3515 2.3582 2.3843 2.3985 2.4085 2.4102 2.4187 2.4216 2.4304 2.4383 2.4645 2.4693 2.5007 2.5059 2.5107 2.5253 2.5768 2.6254 2.6497 2.6560 2.6964 2.7491 2.7555 2.7671 2.7793 2.7816 2.8744 2.8919 2.8979 2.9466 2.9951 3.1113 3.2887 3.6552 3.6935 3.8011 3.9417 3.9717 3.9983 4.1884 4.4321 4.8297 4.8877 5.0607 5.1936 5.2736 5.2856 5.3000 5.4702 5.5563 5.7299 5.9135 6.1589 6.3065 6.4389 6.7157 6.8553 6.8959 6.9885 7.0745 7.1907 7.3399 7.4015 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5407 -13.4706 -7.3273 -6.8742 -6.0635 -5.9328 -5.1167 -5.0466 -5.0426 -4.2045 -4.1932 -4.1481 -3.8297 -3.4526 -3.0972 -3.0431 -2.6965 -2.5178 -2.3640 -2.2798 -2.2583 -1.8763 -1.8657 -1.8638 -1.8545 -1.8403 -1.7987 -1.7830 -1.7753 -1.7498 -1.7369 -1.6961 -1.6562 -1.6267 -1.3771 -1.3743 -1.3659 -1.3539 -1.3356 -1.3322 -1.2548 -1.2437 -1.2158 -1.1856 -1.1789 -1.1640 -1.1569 -1.1336 -1.1197 -1.1148 -1.1051 -1.0720 -1.0018 -1.0002 -0.9766 -0.9545 -0.9358 -0.9224 -0.9177 -0.8466 -0.7984 -0.7961 -0.7909 -0.7494 -0.7472 -0.7114 -0.6619 -0.6088 -0.6029 -0.5521 -0.4868 -0.4790 -0.4587 -0.4385 -0.4329 -0.3921 -0.3896 -0.3862 -0.3329 -0.3096 -0.2837 -0.2384 -0.2372 -0.2280 -0.1832 -0.1574 -0.0882 -0.0836 -0.0320 -0.0300 0.0021 0.0040 0.0530 0.0534 0.1295 0.1689 0.1969 0.2016 0.2096 0.2225 0.2371 0.2419 0.2605 0.2632 0.2866 0.3399 0.3547 0.3551 0.3595 0.3763 0.3815 0.3849 0.3869 0.3951 0.4366 0.4446 0.4937 0.5713 0.5829 0.5860 0.6070 0.6111 0.6384 0.6495 0.6538 0.6678 0.6711 0.6727 0.6986 0.7032 0.7589 0.7639 0.7846 0.7959 0.8040 0.8134 0.8225 0.8237 0.8274 0.8512 0.8575 0.9205 0.9480 0.9556 0.9617 0.9691 0.9756 0.9882 0.9974 0.9987 1.0057 1.0365 1.0413 1.0514 1.0864 1.0912 1.0945 1.1178 1.2029 1.2179 1.2499 1.2522 1.2719 1.2828 1.2922 1.2980 1.3011 1.3066 1.3229 1.3453 1.3469 1.4002 1.4026 1.4223 1.4241 1.4352 1.4614 1.4915 1.4956 1.4957 1.4993 1.5550 1.5626 1.5649 1.5686 1.5854 1.5900 1.6588 1.7028 1.7069 1.7098 1.7119 1.7247 1.7516 1.7568 1.7594 1.7742 1.7775 1.7831 1.8026 1.8078 1.8493 1.8755 1.8910 1.8960 1.9306 1.9361 1.9375 1.9690 1.9881 1.9915 1.9949 2.0020 2.0052 2.0189 2.0392 2.0417 2.0519 2.0686 2.0773 2.0990 2.1366 2.1395 2.1568 2.2126 2.2247 2.2418 2.2670 2.2898 2.3143 2.3212 2.3295 2.3410 2.3449 2.3533 2.3689 2.3706 2.3726 2.3748 2.3870 2.4094 2.4560 2.4611 2.4684 2.4779 2.4879 2.4959 2.4985 2.5065 2.5143 2.5168 2.5308 2.5373 2.5500 2.5547 2.5739 2.5814 2.6238 2.6328 2.6470 2.8607 2.8798 2.9874 2.9896 3.0082 3.2863 3.5590 3.5804 4.0098 4.0175 4.0676 4.2131 4.2777 4.2920 4.4599 4.5001 4.5053 4.5271 4.5284 4.6800 4.6999 4.7212 5.4804 5.5559 5.7128 5.7369 5.7515 5.7625 5.8778 6.1086 6.1877 6.1935 6.2541 6.5192 6.6349 6.6555 6.7543 6.8521 6.9963 7.0063 the Fermi energy is 2.3032 ev ! total energy = -4875.93778895 Ry Harris-Foulkes estimate = -4875.93778895 Ry estimated scf accuracy < 9.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70732.13391840 Ry hartree contribution = 35902.73878868 Ry xc contribution = -2022.10499295 Ry ewald contribution = 31977.88073284 Ry Dispersion Correction = -2.25695704 Ry smearing contrib. (-TS) = -0.06144207 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 69 iterations negative rho (up, down): 6.218E-04 4.918E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000006 0.00034167 0.00786000 atom 2 type 1 force = -0.00038443 -0.00000797 0.00781715 atom 3 type 1 force = -0.00008102 0.00003688 0.00618291 atom 4 type 1 force = 0.00002975 -0.00003562 0.00732245 atom 5 type 1 force = -0.00016544 0.00016717 -0.01385851 atom 6 type 1 force = -0.00007693 0.00008428 -0.01409572 atom 7 type 1 force = 0.00017092 0.00036352 -0.00120177 atom 8 type 1 force = 0.00024574 -0.00003882 -0.00088570 atom 9 type 1 force = 0.00112100 0.00010227 -0.00004883 atom 10 type 1 force = 0.00034703 -0.00133926 0.00066474 atom 11 type 1 force = -0.00039600 0.00091767 0.00007876 atom 12 type 1 force = -0.00083914 -0.00009472 0.00032411 atom 13 type 1 force = -0.00001853 -0.00037408 0.00785109 atom 14 type 1 force = 0.00027472 0.00001534 0.00783311 atom 15 type 1 force = -0.00010072 -0.00006302 0.00617943 atom 16 type 1 force = 0.00004337 0.00006076 0.00628881 atom 17 type 1 force = 0.00005050 -0.00008893 -0.01415900 atom 18 type 1 force = 0.00026192 -0.00030835 -0.01364722 atom 19 type 1 force = -0.00014497 0.00009038 0.00016280 atom 20 type 1 force = -0.00047374 -0.00048342 -0.00040953 atom 21 type 1 force = -0.00043880 0.00064474 -0.00002485 atom 22 type 1 force = -0.00036923 -0.00020526 -0.00011562 atom 23 type 1 force = 0.00085951 0.00012194 -0.00143228 atom 24 type 1 force = -0.00010936 -0.00024724 -0.00039966 atom 25 type 1 force = 0.00000183 -0.00028705 0.00785471 atom 26 type 1 force = 0.00038543 0.00001201 0.00781564 atom 27 type 1 force = 0.00006651 0.00004290 0.00620952 atom 28 type 1 force = -0.00001265 -0.00003178 0.00624331 atom 29 type 1 force = 0.00009211 -0.00027459 -0.01366904 atom 30 type 1 force = 0.00004927 -0.00014560 -0.01386799 atom 31 type 1 force = -0.00004078 -0.00033256 -0.00008755 atom 32 type 1 force = -0.00012850 0.00008180 -0.00060522 atom 33 type 1 force = -0.00003742 0.00018225 0.00054521 atom 34 type 1 force = -0.00009963 0.00058271 0.00053075 atom 35 type 1 force = 0.00010288 -0.00047543 -0.00020113 atom 36 type 1 force = 0.00019724 0.00006022 0.00017704 atom 37 type 1 force = 0.00001065 0.00026162 0.00779981 atom 38 type 1 force = -0.00025277 0.00001961 0.00784303 atom 39 type 1 force = 0.00007765 -0.00006792 0.00617115 atom 40 type 1 force = -0.00004771 0.00004832 0.00631106 atom 41 type 1 force = -0.00012038 -0.00014866 -0.01337285 atom 42 type 1 force = 0.00004986 -0.00007232 -0.01365619 atom 43 type 1 force = 0.00064774 -0.00010487 -0.00091272 atom 44 type 1 force = -0.00020029 0.00036996 -0.00016684 atom 45 type 1 force = 0.00006904 -0.00014965 -0.00061553 atom 46 type 1 force = -0.00014733 -0.00011282 -0.00010873 atom 47 type 1 force = -0.00039061 0.00076894 -0.00012817 atom 48 type 1 force = 0.00004184 -0.00020560 0.00083122 atom 49 type 2 force = 0.00068381 0.00049554 0.00016586 atom 50 type 2 force = -0.00130826 0.00000311 0.00214155 atom 51 type 3 force = -0.00101969 -0.00102460 0.00036624 atom 52 type 3 force = 0.00041411 0.00090184 0.00111253 atom 53 type 3 force = 0.00032857 0.00029548 -0.00284223 atom 54 type 3 force = 0.00078142 -0.00035279 -0.00017115 Total force = 0.006179 Total SCF correction = 0.000029 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.218E-04 4.918E-04 total stress (Ry/bohr**3) (kbar) P= -27.91 -0.00024965 -0.00000032 -0.00000042 -36.72 -0.05 -0.06 -0.00000032 -0.00025117 0.00000097 -0.05 -36.95 0.14 -0.00000042 0.00000097 -0.00006845 -0.06 0.14 -10.07 number of scf cycles = 89 number of bfgs steps = 88 energy old = -4875.9377177322 Ry energy new = -4875.9377889522 Ry CASE: energy _new < energy _old new trust radius = 0.0549585611 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.765986557 3.516444151 5.210431871 Ni 3.518920604 1.760177623 5.209490992 Ni 3.517902546 3.500742773 6.931293511 Ni 1.778071135 1.762262506 6.929153500 Ni 1.748110726 3.529634661 8.601557772 Ni 3.531924535 1.766315180 8.697587688 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764364362 7.035055572 5.208102287 Ni 3.520991115 5.276102448 5.207026133 Ni 3.518376756 7.043728969 6.929398862 Ni 1.771387835 5.273911251 6.913534535 Ni 1.737046080 7.020085805 8.587998831 Ni 3.524526524 5.282977868 8.600545264 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.276490133 3.517070203 5.209456819 Ni 7.038271862 1.760400691 5.206432946 Ni 7.040924549 3.510905250 6.910260453 Ni 5.263240662 1.759347570 6.920072308 Ni 5.296020413 3.532907258 8.586190106 Ni 7.030323689 1.756384369 8.589591013 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.275266538 7.035712636 5.209441281 Ni 7.038039061 5.274679034 5.207999648 Ni 7.040879575 7.038482316 6.904712978 Ni 5.273333376 5.272405163 6.908515252 Ni 5.306242301 7.010536503 8.574622884 Ni 7.037543471 5.274218768 8.588903536 N 3.563882988 1.534967076 10.686359683 N 2.349079254 1.928707230 11.389224749 H 4.338915123 2.093666165 11.058639644 H 3.790694757 0.537255847 10.818570961 H 2.222721657 1.308968931 12.200238131 H 1.579618493 1.741484289 10.726004627 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001031 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001031 negative rho (up, down): 6.256E-04 4.957E-04 total cpu time spent up to now is 20041.0 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 1.0 negative rho (up, down): 6.456E-04 4.968E-04 total cpu time spent up to now is 20068.9 secs total energy = -4875.93781545 Ry Harris-Foulkes estimate = -4875.93784836 Ry estimated scf accuracy < 0.00035288 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 2.0 negative rho (up, down): 6.452E-04 4.950E-04 total cpu time spent up to now is 20076.8 secs total energy = -4875.93776616 Ry Harris-Foulkes estimate = -4875.93788547 Ry estimated scf accuracy < 0.00198438 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 1.1 negative rho (up, down): 6.488E-04 4.982E-04 total cpu time spent up to now is 20084.2 secs total energy = -4875.93780065 Ry Harris-Foulkes estimate = -4875.93784221 Ry estimated scf accuracy < 0.00114125 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 1.0 negative rho (up, down): 6.423E-04 4.952E-04 total cpu time spent up to now is 20091.5 secs total energy = -4875.93773721 Ry Harris-Foulkes estimate = -4875.93791498 Ry estimated scf accuracy < 0.02002389 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 1.2 negative rho (up, down): 6.327E-04 4.912E-04 total cpu time spent up to now is 20098.7 secs total energy = -4875.93776263 Ry Harris-Foulkes estimate = -4875.93788879 Ry estimated scf accuracy < 0.00357965 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 2.0 negative rho (up, down): 6.269E-04 4.920E-04 total cpu time spent up to now is 20106.7 secs total energy = -4875.93774763 Ry Harris-Foulkes estimate = -4875.93793268 Ry estimated scf accuracy < 0.00771791 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 2.0 negative rho (up, down): 6.258E-04 4.914E-04 total cpu time spent up to now is 20114.4 secs total energy = -4875.93783802 Ry Harris-Foulkes estimate = -4875.93785191 Ry estimated scf accuracy < 0.00024122 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.88E-08, avg # of iterations = 1.0 negative rho (up, down): 6.249E-04 4.912E-04 total cpu time spent up to now is 20121.5 secs total energy = -4875.93784552 Ry Harris-Foulkes estimate = -4875.93784771 Ry estimated scf accuracy < 0.00003442 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 1.4 negative rho (up, down): 6.235E-04 4.923E-04 total cpu time spent up to now is 20129.1 secs total energy = -4875.93784582 Ry Harris-Foulkes estimate = -4875.93785007 Ry estimated scf accuracy < 0.00008984 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 2.0 negative rho (up, down): 6.235E-04 4.912E-04 total cpu time spent up to now is 20136.9 secs total energy = -4875.93784696 Ry Harris-Foulkes estimate = -4875.93784948 Ry estimated scf accuracy < 0.00002702 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.47E-09, avg # of iterations = 1.0 negative rho (up, down): 6.230E-04 4.914E-04 total cpu time spent up to now is 20144.1 secs total energy = -4875.93784808 Ry Harris-Foulkes estimate = -4875.93784930 Ry estimated scf accuracy < 0.00001884 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 2.0 negative rho (up, down): 6.222E-04 4.923E-04 total cpu time spent up to now is 20151.8 secs total energy = -4875.93784838 Ry Harris-Foulkes estimate = -4875.93784964 Ry estimated scf accuracy < 0.00002781 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 1.0 negative rho (up, down): 6.220E-04 4.922E-04 total cpu time spent up to now is 20159.0 secs total energy = -4875.93784903 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 0.00000611 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.920E-04 total cpu time spent up to now is 20166.0 secs total energy = -4875.93784813 Ry Harris-Foulkes estimate = -4875.93785045 Ry estimated scf accuracy < 0.00027082 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.920E-04 total cpu time spent up to now is 20173.0 secs total energy = -4875.93784928 Ry Harris-Foulkes estimate = -4875.93784945 Ry estimated scf accuracy < 0.00000552 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.920E-04 total cpu time spent up to now is 20180.1 secs total energy = -4875.93784926 Ry Harris-Foulkes estimate = -4875.93784949 Ry estimated scf accuracy < 0.00000545 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.919E-04 total cpu time spent up to now is 20187.2 secs total energy = -4875.93784931 Ry Harris-Foulkes estimate = -4875.93784946 Ry estimated scf accuracy < 0.00000506 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.919E-04 total cpu time spent up to now is 20194.4 secs total energy = -4875.93784938 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000111 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.24E-10, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.919E-04 total cpu time spent up to now is 20201.4 secs total energy = -4875.93784939 Ry Harris-Foulkes estimate = -4875.93784944 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.919E-04 total cpu time spent up to now is 20208.5 secs total energy = -4875.93784940 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.91E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.919E-04 total cpu time spent up to now is 20215.6 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.90E-11, avg # of iterations = 1.4 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20223.2 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20230.3 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20237.5 secs total energy = -4875.93784941 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000173 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20244.5 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 20251.6 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20258.7 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20265.9 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20272.8 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.26E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20279.9 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.08E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20287.1 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20294.2 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.06E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20301.3 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20308.5 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20315.7 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.86E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20322.7 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20329.8 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20336.9 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.51E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20344.0 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 5.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20351.2 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784943 Ry estimated scf accuracy < 8.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20358.2 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.13E-12, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20365.4 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 3.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20372.5 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 4.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20379.7 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20386.8 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.85E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20393.9 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20401.0 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 5.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.09E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20408.1 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.53E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20415.2 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20422.3 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.19E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20429.5 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 9.2E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.87E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20436.5 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 5.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20443.6 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20450.8 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20458.0 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20465.1 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 8.1E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20472.3 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 58 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20479.5 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 7.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 59 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20486.7 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 3.0E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 60 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20493.8 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 4.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 61 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20501.0 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 1.9E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 62 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20508.0 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 1.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 63 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20515.1 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 2.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 64 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20522.2 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 9.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 65 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20529.2 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 66 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20536.4 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 1.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 67 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20543.5 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 3.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 68 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20550.5 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 3.1E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 69 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20557.6 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 1.1E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 70 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20564.7 secs total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 71 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7317 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6626 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6660 constr: 0.0000 atom: 5 charge: 7.6873 magn: 0.6272 constr: 0.0000 atom: 6 charge: 7.6872 magn: 0.6318 constr: 0.0000 atom: 7 charge: 7.6935 magn: 0.6208 constr: 0.0000 atom: 8 charge: 7.6934 magn: 0.6323 constr: 0.0000 atom: 9 charge: 7.6877 magn: 0.6443 constr: 0.0000 atom: 10 charge: 7.6878 magn: 0.6469 constr: 0.0000 atom: 11 charge: 7.6794 magn: 0.7173 constr: 0.0000 atom: 12 charge: 7.6620 magn: 0.5885 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7314 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6872 magn: 0.6285 constr: 0.0000 atom: 18 charge: 7.6873 magn: 0.6186 constr: 0.0000 atom: 19 charge: 7.6926 magn: 0.6204 constr: 0.0000 atom: 20 charge: 7.6929 magn: 0.6331 constr: 0.0000 atom: 21 charge: 7.6870 magn: 0.6545 constr: 0.0000 atom: 22 charge: 7.6903 magn: 0.6478 constr: 0.0000 atom: 23 charge: 7.6782 magn: 0.7058 constr: 0.0000 atom: 24 charge: 7.6799 magn: 0.7034 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7328 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7312 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6625 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6566 constr: 0.0000 atom: 29 charge: 7.6872 magn: 0.6192 constr: 0.0000 atom: 30 charge: 7.6870 magn: 0.6324 constr: 0.0000 atom: 31 charge: 7.6936 magn: 0.6193 constr: 0.0000 atom: 32 charge: 7.6927 magn: 0.6350 constr: 0.0000 atom: 33 charge: 7.6899 magn: 0.6466 constr: 0.0000 atom: 34 charge: 7.6896 magn: 0.6440 constr: 0.0000 atom: 35 charge: 7.6823 magn: 0.7110 constr: 0.0000 atom: 36 charge: 7.6768 magn: 0.6887 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7337 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7325 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6618 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6543 constr: 0.0000 atom: 41 charge: 7.6872 magn: 0.6206 constr: 0.0000 atom: 42 charge: 7.6872 magn: 0.6205 constr: 0.0000 atom: 43 charge: 7.6934 magn: 0.6182 constr: 0.0000 atom: 44 charge: 7.6926 magn: 0.6337 constr: 0.0000 atom: 45 charge: 7.6908 magn: 0.6469 constr: 0.0000 atom: 46 charge: 7.6918 magn: 0.6465 constr: 0.0000 atom: 47 charge: 7.6749 magn: 0.7040 constr: 0.0000 atom: 48 charge: 7.6769 magn: 0.7182 constr: 0.0000 atom: 49 charge: 0.8452 magn: 0.0037 constr: 0.0000 atom: 50 charge: 0.2894 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.2096 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.6037 magn: 0.0010 constr: 0.0000 atom: 53 charge: 0.0754 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.1845 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 20571.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5507 -13.4802 -7.3258 -6.8850 -6.6852 -5.9878 -5.6948 -4.3858 -3.8670 -3.8578 -3.8569 -3.8514 -3.1753 -3.1013 -3.0999 -3.0936 -3.0016 -2.7272 -2.6040 -2.5970 -2.5924 -2.5909 -2.4172 -2.3869 -2.3846 -2.3324 -2.3318 -2.3189 -2.2786 -2.2783 -2.1915 -2.1911 -2.1891 -2.1136 -1.9390 -1.9279 -1.9242 -1.8879 -1.8878 -1.7155 -1.6532 -1.6524 -1.6519 -1.5877 -1.5379 -1.5376 -1.5349 -1.5172 -1.5161 -1.5007 -1.3958 -1.3941 -1.3870 -1.3847 -1.3697 -1.3597 -1.1908 -1.0982 -1.0980 -1.0960 -1.0925 -1.0916 -1.0910 -1.0852 -1.0829 -0.9538 -0.9505 -0.9500 -0.9457 -0.9448 -0.9431 -0.9321 -0.9316 -0.9268 -0.9186 -0.8701 -0.8676 -0.8655 -0.8614 -0.8423 -0.8416 -0.8399 -0.8170 -0.7429 -0.7429 -0.7417 -0.7389 -0.6656 -0.6043 -0.5693 -0.5665 -0.5644 -0.5404 -0.5107 -0.5085 -0.5058 -0.4829 -0.3768 -0.3746 -0.3715 -0.3676 -0.3380 -0.3170 -0.3141 -0.3011 -0.2874 -0.2281 -0.2202 -0.2156 -0.2140 -0.2106 -0.2043 -0.2024 -0.2017 -0.1470 -0.1443 -0.1439 -0.1348 -0.1027 -0.0961 -0.0956 -0.0857 -0.0836 0.0034 0.0088 0.0173 0.0177 0.0243 0.0302 0.0487 0.0652 0.1650 0.1666 0.1698 0.1900 0.2058 0.2062 0.3596 0.3630 0.3745 0.3861 0.4079 0.4526 0.4683 0.4689 0.4690 0.4692 0.4783 0.4864 0.5275 0.5275 0.5320 0.5425 0.5545 0.5604 0.5612 0.5763 0.5799 0.6395 0.6407 0.6603 0.6878 0.6899 0.6943 0.7258 0.7451 0.7461 0.7470 0.7587 0.7773 0.7832 0.7836 0.7848 0.7903 0.8163 0.8192 0.8488 0.8509 0.8617 0.8769 0.8780 0.8786 0.8865 0.8894 0.9412 0.9593 0.9602 0.9628 0.9825 0.9878 0.9892 0.9977 1.0134 1.0400 1.0421 1.0433 1.0499 1.1048 1.1398 1.1519 1.1597 1.1919 1.1965 1.2129 1.2134 1.2183 1.2184 1.2210 1.2228 1.2250 1.2304 1.3216 1.3730 1.3780 1.3859 1.3946 1.4112 1.4143 1.4160 1.4425 1.4780 1.4899 1.5265 1.5285 1.5559 1.5631 1.5632 1.5649 1.5754 1.5798 1.5807 1.6180 1.6190 1.6383 1.6488 1.6512 1.7094 1.7131 1.7173 1.7289 1.7309 1.7342 1.7395 1.7432 1.7469 1.7476 1.7666 1.8400 1.8419 1.8450 1.8470 1.8572 1.8583 1.8636 1.8655 1.8880 1.8884 1.9491 2.1242 2.1264 2.4606 2.4682 2.4715 2.5131 2.5191 2.5224 2.5362 2.6361 3.0907 3.1034 3.1049 3.1173 3.2010 3.2482 3.2615 3.2784 3.2817 3.5904 3.6004 3.6078 3.8202 4.2827 5.1288 5.1397 5.1630 5.1871 5.2240 5.2750 5.5063 6.1112 6.4001 6.5585 6.7015 6.7162 6.7302 6.8287 6.8565 6.8566 6.9086 7.0450 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5507 -13.4801 -7.3283 -6.8725 -6.3443 -5.9604 -5.3871 -5.3159 -4.4407 -4.0828 -3.6108 -3.6051 -3.2608 -3.0354 -2.9830 -2.9728 -2.9624 -2.8093 -2.7179 -2.7089 -2.6651 -2.6183 -2.4256 -2.4091 -2.3685 -2.2854 -2.2528 -2.2095 -2.2014 -2.0938 -2.0762 -2.0684 -2.0529 -2.0139 -1.8729 -1.8243 -1.8079 -1.7842 -1.7740 -1.7449 -1.7293 -1.7228 -1.7118 -1.6209 -1.5897 -1.5271 -1.4968 -1.4924 -1.4897 -1.4842 -1.4742 -1.4545 -1.4345 -1.3914 -1.3883 -1.3746 -1.3458 -1.3359 -1.3095 -1.2967 -1.2933 -1.2804 -1.2267 -1.2154 -1.2028 -1.1253 -1.0433 -1.0378 -0.9686 -0.9627 -0.9247 -0.9183 -0.9144 -0.9111 -0.9038 -0.8995 -0.8970 -0.8866 -0.8424 -0.7352 -0.7272 -0.6882 -0.6832 -0.6561 -0.6329 -0.6224 -0.6101 -0.5676 -0.5469 -0.5322 -0.5126 -0.5116 -0.5093 -0.4937 -0.4836 -0.4647 -0.4547 -0.4448 -0.4012 -0.3719 -0.3653 -0.2974 -0.2591 -0.2574 -0.2362 -0.2339 -0.2290 -0.2214 -0.2041 -0.2035 -0.2007 -0.1883 -0.1532 -0.1373 -0.1124 -0.0924 -0.0859 -0.0616 -0.0585 -0.0271 -0.0221 -0.0055 0.0004 0.0047 0.0063 0.0121 0.0461 0.0592 0.1086 0.1188 0.1305 0.1331 0.1420 0.1528 0.1640 0.1661 0.1932 0.1969 0.2116 0.3057 0.3133 0.3346 0.3405 0.3572 0.3609 0.3693 0.3754 0.3786 0.3803 0.4041 0.4124 0.4171 0.4465 0.4483 0.5118 0.5711 0.5728 0.5901 0.6000 0.6056 0.6184 0.6201 0.6294 0.6299 0.6345 0.6425 0.6570 0.6791 0.7615 0.7729 0.7797 0.7812 0.8215 0.8279 0.8353 0.8413 0.8981 0.9032 0.9041 0.9197 0.9347 0.9524 0.9792 0.9976 1.0011 1.0254 1.0282 1.0382 1.0876 1.1026 1.1246 1.1298 1.1346 1.1477 1.1601 1.1616 1.1719 1.1851 1.1915 1.2001 1.2146 1.2301 1.2533 1.2600 1.2626 1.2700 1.2748 1.2832 1.2967 1.3527 1.3601 1.3722 1.3768 1.3852 1.3891 1.3924 1.3989 1.4278 1.4454 1.4474 1.4762 1.4778 1.4826 1.4858 1.5232 1.5465 1.5496 1.5552 1.5566 1.5621 1.5760 1.5807 1.5844 1.5952 1.6033 1.6078 1.6214 1.6385 1.6429 1.6607 1.6629 1.6690 1.6725 1.6760 1.6805 1.7023 1.7052 1.7403 1.7449 1.7492 1.7510 1.7616 1.7831 1.8433 1.8608 1.8673 1.8993 1.9029 1.9628 2.1395 2.1447 2.1855 2.1927 2.3431 2.3451 2.3868 2.4239 2.4293 2.6147 2.8202 3.3709 3.4256 3.5770 3.6080 3.6306 3.7280 3.9252 4.0637 4.5958 4.6765 4.9413 4.9493 4.9660 5.0065 5.1913 5.2349 5.3714 5.5854 5.7392 6.0415 6.2697 6.4530 6.5313 6.7569 6.8541 6.9012 6.9631 7.0395 7.1859 7.2236 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5505 -13.4811 -7.3277 -6.8717 -6.0241 -5.9138 -5.0751 -5.0084 -5.0059 -4.1877 -4.1800 -4.1375 -3.8159 -3.5018 -3.1575 -3.0963 -2.8276 -2.6700 -2.5030 -2.4503 -2.4323 -2.2065 -2.1839 -2.1820 -2.1749 -2.1274 -2.0970 -2.0701 -2.0439 -2.0370 -2.0108 -1.9948 -1.9594 -1.9216 -1.7888 -1.7842 -1.7635 -1.7565 -1.7207 -1.7196 -1.7035 -1.6443 -1.6340 -1.6289 -1.6151 -1.6109 -1.5931 -1.5790 -1.5487 -1.5468 -1.5316 -1.5190 -1.4859 -1.4822 -1.4791 -1.4738 -1.4339 -1.4082 -1.4007 -1.3798 -1.3249 -1.3228 -1.1895 -1.1860 -1.1625 -1.1549 -1.1300 -1.0676 -1.0610 -1.0251 -1.0101 -1.0054 -0.9564 -0.9418 -0.9374 -0.9092 -0.8754 -0.8687 -0.7432 -0.7215 -0.7181 -0.7144 -0.7127 -0.7094 -0.6935 -0.6385 -0.6312 -0.6162 -0.6142 -0.6090 -0.5502 -0.5250 -0.5245 -0.5149 -0.4149 -0.3946 -0.3929 -0.3367 -0.3151 -0.3094 -0.2936 -0.2619 -0.2564 -0.2460 -0.2257 -0.2215 -0.2137 -0.1995 -0.1833 -0.1590 -0.1565 -0.1523 -0.1481 -0.1468 -0.0621 -0.0572 -0.0536 -0.0375 -0.0210 -0.0063 -0.0021 0.0015 0.0098 0.0215 0.0273 0.0515 0.0540 0.0572 0.0738 0.0880 0.1172 0.1240 0.1268 0.1408 0.1539 0.1708 0.1805 0.1848 0.1973 0.2097 0.2645 0.3079 0.3128 0.3202 0.3373 0.3549 0.3569 0.3903 0.4070 0.4143 0.4250 0.4259 0.4264 0.4310 0.4344 0.4582 0.4649 0.5197 0.5674 0.5807 0.6239 0.6300 0.6332 0.6488 0.6511 0.6660 0.6693 0.6731 0.6810 0.6847 0.6876 0.7277 0.7533 0.7733 0.7871 0.7978 0.8376 0.8479 0.8512 0.8525 0.8615 0.9316 0.9378 0.9471 0.9513 0.9577 0.9904 1.0199 1.0253 1.0318 1.0695 1.0789 1.0811 1.0842 1.0943 1.0962 1.1013 1.1042 1.1303 1.1456 1.1495 1.1920 1.1993 1.2551 1.2556 1.2668 1.2704 1.2729 1.2800 1.3083 1.3226 1.3297 1.3314 1.3346 1.3486 1.3623 1.3721 1.3824 1.3946 1.3997 1.4375 1.4641 1.4884 1.4999 1.5148 1.5179 1.5641 1.5850 1.5873 1.6037 1.6139 1.6226 1.6254 1.6272 1.6460 1.6534 1.6548 1.6603 1.6656 1.6747 1.6868 1.7133 1.7233 1.7285 1.7352 1.7409 1.7442 1.7451 1.7542 1.7612 1.7636 1.7672 1.7735 1.7780 1.7810 1.8101 1.8457 1.8553 1.8570 1.9257 2.3376 2.4153 2.4490 2.4522 2.5814 2.9160 3.1153 3.1392 3.5577 3.5591 3.7696 3.8778 3.8978 3.9172 4.1458 4.1812 4.2462 4.2800 4.2938 4.4287 4.4325 4.5219 5.3582 5.4231 5.4879 5.5033 5.5173 5.5623 5.6576 5.9178 5.9224 6.0450 6.1605 6.4114 6.4352 6.5502 6.7028 6.7608 6.8039 6.8235 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5506 -13.4812 -7.3255 -6.8753 -6.3430 -5.9443 -5.3900 -5.3190 -4.4461 -4.0870 -3.6073 -3.6050 -3.2764 -3.0164 -2.9837 -2.9710 -2.9616 -2.8178 -2.7171 -2.7086 -2.6681 -2.6050 -2.4254 -2.4098 -2.3651 -2.2851 -2.2597 -2.2115 -2.2039 -2.0944 -2.0763 -2.0683 -2.0535 -2.0077 -1.8697 -1.8248 -1.8076 -1.7842 -1.7740 -1.7448 -1.7343 -1.7235 -1.7130 -1.6199 -1.5926 -1.5286 -1.4971 -1.4926 -1.4899 -1.4843 -1.4720 -1.4546 -1.4342 -1.3911 -1.3880 -1.3766 -1.3458 -1.3354 -1.3098 -1.2972 -1.2931 -1.2809 -1.2281 -1.2150 -1.2035 -1.1253 -1.0433 -1.0370 -0.9693 -0.9638 -0.9253 -0.9184 -0.9144 -0.9115 -0.9021 -0.8991 -0.8971 -0.8868 -0.8423 -0.7358 -0.7291 -0.6879 -0.6826 -0.6562 -0.6329 -0.6208 -0.6103 -0.5642 -0.5449 -0.5351 -0.5122 -0.5113 -0.5070 -0.4930 -0.4818 -0.4735 -0.4550 -0.4450 -0.4003 -0.3698 -0.3649 -0.2963 -0.2600 -0.2574 -0.2369 -0.2330 -0.2316 -0.2220 -0.2043 -0.2037 -0.1987 -0.1909 -0.1492 -0.1389 -0.1108 -0.0921 -0.0837 -0.0606 -0.0584 -0.0271 -0.0221 -0.0050 0.0015 0.0038 0.0070 0.0098 0.0483 0.0542 0.1059 0.1186 0.1300 0.1317 0.1452 0.1537 0.1635 0.1665 0.1928 0.1992 0.2119 0.3046 0.3128 0.3342 0.3382 0.3559 0.3603 0.3693 0.3723 0.3792 0.3812 0.4023 0.4139 0.4151 0.4478 0.4526 0.5095 0.5696 0.5842 0.5895 0.5999 0.6034 0.6186 0.6229 0.6294 0.6314 0.6339 0.6402 0.6565 0.6761 0.7604 0.7731 0.7782 0.7809 0.8200 0.8252 0.8323 0.8512 0.8977 0.9030 0.9081 0.9198 0.9351 0.9513 0.9790 0.9999 1.0031 1.0193 1.0322 1.0382 1.0861 1.1025 1.1229 1.1294 1.1348 1.1467 1.1607 1.1648 1.1732 1.1840 1.1920 1.1999 1.2061 1.2300 1.2522 1.2601 1.2626 1.2685 1.2748 1.2828 1.2968 1.3511 1.3595 1.3694 1.3766 1.3851 1.3895 1.3922 1.3983 1.4255 1.4476 1.4529 1.4764 1.4778 1.4830 1.4851 1.5224 1.5472 1.5497 1.5549 1.5570 1.5626 1.5761 1.5789 1.5857 1.5956 1.6034 1.6088 1.6192 1.6366 1.6438 1.6593 1.6620 1.6677 1.6722 1.6757 1.6805 1.6996 1.7052 1.7405 1.7452 1.7493 1.7510 1.7632 1.7852 1.8411 1.8616 1.8683 1.8996 1.9062 1.9631 2.1388 2.1472 2.1861 2.1917 2.3379 2.3511 2.3766 2.4245 2.4343 2.6099 2.8225 3.3852 3.4087 3.5836 3.5898 3.6285 3.7105 3.9157 4.0602 4.6145 4.6581 4.9433 4.9481 4.9597 4.9949 5.1178 5.2580 5.3724 5.5739 5.7647 6.0418 6.2299 6.4396 6.5233 6.7376 6.8917 6.9176 6.9589 7.0432 7.2018 7.2227 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5505 -13.4811 -7.3278 -6.8715 -6.0233 -5.9150 -5.0764 -5.0091 -5.0042 -4.1883 -4.1766 -4.1380 -3.8182 -3.5039 -3.1509 -3.0941 -2.8388 -2.6686 -2.5018 -2.4502 -2.4300 -2.2064 -2.1839 -2.1823 -2.1748 -2.1258 -2.0952 -2.0733 -2.0437 -2.0373 -2.0106 -1.9938 -1.9594 -1.9216 -1.7889 -1.7842 -1.7637 -1.7564 -1.7202 -1.7199 -1.7035 -1.6456 -1.6339 -1.6263 -1.6145 -1.6112 -1.5952 -1.5788 -1.5484 -1.5459 -1.5316 -1.5204 -1.4869 -1.4822 -1.4797 -1.4737 -1.4328 -1.4079 -1.4017 -1.3795 -1.3248 -1.3230 -1.1893 -1.1858 -1.1623 -1.1544 -1.1301 -1.0670 -1.0615 -1.0254 -1.0107 -1.0070 -0.9525 -0.9393 -0.9389 -0.9092 -0.8760 -0.8700 -0.7388 -0.7304 -0.7178 -0.7149 -0.7119 -0.7098 -0.6951 -0.6415 -0.6315 -0.6160 -0.6141 -0.6087 -0.5481 -0.5249 -0.5244 -0.5034 -0.4237 -0.3947 -0.3922 -0.3365 -0.3146 -0.3085 -0.2933 -0.2622 -0.2557 -0.2458 -0.2252 -0.2216 -0.2132 -0.1997 -0.1843 -0.1587 -0.1559 -0.1533 -0.1480 -0.1463 -0.0620 -0.0565 -0.0533 -0.0362 -0.0211 -0.0055 -0.0028 0.0023 0.0095 0.0217 0.0269 0.0518 0.0537 0.0578 0.0728 0.0873 0.1167 0.1241 0.1263 0.1399 0.1518 0.1712 0.1805 0.1849 0.1974 0.2101 0.2645 0.3082 0.3128 0.3204 0.3374 0.3553 0.3557 0.3903 0.4099 0.4138 0.4235 0.4258 0.4263 0.4311 0.4350 0.4586 0.4638 0.5191 0.5655 0.5810 0.6215 0.6302 0.6336 0.6486 0.6544 0.6657 0.6695 0.6739 0.6804 0.6851 0.6888 0.7280 0.7537 0.7724 0.7859 0.7994 0.8374 0.8486 0.8510 0.8521 0.8615 0.9310 0.9388 0.9473 0.9507 0.9575 0.9896 1.0201 1.0259 1.0315 1.0701 1.0763 1.0806 1.0844 1.0924 1.0987 1.1020 1.1043 1.1289 1.1442 1.1496 1.1924 1.1991 1.2554 1.2561 1.2676 1.2716 1.2731 1.2809 1.3089 1.3258 1.3303 1.3321 1.3344 1.3458 1.3625 1.3721 1.3812 1.3916 1.3997 1.4375 1.4630 1.4872 1.5002 1.5165 1.5181 1.5647 1.5855 1.5873 1.6008 1.6135 1.6225 1.6254 1.6275 1.6469 1.6533 1.6548 1.6603 1.6658 1.6745 1.6868 1.7125 1.7237 1.7288 1.7357 1.7411 1.7440 1.7449 1.7543 1.7611 1.7642 1.7673 1.7740 1.7772 1.7818 1.8101 1.8457 1.8547 1.8570 1.9247 2.3384 2.4165 2.4487 2.4526 2.5812 2.9094 3.1167 3.1375 3.5579 3.5593 3.7746 3.8797 3.8976 3.9303 4.1476 4.1753 4.2537 4.2806 4.2984 4.4270 4.4339 4.4917 5.3743 5.4198 5.4850 5.5015 5.5176 5.5491 5.7100 5.9145 5.9211 6.0301 6.1504 6.4117 6.4396 6.4922 6.7027 6.7822 6.8052 6.8578 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5418 -13.4775 -7.3232 -6.8856 -6.7299 -5.9976 -5.7345 -4.4184 -3.8733 -3.8667 -3.8657 -3.8605 -3.1424 -3.0801 -3.0788 -3.0727 -2.9511 -2.6115 -2.2649 -2.2638 -2.2471 -2.2469 -2.1392 -2.0842 -2.0839 -2.0788 -2.0762 -2.0752 -2.0516 -2.0364 -2.0319 -2.0100 -2.0095 -1.9673 -1.5514 -1.5306 -1.4129 -1.3803 -1.3423 -1.3423 -1.3351 -1.3179 -1.3179 -1.2224 -1.2219 -1.2195 -1.1663 -1.0301 -1.0280 -1.0261 -1.0203 -1.0040 -0.9514 -0.9510 -0.9342 -0.8721 -0.7153 -0.7115 -0.7087 -0.7005 -0.5945 -0.5155 -0.5075 -0.5042 -0.5012 -0.5008 -0.4115 -0.4106 -0.4047 -0.3993 -0.3929 -0.3901 -0.3892 -0.3830 -0.3827 -0.3755 -0.3282 -0.3228 -0.3150 -0.2847 -0.2615 -0.2612 -0.2602 -0.2511 -0.1913 -0.1909 -0.1909 -0.1896 -0.0618 -0.0593 -0.0588 -0.0466 -0.0297 -0.0274 -0.0255 -0.0215 -0.0203 0.1444 0.1461 0.1748 0.1750 0.2303 0.2438 0.2479 0.2542 0.3083 0.3168 0.3329 0.3333 0.3585 0.3628 0.3658 0.3685 0.3754 0.4532 0.4598 0.4604 0.4624 0.4767 0.4795 0.5652 0.5788 0.5789 0.5844 0.5857 0.5888 0.5913 0.6470 0.6493 0.6591 0.6749 0.7787 0.7845 0.7914 0.8046 0.8060 0.8085 0.8180 0.8275 0.9163 0.9169 1.0028 1.0623 1.1236 1.1348 1.1419 1.1583 1.1632 1.1686 1.1727 1.1839 1.1846 1.1847 1.1856 1.2229 1.2248 1.2254 1.2477 1.2481 1.2651 1.2660 1.2757 1.3122 1.3447 1.3458 1.3479 1.3503 1.3614 1.3618 1.3859 1.4178 1.4215 1.4363 1.4611 1.4653 1.4698 1.4882 1.4915 1.4917 1.4966 1.5307 1.5457 1.5472 1.5499 1.5903 1.5911 1.5925 1.6007 1.6049 1.6241 1.6292 1.6398 1.6446 1.6756 1.6904 1.6911 1.6918 1.7055 1.7494 1.7560 1.7947 1.8032 1.8144 1.8262 1.8375 1.8939 1.9199 1.9283 1.9471 1.9549 1.9553 1.9568 1.9621 1.9624 1.9700 1.9718 1.9936 2.0367 2.0388 2.0417 2.0940 2.1278 2.1634 2.2402 2.2865 2.2885 2.3118 2.3374 2.3381 2.3397 2.3492 2.3576 2.3604 2.3635 2.3693 2.3743 2.3780 2.3919 2.3929 2.4194 2.4198 2.4713 2.4939 2.4942 2.4955 2.4984 2.5004 2.5120 2.5874 2.6163 2.6219 2.6227 2.6406 2.6427 2.6507 2.6527 2.6542 2.6637 2.7934 2.8223 2.8340 2.8585 2.9343 2.9613 3.0314 3.0434 3.0488 3.0762 3.2859 3.5050 3.5178 3.5224 3.5828 3.7455 3.7481 3.7506 3.7633 4.0214 4.0311 4.0389 4.1801 4.3097 5.1602 5.1739 5.2574 5.4072 5.4515 5.4754 5.7221 6.1038 6.5146 6.5358 6.7858 6.8043 6.8314 6.9300 7.0481 7.0548 7.0549 7.1116 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5417 -13.4774 -7.3259 -6.8675 -6.3931 -5.9637 -5.4321 -5.3597 -4.4741 -4.1089 -3.6026 -3.5978 -3.2528 -2.9658 -2.9020 -2.8921 -2.8916 -2.7225 -2.5816 -2.4993 -2.4967 -2.4427 -2.1065 -2.1011 -2.0775 -2.0566 -2.0230 -1.9299 -1.8911 -1.8429 -1.8317 -1.8230 -1.6821 -1.6611 -1.5088 -1.3929 -1.3835 -1.3766 -1.3705 -1.3493 -1.2685 -1.2331 -1.2307 -1.2276 -1.2140 -1.2039 -1.1547 -1.0359 -1.0226 -0.9743 -0.9663 -0.9532 -0.9341 -0.9314 -0.9262 -0.9199 -0.9153 -0.8647 -0.8607 -0.8421 -0.8317 -0.8229 -0.7573 -0.6555 -0.6312 -0.5563 -0.5338 -0.5097 -0.4988 -0.4905 -0.4769 -0.4405 -0.4358 -0.4129 -0.3996 -0.3907 -0.3855 -0.3774 -0.3515 -0.2796 -0.1685 -0.1473 -0.1452 -0.1189 -0.1111 -0.1090 -0.0888 -0.0745 -0.0314 -0.0253 -0.0217 -0.0017 0.0136 0.0161 0.0229 0.0257 0.1124 0.1149 0.1420 0.1660 0.2729 0.2837 0.2972 0.2998 0.3058 0.3113 0.3324 0.3360 0.3564 0.3632 0.3641 0.3677 0.4084 0.4348 0.4518 0.4785 0.4813 0.4825 0.5297 0.5387 0.5695 0.5734 0.5769 0.5803 0.6163 0.6323 0.6451 0.6471 0.6561 0.6782 0.7558 0.7753 0.7792 0.8001 0.8091 0.8138 0.8203 0.8535 0.9205 0.9239 0.9252 0.9698 0.9736 0.9776 0.9834 0.9911 1.0107 1.0144 1.0267 1.0331 1.0391 1.0663 1.0790 1.0882 1.1035 1.1740 1.1751 1.1903 1.1965 1.1999 1.2166 1.2456 1.2470 1.2528 1.2593 1.2699 1.3403 1.3439 1.3477 1.3720 1.3855 1.3917 1.4066 1.4156 1.4448 1.4584 1.4871 1.5279 1.5420 1.5452 1.5518 1.5638 1.5881 1.6291 1.6423 1.6459 1.6636 1.6682 1.6819 1.7063 1.7122 1.7394 1.7611 1.7909 1.7942 1.8251 1.8359 1.8370 1.8464 1.8728 1.8956 1.8970 1.9075 1.9366 1.9391 1.9625 1.9641 1.9835 2.0053 2.0109 2.0266 2.0298 2.0334 2.0416 2.0456 2.0491 2.0585 2.0866 2.1308 2.1333 2.1789 2.1808 2.1883 2.1921 2.2039 2.2250 2.2303 2.2356 2.2413 2.2529 2.2576 2.2624 2.2735 2.2802 2.2922 2.3125 2.3443 2.3508 2.3611 2.3836 2.3983 2.4078 2.4097 2.4184 2.4213 2.4299 2.4384 2.4641 2.4669 2.4999 2.5051 2.5086 2.5252 2.5781 2.6248 2.6489 2.6544 2.6959 2.7498 2.7538 2.7662 2.7779 2.7830 2.8797 2.8920 2.8950 2.9496 2.9885 3.1162 3.2856 3.6427 3.7079 3.8013 3.9643 3.9767 3.9997 4.1994 4.4319 4.8103 4.9063 5.0697 5.1926 5.2774 5.2906 5.3753 5.4366 5.5449 5.7407 5.9076 6.1574 6.3198 6.4611 6.7245 6.8564 6.8918 7.0098 7.0502 7.1243 7.3512 7.4090 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5416 -13.4784 -7.3252 -6.8664 -6.0621 -5.9242 -5.1161 -5.0469 -5.0440 -4.2046 -4.1975 -4.1478 -3.8280 -3.4511 -3.1061 -3.0463 -2.6878 -2.5227 -2.3698 -2.2805 -2.2625 -1.8792 -1.8656 -1.8632 -1.8548 -1.8377 -1.7997 -1.7834 -1.7761 -1.7507 -1.7378 -1.6989 -1.6566 -1.6272 -1.3775 -1.3748 -1.3665 -1.3544 -1.3364 -1.3329 -1.2545 -1.2509 -1.2110 -1.1863 -1.1794 -1.1647 -1.1541 -1.1341 -1.1197 -1.1154 -1.1064 -1.0745 -1.0024 -1.0008 -0.9768 -0.9567 -0.9366 -0.9237 -0.9163 -0.8475 -0.7983 -0.7968 -0.7913 -0.7503 -0.7474 -0.7125 -0.6624 -0.6106 -0.6032 -0.5579 -0.4869 -0.4830 -0.4597 -0.4382 -0.4337 -0.3928 -0.3900 -0.3823 -0.3333 -0.3111 -0.2809 -0.2389 -0.2374 -0.2275 -0.1814 -0.1684 -0.0886 -0.0859 -0.0323 -0.0308 0.0014 0.0036 0.0526 0.0529 0.1308 0.1681 0.1961 0.2010 0.2090 0.2221 0.2363 0.2414 0.2603 0.2625 0.2863 0.3397 0.3532 0.3555 0.3595 0.3756 0.3803 0.3841 0.3861 0.3950 0.4361 0.4443 0.4932 0.5707 0.5819 0.5854 0.6065 0.6103 0.6377 0.6493 0.6536 0.6674 0.6707 0.6719 0.6966 0.7039 0.7583 0.7634 0.7843 0.7961 0.8027 0.8138 0.8217 0.8229 0.8266 0.8509 0.8593 0.9217 0.9474 0.9546 0.9604 0.9674 0.9779 0.9869 0.9952 0.9984 1.0052 1.0338 1.0379 1.0526 1.0860 1.0908 1.0937 1.1170 1.2047 1.2160 1.2490 1.2524 1.2732 1.2789 1.2917 1.2978 1.3007 1.3069 1.3203 1.3448 1.3463 1.4017 1.4048 1.4212 1.4231 1.4341 1.4610 1.4903 1.4943 1.4955 1.4998 1.5557 1.5623 1.5642 1.5683 1.5848 1.5911 1.6617 1.7028 1.7035 1.7097 1.7114 1.7270 1.7501 1.7553 1.7589 1.7709 1.7778 1.7826 1.8031 1.8052 1.8479 1.8748 1.8905 1.8948 1.9283 1.9309 1.9377 1.9682 1.9872 1.9919 1.9938 2.0021 2.0059 2.0272 2.0330 2.0401 2.0512 2.0720 2.0754 2.0984 2.1353 2.1390 2.1566 2.2110 2.2238 2.2413 2.2674 2.2890 2.3140 2.3193 2.3288 2.3391 2.3447 2.3528 2.3683 2.3708 2.3719 2.3754 2.3866 2.4088 2.4552 2.4606 2.4682 2.4772 2.4875 2.4952 2.4982 2.5063 2.5137 2.5160 2.5301 2.5368 2.5495 2.5537 2.5754 2.5809 2.6232 2.6323 2.6479 2.8597 2.8761 2.9887 2.9893 3.0082 3.2903 3.5571 3.5813 4.0089 4.0171 4.0630 4.2004 4.2747 4.2915 4.4520 4.4970 4.5144 4.5214 4.5284 4.6861 4.6994 4.7401 5.4777 5.5638 5.6917 5.7313 5.7530 5.7589 5.8506 6.1280 6.1870 6.1924 6.2551 6.5734 6.6353 6.6725 6.7505 6.8167 6.9822 7.0065 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5417 -13.4785 -7.3229 -6.8705 -6.3919 -5.9463 -5.4350 -5.3631 -4.4797 -4.1134 -3.5991 -3.5977 -3.2684 -2.9439 -2.9034 -2.8920 -2.8900 -2.7347 -2.5763 -2.4994 -2.4964 -2.4349 -2.1064 -2.1013 -2.0773 -2.0582 -2.0330 -1.9310 -1.8888 -1.8434 -1.8291 -1.8194 -1.6820 -1.6618 -1.5065 -1.3933 -1.3853 -1.3782 -1.3695 -1.3529 -1.2686 -1.2338 -1.2317 -1.2279 -1.2121 -1.2036 -1.1556 -1.0353 -1.0236 -0.9748 -0.9662 -0.9524 -0.9352 -0.9317 -0.9262 -0.9196 -0.9144 -0.8645 -0.8597 -0.8427 -0.8294 -0.8246 -0.7584 -0.6556 -0.6320 -0.5525 -0.5323 -0.5116 -0.5010 -0.4917 -0.4783 -0.4383 -0.4368 -0.4158 -0.3978 -0.3902 -0.3850 -0.3811 -0.3501 -0.2785 -0.1679 -0.1475 -0.1452 -0.1186 -0.1110 -0.1093 -0.0896 -0.0741 -0.0317 -0.0242 -0.0218 -0.0017 0.0150 0.0157 0.0209 0.0265 0.1128 0.1150 0.1414 0.1673 0.2733 0.2837 0.2966 0.3001 0.3070 0.3104 0.3303 0.3363 0.3586 0.3609 0.3637 0.3676 0.4120 0.4334 0.4562 0.4793 0.4817 0.4828 0.5288 0.5374 0.5700 0.5716 0.5770 0.5812 0.6164 0.6305 0.6446 0.6479 0.6556 0.6758 0.7540 0.7753 0.7792 0.7994 0.8094 0.8181 0.8195 0.8536 0.9211 0.9237 0.9259 0.9568 0.9707 0.9811 0.9826 0.9914 1.0132 1.0163 1.0266 1.0291 1.0405 1.0650 1.0813 1.0949 1.1019 1.1714 1.1820 1.1916 1.1945 1.2007 1.2167 1.2443 1.2460 1.2477 1.2635 1.2698 1.3383 1.3402 1.3515 1.3723 1.3850 1.3917 1.4081 1.4198 1.4446 1.4576 1.4878 1.5276 1.5404 1.5459 1.5537 1.5629 1.5885 1.6251 1.6424 1.6430 1.6614 1.6711 1.6807 1.7064 1.7120 1.7392 1.7625 1.7913 1.7943 1.8169 1.8353 1.8373 1.8466 1.8714 1.8948 1.8966 1.9088 1.9356 1.9393 1.9608 1.9647 1.9802 2.0052 2.0102 2.0264 2.0289 2.0313 2.0403 2.0462 2.0493 2.0632 2.0877 2.1261 2.1402 2.1789 2.1810 2.1886 2.1921 2.2046 2.2238 2.2297 2.2343 2.2428 2.2492 2.2601 2.2658 2.2707 2.2799 2.2923 2.3129 2.3440 2.3506 2.3577 2.3839 2.3981 2.4079 2.4099 2.4184 2.4212 2.4300 2.4380 2.4641 2.4687 2.5001 2.5056 2.5101 2.5251 2.5764 2.6248 2.6492 2.6555 2.6961 2.7486 2.7550 2.7665 2.7787 2.7813 2.8742 2.8915 2.8976 2.9461 2.9948 3.1109 3.2879 3.6547 3.6931 3.8007 3.9415 3.9715 3.9978 4.1882 4.4313 4.8292 4.8872 5.0598 5.1929 5.2733 5.2852 5.2997 5.4702 5.5557 5.7310 5.9134 6.1585 6.3050 6.4390 6.7156 6.8545 6.8958 6.9911 7.0742 7.1898 7.3388 7.4006 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5416 -13.4784 -7.3253 -6.8661 -6.0617 -5.9251 -5.1175 -5.0475 -5.0423 -4.2054 -4.1939 -4.1484 -3.8304 -3.4534 -3.0991 -3.0438 -2.7022 -2.5203 -2.3660 -2.2804 -2.2598 -1.8770 -1.8661 -1.8640 -1.8548 -1.8411 -1.7994 -1.7833 -1.7758 -1.7505 -1.7376 -1.6967 -1.6566 -1.6271 -1.3776 -1.3748 -1.3665 -1.3544 -1.3363 -1.3327 -1.2556 -1.2449 -1.2169 -1.1869 -1.1794 -1.1646 -1.1572 -1.1341 -1.1201 -1.1153 -1.1060 -1.0724 -1.0023 -1.0006 -0.9773 -0.9551 -0.9363 -0.9233 -0.9178 -0.8473 -0.7986 -0.7967 -0.7913 -0.7502 -0.7477 -0.7123 -0.6624 -0.6103 -0.6033 -0.5575 -0.4870 -0.4805 -0.4593 -0.4390 -0.4336 -0.3935 -0.3900 -0.3874 -0.3333 -0.3104 -0.2846 -0.2393 -0.2380 -0.2279 -0.1838 -0.1585 -0.0887 -0.0843 -0.0326 -0.0305 0.0016 0.0034 0.0526 0.0529 0.1287 0.1682 0.1962 0.2009 0.2090 0.2226 0.2367 0.2415 0.2602 0.2627 0.2862 0.3391 0.3542 0.3544 0.3592 0.3757 0.3810 0.3842 0.3860 0.3946 0.4363 0.4443 0.4931 0.5707 0.5823 0.5855 0.6062 0.6111 0.6371 0.6495 0.6540 0.6672 0.6707 0.6722 0.6970 0.7037 0.7579 0.7640 0.7839 0.7954 0.8038 0.8130 0.8220 0.8232 0.8270 0.8506 0.8569 0.9198 0.9474 0.9549 0.9613 0.9686 0.9752 0.9879 0.9966 0.9983 1.0052 1.0357 1.0406 1.0511 1.0858 1.0907 1.0940 1.1172 1.2019 1.2174 1.2492 1.2517 1.2696 1.2827 1.2917 1.2976 1.3005 1.3062 1.3238 1.3448 1.3464 1.4001 1.4022 1.4215 1.4235 1.4349 1.4608 1.4905 1.4951 1.4956 1.4991 1.5546 1.5621 1.5645 1.5681 1.5850 1.5894 1.6581 1.7022 1.7061 1.7092 1.7113 1.7243 1.7510 1.7563 1.7587 1.7734 1.7770 1.7825 1.8020 1.8073 1.8486 1.8749 1.8909 1.8952 1.9303 1.9350 1.9368 1.9683 1.9876 1.9907 1.9943 2.0015 2.0045 2.0183 2.0386 2.0411 2.0514 2.0681 2.0767 2.0985 2.1359 2.1391 2.1563 2.2121 2.2241 2.2413 2.2664 2.2892 2.3138 2.3204 2.3289 2.3406 2.3443 2.3529 2.3683 2.3703 2.3722 2.3742 2.3866 2.4089 2.4557 2.4606 2.4682 2.4774 2.4872 2.4954 2.4979 2.5062 2.5139 2.5164 2.5301 2.5368 2.5497 2.5541 2.5735 2.5809 2.6233 2.6323 2.6461 2.8604 2.8793 2.9869 2.9890 3.0075 3.2861 3.5584 3.5799 4.0092 4.0171 4.0677 4.2120 4.2773 4.2914 4.4596 4.4997 4.5052 4.5267 4.5280 4.6806 4.6993 4.7208 5.4798 5.5556 5.7120 5.7363 5.7514 5.7622 5.8770 6.1098 6.1872 6.1932 6.2550 6.5170 6.6343 6.6551 6.7537 6.8516 6.9958 7.0060 the Fermi energy is 2.3027 ev ! total energy = -4875.93784942 Ry Harris-Foulkes estimate = -4875.93784942 Ry estimated scf accuracy < 5.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70729.55755019 Ry hartree contribution = 35901.44130902 Ry xc contribution = -2022.10590277 Ry ewald contribution = 31976.60252735 Ry Dispersion Correction = -2.25681356 Ry smearing contrib. (-TS) = -0.06141927 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 71 iterations negative rho (up, down): 6.216E-04 4.917E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000245 0.00033701 0.00786260 atom 2 type 1 force = -0.00037699 -0.00001138 0.00781522 atom 3 type 1 force = -0.00008303 0.00003597 0.00618377 atom 4 type 1 force = 0.00003013 -0.00003587 0.00733371 atom 5 type 1 force = 0.00007286 0.00007983 -0.01396786 atom 6 type 1 force = 0.00000568 -0.00002598 -0.01408213 atom 7 type 1 force = -0.00028702 0.00031703 -0.00102903 atom 8 type 1 force = 0.00005951 -0.00023281 -0.00084115 atom 9 type 1 force = 0.00057176 0.00034203 0.00008234 atom 10 type 1 force = 0.00023466 -0.00046547 0.00072573 atom 11 type 1 force = -0.00004255 0.00056718 -0.00033833 atom 12 type 1 force = -0.00043755 -0.00003932 -0.00020146 atom 13 type 1 force = -0.00002127 -0.00037656 0.00784087 atom 14 type 1 force = 0.00027840 0.00001644 0.00783352 atom 15 type 1 force = -0.00009730 -0.00007078 0.00618449 atom 16 type 1 force = 0.00004559 0.00005649 0.00628334 atom 17 type 1 force = 0.00006934 -0.00021991 -0.01404054 atom 18 type 1 force = 0.00023465 -0.00040732 -0.01362013 atom 19 type 1 force = 0.00041038 0.00015461 0.00010869 atom 20 type 1 force = -0.00028323 -0.00010574 -0.00021959 atom 21 type 1 force = 0.00006530 0.00075188 -0.00025595 atom 22 type 1 force = -0.00017716 -0.00052476 -0.00018825 atom 23 type 1 force = 0.00076946 0.00004434 -0.00068840 atom 24 type 1 force = -0.00018213 -0.00048124 0.00001906 atom 25 type 1 force = 0.00000692 -0.00028922 0.00785807 atom 26 type 1 force = 0.00038540 0.00001045 0.00781358 atom 27 type 1 force = 0.00007487 0.00004327 0.00621558 atom 28 type 1 force = -0.00000781 -0.00002944 0.00624725 atom 29 type 1 force = 0.00018683 -0.00030230 -0.01343788 atom 30 type 1 force = 0.00023514 -0.00013195 -0.01385444 atom 31 type 1 force = 0.00001398 -0.00024227 -0.00033634 atom 32 type 1 force = -0.00029127 0.00025987 -0.00077751 atom 33 type 1 force = -0.00015724 0.00035740 0.00054218 atom 34 type 1 force = -0.00005982 0.00038076 0.00057162 atom 35 type 1 force = -0.00020097 -0.00071958 0.00043924 atom 36 type 1 force = 0.00014978 0.00023333 0.00021263 atom 37 type 1 force = 0.00000954 0.00026087 0.00780217 atom 38 type 1 force = -0.00025652 0.00002310 0.00784525 atom 39 type 1 force = 0.00008276 -0.00007566 0.00617660 atom 40 type 1 force = -0.00004294 0.00004007 0.00632300 atom 41 type 1 force = -0.00008653 -0.00029508 -0.01341326 atom 42 type 1 force = 0.00019747 -0.00020281 -0.01351156 atom 43 type 1 force = 0.00044640 -0.00026734 -0.00068538 atom 44 type 1 force = -0.00027146 0.00024559 -0.00070426 atom 45 type 1 force = -0.00016476 -0.00028310 -0.00098167 atom 46 type 1 force = -0.00013161 -0.00026103 -0.00063436 atom 47 type 1 force = -0.00078446 0.00094899 -0.00000580 atom 48 type 1 force = 0.00007980 -0.00007722 0.00083288 atom 49 type 2 force = 0.00032410 0.00080930 0.00064444 atom 50 type 2 force = -0.00096221 -0.00067490 0.00208561 atom 51 type 3 force = 0.00011245 0.00016311 0.00009936 atom 52 type 3 force = -0.00028312 0.00025569 0.00054072 atom 53 type 3 force = 0.00010695 0.00033312 -0.00226836 atom 54 type 3 force = 0.00042639 -0.00021868 -0.00043986 Total force = 0.005248 Total SCF correction = 0.000020 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.216E-04 4.917E-04 total stress (Ry/bohr**3) (kbar) P= -27.87 -0.00024929 -0.00000008 -0.00000096 -36.67 -0.01 -0.14 -0.00000008 -0.00025089 0.00000153 -0.01 -36.91 0.22 -0.00000096 0.00000153 -0.00006827 -0.14 0.22 -10.04 number of scf cycles = 90 number of bfgs steps = 89 energy old = -4875.9377889522 Ry energy new = -4875.9378494243 Ry CASE: energy _new < energy _old new trust radius = 0.0392838248 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.766869554 3.516048953 5.209758494 Ni 3.519553615 1.759742209 5.208906363 Ni 3.519155124 3.499629563 6.932134946 Ni 1.779196832 1.760294486 6.930024230 Ni 1.748119825 3.529410936 8.603048037 Ni 3.532322666 1.765553995 8.699709358 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764300784 7.034382372 5.207952159 Ni 3.520866852 5.275118818 5.206862406 Ni 3.518600413 7.043546638 6.929236225 Ni 1.771620624 5.272587758 6.913593401 Ni 1.738556129 7.019071209 8.586668278 Ni 3.525280072 5.282204928 8.599902129 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.276876662 3.516417793 5.209698438 Ni 7.038710188 1.760006340 5.206018871 Ni 7.041961196 3.509865223 6.910873696 Ni 5.263522572 1.758907676 6.920580855 Ni 5.297216756 3.531818461 8.586006935 Ni 7.031118391 1.754984732 8.589686580 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.276000463 7.035214825 5.208722606 Ni 7.038142535 5.274240416 5.208118517 Ni 7.041548494 7.037548836 6.904192060 Ni 5.274020570 5.271669239 6.908522625 Ni 5.306885524 7.010100980 8.574438982 Ni 7.038244670 5.273025208 8.589803723 N 3.566415424 1.529466452 10.689190623 N 2.347016719 1.915051262 11.391296841 H 4.338237704 2.089739634 11.066001063 H 3.798094642 0.531556132 10.820361698 H 2.220597701 1.288810239 12.195627127 H 1.580596545 1.729111130 10.723889213 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001031 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001031 negative rho (up, down): 6.234E-04 4.938E-04 total cpu time spent up to now is 20604.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.377E-04 4.893E-04 total cpu time spent up to now is 20629.6 secs total energy = -4875.93786607 Ry Harris-Foulkes estimate = -4875.93788705 Ry estimated scf accuracy < 0.00020148 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 2.0 negative rho (up, down): 6.389E-04 4.881E-04 total cpu time spent up to now is 20637.3 secs total energy = -4875.93781410 Ry Harris-Foulkes estimate = -4875.93791217 Ry estimated scf accuracy < 0.00378589 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.417E-04 4.898E-04 total cpu time spent up to now is 20644.4 secs total energy = -4875.93779656 Ry Harris-Foulkes estimate = -4875.93793956 Ry estimated scf accuracy < 0.01483445 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.440E-04 4.920E-04 total cpu time spent up to now is 20651.6 secs total energy = -4875.93784856 Ry Harris-Foulkes estimate = -4875.93788735 Ry estimated scf accuracy < 0.00136761 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.0 negative rho (up, down): 6.322E-04 4.885E-04 total cpu time spent up to now is 20658.7 secs total energy = -4875.93785395 Ry Harris-Foulkes estimate = -4875.93788874 Ry estimated scf accuracy < 0.00114734 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 2.0 negative rho (up, down): 6.261E-04 4.896E-04 total cpu time spent up to now is 20666.5 secs total energy = -4875.93785145 Ry Harris-Foulkes estimate = -4875.93790019 Ry estimated scf accuracy < 0.00092494 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 2.0 negative rho (up, down): 6.256E-04 4.896E-04 total cpu time spent up to now is 20674.4 secs total energy = -4875.93787524 Ry Harris-Foulkes estimate = -4875.93788059 Ry estimated scf accuracy < 0.00007776 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 1.0 negative rho (up, down): 6.240E-04 4.905E-04 total cpu time spent up to now is 20681.8 secs total energy = -4875.93787869 Ry Harris-Foulkes estimate = -4875.93788000 Ry estimated scf accuracy < 0.00002968 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.231E-04 4.912E-04 total cpu time spent up to now is 20688.8 secs total energy = -4875.93787804 Ry Harris-Foulkes estimate = -4875.93788224 Ry estimated scf accuracy < 0.00007846 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 1.4 negative rho (up, down): 6.232E-04 4.907E-04 total cpu time spent up to now is 20696.4 secs total energy = -4875.93787973 Ry Harris-Foulkes estimate = -4875.93788091 Ry estimated scf accuracy < 0.00001253 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 1.0 negative rho (up, down): 6.222E-04 4.917E-04 total cpu time spent up to now is 20703.6 secs total energy = -4875.93788023 Ry Harris-Foulkes estimate = -4875.93788121 Ry estimated scf accuracy < 0.00001969 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 2.0 negative rho (up, down): 6.220E-04 4.918E-04 total cpu time spent up to now is 20711.4 secs total energy = -4875.93788061 Ry Harris-Foulkes estimate = -4875.93788117 Ry estimated scf accuracy < 0.00000900 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 1.0 negative rho (up, down): 6.219E-04 4.917E-04 total cpu time spent up to now is 20718.6 secs total energy = -4875.93788063 Ry Harris-Foulkes estimate = -4875.93788123 Ry estimated scf accuracy < 0.00005430 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 1.0 negative rho (up, down): 6.218E-04 4.917E-04 total cpu time spent up to now is 20725.7 secs total energy = -4875.93788081 Ry Harris-Foulkes estimate = -4875.93788122 Ry estimated scf accuracy < 0.00001584 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.917E-04 total cpu time spent up to now is 20732.9 secs total energy = -4875.93788089 Ry Harris-Foulkes estimate = -4875.93788119 Ry estimated scf accuracy < 0.00001764 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.917E-04 total cpu time spent up to now is 20740.0 secs total energy = -4875.93788096 Ry Harris-Foulkes estimate = -4875.93788114 Ry estimated scf accuracy < 0.00000407 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.918E-04 total cpu time spent up to now is 20747.1 secs total energy = -4875.93788104 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20754.2 secs total energy = -4875.93788105 Ry Harris-Foulkes estimate = -4875.93788109 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.0 negative rho (up, down): 6.214E-04 4.919E-04 total cpu time spent up to now is 20761.3 secs total energy = -4875.93788105 Ry Harris-Foulkes estimate = -4875.93788109 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 negative rho (up, down): 6.214E-04 4.919E-04 total cpu time spent up to now is 20768.4 secs total energy = -4875.93788107 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 1.5 negative rho (up, down): 6.214E-04 4.919E-04 total cpu time spent up to now is 20776.3 secs total energy = -4875.93788107 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 1.2 negative rho (up, down): 6.214E-04 4.918E-04 total cpu time spent up to now is 20783.6 secs total energy = -4875.93788107 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 1.0 negative rho (up, down): 6.214E-04 4.918E-04 total cpu time spent up to now is 20790.7 secs total energy = -4875.93788107 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.4 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20798.1 secs total energy = -4875.93788107 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20805.2 secs total energy = -4875.93788107 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000063 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20812.3 secs total energy = -4875.93788107 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.918E-04 total cpu time spent up to now is 20819.6 secs total energy = -4875.93788107 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.917E-04 total cpu time spent up to now is 20826.8 secs total energy = -4875.93788107 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.917E-04 total cpu time spent up to now is 20834.1 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.35E-12, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.917E-04 total cpu time spent up to now is 20841.2 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.99E-13, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.917E-04 total cpu time spent up to now is 20848.5 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.54E-13, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.917E-04 total cpu time spent up to now is 20855.5 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.54E-13, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.917E-04 total cpu time spent up to now is 20862.7 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.05E-13, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.917E-04 total cpu time spent up to now is 20869.8 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.917E-04 total cpu time spent up to now is 20876.8 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.917E-04 total cpu time spent up to now is 20884.0 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20891.1 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 6.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20898.2 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 8.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20905.3 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.917E-04 total cpu time spent up to now is 20912.4 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20919.5 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.29E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20926.7 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 4.2E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20933.8 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 5.2E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20941.1 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 7.1E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20948.2 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 1.8E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20955.3 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 7.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20962.5 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 7.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20969.6 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 6.3E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20976.7 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20983.8 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 3.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 total cpu time spent up to now is 20991.0 secs total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.916E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7316 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6626 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6659 constr: 0.0000 atom: 5 charge: 7.6873 magn: 0.6273 constr: 0.0000 atom: 6 charge: 7.6872 magn: 0.6318 constr: 0.0000 atom: 7 charge: 7.6934 magn: 0.6208 constr: 0.0000 atom: 8 charge: 7.6934 magn: 0.6322 constr: 0.0000 atom: 9 charge: 7.6875 magn: 0.6443 constr: 0.0000 atom: 10 charge: 7.6876 magn: 0.6468 constr: 0.0000 atom: 11 charge: 7.6795 magn: 0.7174 constr: 0.0000 atom: 12 charge: 7.6619 magn: 0.5894 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7314 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6872 magn: 0.6284 constr: 0.0000 atom: 18 charge: 7.6873 magn: 0.6187 constr: 0.0000 atom: 19 charge: 7.6925 magn: 0.6204 constr: 0.0000 atom: 20 charge: 7.6929 magn: 0.6329 constr: 0.0000 atom: 21 charge: 7.6870 magn: 0.6544 constr: 0.0000 atom: 22 charge: 7.6901 magn: 0.6477 constr: 0.0000 atom: 23 charge: 7.6780 magn: 0.7058 constr: 0.0000 atom: 24 charge: 7.6798 magn: 0.7034 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7327 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7312 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6624 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6566 constr: 0.0000 atom: 29 charge: 7.6872 magn: 0.6193 constr: 0.0000 atom: 30 charge: 7.6871 magn: 0.6323 constr: 0.0000 atom: 31 charge: 7.6935 magn: 0.6193 constr: 0.0000 atom: 32 charge: 7.6926 magn: 0.6349 constr: 0.0000 atom: 33 charge: 7.6897 magn: 0.6467 constr: 0.0000 atom: 34 charge: 7.6895 magn: 0.6442 constr: 0.0000 atom: 35 charge: 7.6824 magn: 0.7113 constr: 0.0000 atom: 36 charge: 7.6769 magn: 0.6887 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7337 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7325 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6618 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6543 constr: 0.0000 atom: 41 charge: 7.6872 magn: 0.6207 constr: 0.0000 atom: 42 charge: 7.6872 magn: 0.6205 constr: 0.0000 atom: 43 charge: 7.6933 magn: 0.6180 constr: 0.0000 atom: 44 charge: 7.6926 magn: 0.6336 constr: 0.0000 atom: 45 charge: 7.6906 magn: 0.6468 constr: 0.0000 atom: 46 charge: 7.6917 magn: 0.6465 constr: 0.0000 atom: 47 charge: 7.6746 magn: 0.7039 constr: 0.0000 atom: 48 charge: 7.6767 magn: 0.7182 constr: 0.0000 atom: 49 charge: 0.8366 magn: 0.0036 constr: 0.0000 atom: 50 charge: 0.2743 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.2068 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.6097 magn: 0.0010 constr: 0.0000 atom: 53 charge: 0.0736 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.1779 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 20998.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5393 -13.4822 -7.3140 -6.8800 -6.6854 -5.9818 -5.6948 -4.3872 -3.8682 -3.8585 -3.8582 -3.8521 -3.1761 -3.1017 -3.1015 -3.0944 -3.0028 -2.7283 -2.6050 -2.5981 -2.5933 -2.5917 -2.4179 -2.3878 -2.3856 -2.3334 -2.3328 -2.3202 -2.2797 -2.2794 -2.1930 -2.1923 -2.1904 -2.1149 -1.9402 -1.9290 -1.9252 -1.8888 -1.8888 -1.7166 -1.6546 -1.6536 -1.6532 -1.5887 -1.5392 -1.5387 -1.5358 -1.5182 -1.5171 -1.5018 -1.3968 -1.3954 -1.3881 -1.3859 -1.3706 -1.3610 -1.1923 -1.0995 -1.0989 -1.0970 -1.0931 -1.0930 -1.0920 -1.0862 -1.0839 -0.9551 -0.9518 -0.9513 -0.9469 -0.9459 -0.9442 -0.9331 -0.9326 -0.9278 -0.9199 -0.8711 -0.8683 -0.8668 -0.8627 -0.8437 -0.8429 -0.8414 -0.8178 -0.7442 -0.7441 -0.7430 -0.7402 -0.6667 -0.6060 -0.5706 -0.5679 -0.5658 -0.5420 -0.5123 -0.5101 -0.5072 -0.4843 -0.3777 -0.3755 -0.3721 -0.3685 -0.3400 -0.3182 -0.3150 -0.3023 -0.2886 -0.2297 -0.2214 -0.2168 -0.2150 -0.2120 -0.2052 -0.2037 -0.2030 -0.1481 -0.1453 -0.1448 -0.1355 -0.1043 -0.0972 -0.0964 -0.0865 -0.0844 0.0019 0.0075 0.0164 0.0165 0.0232 0.0291 0.0472 0.0639 0.1639 0.1655 0.1686 0.1891 0.2049 0.2051 0.3582 0.3618 0.3737 0.3847 0.4058 0.4513 0.4671 0.4677 0.4677 0.4680 0.4774 0.4860 0.5257 0.5264 0.5308 0.5412 0.5527 0.5590 0.5597 0.5748 0.5787 0.6380 0.6392 0.6592 0.6867 0.6885 0.6933 0.7243 0.7440 0.7446 0.7458 0.7574 0.7760 0.7820 0.7824 0.7835 0.7884 0.8151 0.8179 0.8476 0.8500 0.8607 0.8752 0.8767 0.8770 0.8853 0.8882 0.9396 0.9583 0.9591 0.9616 0.9817 0.9867 0.9877 0.9964 1.0120 1.0388 1.0408 1.0422 1.0486 1.1038 1.1387 1.1506 1.1584 1.1911 1.1952 1.2116 1.2120 1.2170 1.2174 1.2198 1.2217 1.2239 1.2296 1.3202 1.3717 1.3766 1.3845 1.3932 1.4100 1.4130 1.4148 1.4410 1.4766 1.4886 1.5253 1.5272 1.5545 1.5618 1.5620 1.5634 1.5742 1.5786 1.5796 1.6167 1.6177 1.6371 1.6475 1.6500 1.7081 1.7118 1.7160 1.7278 1.7296 1.7330 1.7382 1.7420 1.7456 1.7463 1.7653 1.8386 1.8405 1.8440 1.8460 1.8560 1.8570 1.8625 1.8642 1.8865 1.8871 1.9474 2.1230 2.1249 2.4593 2.4669 2.4702 2.5116 2.5182 2.5210 2.5353 2.6341 3.0893 3.1020 3.1035 3.1160 3.2002 3.2470 3.2605 3.2771 3.2806 3.5892 3.5990 3.6065 3.8180 4.2819 5.1282 5.1385 5.1619 5.1859 5.2225 5.2755 5.5054 6.1121 6.3998 6.5584 6.7010 6.7146 6.7279 6.8275 6.8552 6.8554 6.9067 7.0436 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5393 -13.4822 -7.3165 -6.8668 -6.3449 -5.9537 -5.3879 -5.3169 -4.4416 -4.0841 -3.6117 -3.6061 -3.2620 -3.0362 -2.9841 -2.9738 -2.9634 -2.8104 -2.7190 -2.7100 -2.6660 -2.6196 -2.4266 -2.4101 -2.3695 -2.2866 -2.2539 -2.2102 -2.2025 -2.0950 -2.0774 -2.0695 -2.0539 -2.0151 -1.8740 -1.8254 -1.8088 -1.7852 -1.7750 -1.7461 -1.7304 -1.7239 -1.7127 -1.6220 -1.5910 -1.5283 -1.4977 -1.4934 -1.4909 -1.4854 -1.4753 -1.4555 -1.4355 -1.3926 -1.3894 -1.3758 -1.3469 -1.3369 -1.3107 -1.2979 -1.2945 -1.2817 -1.2281 -1.2164 -1.2039 -1.1268 -1.0448 -1.0392 -0.9701 -0.9641 -0.9258 -0.9191 -0.9155 -0.9125 -0.9048 -0.9007 -0.8981 -0.8879 -0.8438 -0.7360 -0.7285 -0.6895 -0.6844 -0.6572 -0.6342 -0.6236 -0.6111 -0.5692 -0.5483 -0.5337 -0.5138 -0.5127 -0.5103 -0.4950 -0.4849 -0.4660 -0.4561 -0.4460 -0.4026 -0.3728 -0.3665 -0.2989 -0.2601 -0.2583 -0.2373 -0.2351 -0.2302 -0.2225 -0.2055 -0.2048 -0.2018 -0.1896 -0.1544 -0.1387 -0.1133 -0.0935 -0.0869 -0.0628 -0.0596 -0.0284 -0.0230 -0.0068 -0.0008 0.0035 0.0052 0.0111 0.0448 0.0580 0.1071 0.1176 0.1294 0.1320 0.1409 0.1516 0.1629 0.1650 0.1920 0.1958 0.2105 0.3044 0.3122 0.3333 0.3394 0.3561 0.3598 0.3679 0.3745 0.3771 0.3790 0.4027 0.4111 0.4157 0.4454 0.4471 0.5108 0.5702 0.5718 0.5889 0.5986 0.6043 0.6172 0.6186 0.6280 0.6285 0.6330 0.6413 0.6555 0.6779 0.7601 0.7716 0.7784 0.7799 0.8202 0.8268 0.8339 0.8402 0.8968 0.9020 0.9028 0.9185 0.9335 0.9513 0.9779 0.9963 0.9998 1.0240 1.0269 1.0371 1.0864 1.1013 1.1232 1.1286 1.1334 1.1464 1.1589 1.1605 1.1709 1.1840 1.1902 1.1987 1.2134 1.2286 1.2520 1.2588 1.2614 1.2688 1.2736 1.2821 1.2953 1.3514 1.3587 1.3709 1.3756 1.3838 1.3877 1.3912 1.3976 1.4266 1.4442 1.4463 1.4750 1.4765 1.4815 1.4847 1.5221 1.5452 1.5483 1.5539 1.5554 1.5607 1.5747 1.5794 1.5831 1.5939 1.6020 1.6065 1.6201 1.6372 1.6417 1.6595 1.6616 1.6677 1.6712 1.6747 1.6793 1.7011 1.7038 1.7389 1.7436 1.7480 1.7498 1.7604 1.7821 1.8419 1.8596 1.8661 1.8980 1.9012 1.9615 2.1383 2.1435 2.1843 2.1914 2.3418 2.3438 2.3855 2.4226 2.4280 2.6130 2.8188 3.3697 3.4244 3.5756 3.6067 3.6296 3.7262 3.9241 4.0621 4.5944 4.6753 4.9402 4.9481 4.9651 5.0059 5.1906 5.2334 5.3703 5.5848 5.7398 6.0405 6.2691 6.4535 6.5300 6.7532 6.8549 6.9006 6.9620 7.0401 7.1841 7.2225 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5391 -13.4832 -7.3159 -6.8659 -6.0225 -5.9092 -5.0761 -5.0095 -5.0068 -4.1889 -4.1806 -4.1385 -3.8173 -3.5029 -3.1586 -3.0974 -2.8289 -2.6713 -2.5040 -2.4511 -2.4336 -2.2074 -2.1849 -2.1831 -2.1759 -2.1287 -2.0980 -2.0715 -2.0448 -2.0379 -2.0115 -1.9961 -1.9608 -1.9228 -1.7899 -1.7853 -1.7646 -1.7572 -1.7219 -1.7208 -1.7045 -1.6453 -1.6352 -1.6295 -1.6161 -1.6119 -1.5940 -1.5794 -1.5499 -1.5480 -1.5328 -1.5202 -1.4872 -1.4835 -1.4804 -1.4749 -1.4351 -1.4090 -1.4019 -1.3807 -1.3259 -1.3243 -1.1903 -1.1875 -1.1635 -1.1563 -1.1314 -1.0685 -1.0623 -1.0265 -1.0110 -1.0070 -0.9578 -0.9430 -0.9386 -0.9105 -0.8764 -0.8702 -0.7442 -0.7226 -0.7195 -0.7157 -0.7142 -0.7108 -0.6948 -0.6398 -0.6325 -0.6166 -0.6155 -0.6100 -0.5515 -0.5262 -0.5258 -0.5174 -0.4161 -0.3960 -0.3940 -0.3378 -0.3159 -0.3106 -0.2947 -0.2631 -0.2577 -0.2473 -0.2274 -0.2229 -0.2150 -0.2006 -0.1844 -0.1604 -0.1577 -0.1533 -0.1492 -0.1481 -0.0634 -0.0589 -0.0547 -0.0388 -0.0220 -0.0073 -0.0034 0.0004 0.0088 0.0207 0.0258 0.0504 0.0528 0.0561 0.0725 0.0872 0.1159 0.1229 0.1256 0.1396 0.1527 0.1698 0.1792 0.1837 0.1961 0.2086 0.2635 0.3063 0.3116 0.3191 0.3363 0.3537 0.3556 0.3891 0.4061 0.4130 0.4238 0.4247 0.4253 0.4299 0.4334 0.4570 0.4638 0.5184 0.5659 0.5798 0.6226 0.6288 0.6319 0.6473 0.6501 0.6647 0.6681 0.6720 0.6798 0.6836 0.6864 0.7261 0.7523 0.7721 0.7855 0.7969 0.8362 0.8467 0.8499 0.8511 0.8601 0.9302 0.9369 0.9457 0.9498 0.9566 0.9891 1.0185 1.0242 1.0303 1.0685 1.0777 1.0798 1.0830 1.0930 1.0950 1.1000 1.1030 1.1290 1.1444 1.1482 1.1908 1.1981 1.2537 1.2544 1.2657 1.2692 1.2717 1.2784 1.3072 1.3212 1.3286 1.3303 1.3334 1.3474 1.3611 1.3708 1.3812 1.3933 1.3984 1.4362 1.4629 1.4871 1.4989 1.5135 1.5166 1.5628 1.5838 1.5860 1.6024 1.6126 1.6212 1.6241 1.6259 1.6447 1.6523 1.6535 1.6591 1.6644 1.6732 1.6858 1.7119 1.7221 1.7273 1.7340 1.7396 1.7430 1.7438 1.7528 1.7598 1.7622 1.7659 1.7723 1.7766 1.7797 1.8089 1.8444 1.8539 1.8558 1.9237 2.3364 2.4139 2.4477 2.4510 2.5797 2.9143 3.1143 3.1377 3.5564 3.5580 3.7684 3.8766 3.8965 3.9159 4.1445 4.1794 4.2449 4.2787 4.2929 4.4274 4.4314 4.5201 5.3570 5.4232 5.4866 5.5023 5.5163 5.5616 5.6565 5.9166 5.9212 6.0461 6.1590 6.4103 6.4337 6.5495 6.7031 6.7599 6.8028 6.8224 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5392 -13.4833 -7.3137 -6.8696 -6.3437 -5.9375 -5.3908 -5.3199 -4.4471 -4.0884 -3.6082 -3.6062 -3.2777 -3.0172 -2.9848 -2.9719 -2.9626 -2.8189 -2.7182 -2.7098 -2.6689 -2.6063 -2.4264 -2.4108 -2.3662 -2.2863 -2.2609 -2.2123 -2.2049 -2.0956 -2.0775 -2.0695 -2.0546 -2.0088 -1.8708 -1.8259 -1.8086 -1.7852 -1.7750 -1.7459 -1.7354 -1.7246 -1.7138 -1.6209 -1.5938 -1.5298 -1.4980 -1.4936 -1.4909 -1.4855 -1.4731 -1.4555 -1.4353 -1.3922 -1.3892 -1.3777 -1.3470 -1.3363 -1.3109 -1.2983 -1.2943 -1.2821 -1.2294 -1.2161 -1.2045 -1.1268 -1.0447 -1.0385 -0.9707 -0.9652 -0.9263 -0.9192 -0.9154 -0.9129 -0.9032 -0.9004 -0.8982 -0.8881 -0.8436 -0.7365 -0.7304 -0.6893 -0.6838 -0.6572 -0.6342 -0.6221 -0.6112 -0.5661 -0.5463 -0.5363 -0.5133 -0.5123 -0.5082 -0.4944 -0.4832 -0.4749 -0.4563 -0.4461 -0.4016 -0.3707 -0.3662 -0.2977 -0.2608 -0.2584 -0.2379 -0.2342 -0.2329 -0.2230 -0.2057 -0.2050 -0.1997 -0.1921 -0.1507 -0.1400 -0.1117 -0.0933 -0.0848 -0.0617 -0.0596 -0.0285 -0.0229 -0.0063 0.0005 0.0026 0.0060 0.0088 0.0470 0.0530 0.1045 0.1173 0.1288 0.1306 0.1440 0.1525 0.1624 0.1654 0.1916 0.1980 0.2108 0.3034 0.3117 0.3329 0.3371 0.3547 0.3591 0.3682 0.3712 0.3780 0.3800 0.4011 0.4125 0.4138 0.4465 0.4515 0.5086 0.5686 0.5832 0.5882 0.5985 0.6020 0.6174 0.6214 0.6281 0.6298 0.6325 0.6390 0.6549 0.6751 0.7590 0.7718 0.7769 0.7796 0.8188 0.8240 0.8309 0.8500 0.8964 0.9018 0.9069 0.9185 0.9338 0.9502 0.9777 0.9986 1.0017 1.0181 1.0307 1.0370 1.0850 1.1011 1.1216 1.1280 1.1336 1.1454 1.1596 1.1636 1.1722 1.1828 1.1909 1.1986 1.2050 1.2286 1.2509 1.2588 1.2614 1.2673 1.2736 1.2816 1.2954 1.3498 1.3581 1.3683 1.3754 1.3837 1.3882 1.3910 1.3970 1.4243 1.4465 1.4516 1.4752 1.4766 1.4819 1.4840 1.5213 1.5459 1.5483 1.5536 1.5557 1.5612 1.5749 1.5776 1.5845 1.5943 1.6021 1.6076 1.6179 1.6353 1.6426 1.6580 1.6607 1.6665 1.6708 1.6744 1.6793 1.6984 1.7038 1.7393 1.7438 1.7481 1.7498 1.7620 1.7840 1.8398 1.8603 1.8670 1.8984 1.9045 1.9618 2.1375 2.1460 2.1848 2.1903 2.3366 2.3499 2.3753 2.4233 2.4329 2.6083 2.8211 3.3841 3.4074 3.5824 3.5884 3.6274 3.7087 3.9146 4.0583 4.6132 4.6568 4.9422 4.9468 4.9587 4.9937 5.1166 5.2567 5.3713 5.5729 5.7661 6.0406 6.2291 6.4402 6.5220 6.7369 6.8922 6.9174 6.9582 7.0412 7.2006 7.2215 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5391 -13.4831 -7.3159 -6.8657 -6.0219 -5.9104 -5.0773 -5.0104 -5.0049 -4.1894 -4.1776 -4.1390 -3.8195 -3.5048 -3.1522 -3.0954 -2.8397 -2.6697 -2.5027 -2.4513 -2.4313 -2.2074 -2.1849 -2.1833 -2.1758 -2.1271 -2.0966 -2.0744 -2.0446 -2.0379 -2.0117 -1.9949 -1.9608 -1.9228 -1.7899 -1.7852 -1.7647 -1.7572 -1.7216 -1.7210 -1.7045 -1.6463 -1.6349 -1.6274 -1.6153 -1.6121 -1.5961 -1.5798 -1.5496 -1.5471 -1.5328 -1.5213 -1.4881 -1.4836 -1.4809 -1.4748 -1.4340 -1.4092 -1.4026 -1.3806 -1.3262 -1.3240 -1.1905 -1.1868 -1.1634 -1.1557 -1.1314 -1.0686 -1.0621 -1.0269 -1.0125 -1.0076 -0.9536 -0.9407 -0.9404 -0.9105 -0.8776 -0.8709 -0.7397 -0.7317 -0.7194 -0.7161 -0.7131 -0.7112 -0.6964 -0.6429 -0.6328 -0.6171 -0.6148 -0.6097 -0.5493 -0.5262 -0.5256 -0.5055 -0.4251 -0.3959 -0.3934 -0.3376 -0.3158 -0.3091 -0.2945 -0.2637 -0.2568 -0.2471 -0.2268 -0.2229 -0.2146 -0.2006 -0.1854 -0.1602 -0.1571 -0.1545 -0.1491 -0.1474 -0.0632 -0.0581 -0.0546 -0.0374 -0.0222 -0.0065 -0.0042 0.0014 0.0084 0.0211 0.0254 0.0504 0.0526 0.0566 0.0713 0.0864 0.1154 0.1231 0.1251 0.1383 0.1510 0.1701 0.1794 0.1837 0.1961 0.2092 0.2635 0.3069 0.3115 0.3193 0.3363 0.3540 0.3545 0.3889 0.4087 0.4124 0.4223 0.4246 0.4250 0.4299 0.4338 0.4576 0.4628 0.5180 0.5644 0.5799 0.6197 0.6290 0.6321 0.6470 0.6539 0.6644 0.6685 0.6727 0.6794 0.6839 0.6878 0.7267 0.7526 0.7713 0.7847 0.7982 0.8359 0.8473 0.8494 0.8508 0.8606 0.9298 0.9376 0.9459 0.9495 0.9561 0.9883 1.0187 1.0245 1.0303 1.0688 1.0752 1.0794 1.0832 1.0911 1.0974 1.1006 1.1031 1.1279 1.1428 1.1483 1.1912 1.1979 1.2541 1.2548 1.2661 1.2703 1.2720 1.2795 1.3077 1.3245 1.3292 1.3308 1.3332 1.3447 1.3613 1.3709 1.3800 1.3904 1.3985 1.4362 1.4617 1.4860 1.4990 1.5152 1.5169 1.5634 1.5842 1.5860 1.5994 1.6121 1.6211 1.6241 1.6262 1.6456 1.6520 1.6537 1.6591 1.6646 1.6732 1.6856 1.7112 1.7225 1.7276 1.7346 1.7397 1.7427 1.7437 1.7529 1.7597 1.7629 1.7660 1.7728 1.7758 1.7805 1.8089 1.8444 1.8533 1.8558 1.9227 2.3371 2.4151 2.4475 2.4514 2.5795 2.9079 3.1153 3.1363 3.5567 3.5581 3.7734 3.8785 3.8963 3.9285 4.1461 4.1738 4.2524 4.2793 4.2969 4.4261 4.4327 4.4905 5.3746 5.4180 5.4836 5.5001 5.5167 5.5481 5.7085 5.9134 5.9200 6.0304 6.1509 6.4106 6.4381 6.4914 6.7025 6.7811 6.8037 6.8579 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5304 -13.4795 -7.3114 -6.8812 -6.7296 -5.9919 -5.7341 -4.4197 -3.8746 -3.8674 -3.8669 -3.8612 -3.1432 -3.0806 -3.0804 -3.0735 -2.9522 -2.6126 -2.2658 -2.2647 -2.2479 -2.2477 -2.1399 -2.0855 -2.0851 -2.0801 -2.0775 -2.0763 -2.0529 -2.0373 -2.0329 -2.0113 -2.0107 -1.9686 -1.5526 -1.5317 -1.4142 -1.3810 -1.3434 -1.3433 -1.3366 -1.3192 -1.3191 -1.2237 -1.2229 -1.2206 -1.1676 -1.0311 -1.0292 -1.0273 -1.0211 -1.0048 -0.9524 -0.9520 -0.9353 -0.8734 -0.7165 -0.7130 -0.7097 -0.7014 -0.5960 -0.5175 -0.5087 -0.5052 -0.5026 -0.5016 -0.4125 -0.4120 -0.4058 -0.4006 -0.3942 -0.3912 -0.3905 -0.3838 -0.3836 -0.3758 -0.3291 -0.3238 -0.3164 -0.2857 -0.2629 -0.2626 -0.2617 -0.2521 -0.1926 -0.1922 -0.1922 -0.1909 -0.0632 -0.0607 -0.0603 -0.0476 -0.0313 -0.0289 -0.0268 -0.0228 -0.0218 0.1438 0.1454 0.1739 0.1740 0.2284 0.2427 0.2473 0.2532 0.3071 0.3156 0.3315 0.3320 0.3572 0.3617 0.3642 0.3677 0.3744 0.4521 0.4588 0.4594 0.4617 0.4760 0.4788 0.5637 0.5777 0.5780 0.5833 0.5845 0.5874 0.5902 0.6457 0.6480 0.6577 0.6737 0.7776 0.7832 0.7905 0.8036 0.8048 0.8071 0.8168 0.8265 0.9152 0.9158 1.0011 1.0603 1.1229 1.1344 1.1403 1.1567 1.1618 1.1677 1.1719 1.1826 1.1833 1.1834 1.1843 1.2215 1.2235 1.2238 1.2462 1.2467 1.2639 1.2646 1.2746 1.3105 1.3436 1.3444 1.3469 1.3490 1.3600 1.3604 1.3840 1.4168 1.4204 1.4354 1.4598 1.4641 1.4687 1.4868 1.4902 1.4905 1.4955 1.5292 1.5445 1.5459 1.5489 1.5887 1.5897 1.5909 1.5997 1.6037 1.6231 1.6280 1.6381 1.6432 1.6743 1.6890 1.6899 1.6906 1.7044 1.7481 1.7548 1.7934 1.8021 1.8131 1.8248 1.8360 1.8925 1.9191 1.9275 1.9459 1.9537 1.9539 1.9557 1.9609 1.9613 1.9690 1.9710 1.9922 2.0354 2.0376 2.0405 2.0928 2.1264 2.1622 2.2390 2.2852 2.2872 2.3103 2.3362 2.3368 2.3381 2.3480 2.3562 2.3591 2.3622 2.3681 2.3731 2.3770 2.3906 2.3917 2.4181 2.4185 2.4701 2.4925 2.4929 2.4943 2.4972 2.4992 2.5104 2.5865 2.6153 2.6205 2.6213 2.6394 2.6416 2.6494 2.6515 2.6529 2.6622 2.7920 2.8212 2.8330 2.8572 2.9330 2.9601 3.0301 3.0421 3.0474 3.0747 3.2844 3.5038 3.5165 3.5211 3.5818 3.7442 3.7468 3.7493 3.7622 4.0202 4.0297 4.0376 4.1782 4.3088 5.1596 5.1728 5.2593 5.4058 5.4501 5.4738 5.7207 6.1046 6.5142 6.5358 6.7853 6.8027 6.8289 6.9289 7.0467 7.0536 7.0537 7.1113 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5304 -13.4795 -7.3141 -6.8620 -6.3937 -5.9571 -5.4329 -5.3607 -4.4750 -4.1103 -3.6035 -3.5988 -3.2541 -2.9665 -2.9031 -2.8931 -2.8926 -2.7237 -2.5826 -2.5004 -2.4978 -2.4439 -2.1076 -2.1021 -2.0788 -2.0576 -2.0243 -1.9310 -1.8917 -1.8438 -1.8329 -1.8242 -1.6834 -1.6623 -1.5099 -1.3941 -1.3847 -1.3773 -1.3717 -1.3505 -1.2695 -1.2342 -1.2319 -1.2287 -1.2148 -1.2052 -1.1561 -1.0371 -1.0239 -0.9753 -0.9674 -0.9542 -0.9352 -0.9325 -0.9272 -0.9208 -0.9163 -0.8657 -0.8619 -0.8433 -0.8327 -0.8241 -0.7586 -0.6566 -0.6323 -0.5584 -0.5353 -0.5110 -0.5000 -0.4918 -0.4782 -0.4418 -0.4371 -0.4142 -0.4011 -0.3920 -0.3863 -0.3785 -0.3529 -0.2809 -0.1698 -0.1485 -0.1463 -0.1196 -0.1119 -0.1099 -0.0901 -0.0756 -0.0328 -0.0264 -0.0227 -0.0031 0.0123 0.0149 0.0216 0.0243 0.1110 0.1137 0.1409 0.1652 0.2714 0.2825 0.2962 0.2987 0.3048 0.3104 0.3313 0.3347 0.3552 0.3619 0.3630 0.3666 0.4074 0.4335 0.4511 0.4773 0.4802 0.4813 0.5287 0.5375 0.5682 0.5721 0.5756 0.5792 0.6152 0.6313 0.6436 0.6461 0.6550 0.6768 0.7548 0.7741 0.7779 0.7990 0.8078 0.8129 0.8191 0.8523 0.9195 0.9227 0.9242 0.9686 0.9724 0.9763 0.9823 0.9899 1.0095 1.0131 1.0255 1.0318 1.0381 1.0651 1.0779 1.0871 1.1021 1.1729 1.1740 1.1892 1.1953 1.1987 1.2154 1.2441 1.2458 1.2516 1.2580 1.2687 1.3391 1.3424 1.3465 1.3705 1.3841 1.3904 1.4053 1.4142 1.4435 1.4572 1.4856 1.5268 1.5408 1.5438 1.5504 1.5627 1.5870 1.6279 1.6411 1.6446 1.6624 1.6667 1.6807 1.7050 1.7109 1.7381 1.7597 1.7895 1.7930 1.8239 1.8348 1.8358 1.8451 1.8715 1.8942 1.8960 1.9063 1.9353 1.9379 1.9613 1.9630 1.9821 2.0040 2.0096 2.0252 2.0285 2.0322 2.0403 2.0442 2.0477 2.0574 2.0854 2.1297 2.1320 2.1776 2.1797 2.1871 2.1910 2.2027 2.2238 2.2290 2.2343 2.2402 2.2515 2.2563 2.2611 2.2722 2.2790 2.2909 2.3112 2.3432 2.3494 2.3599 2.3824 2.3970 2.4064 2.4085 2.4172 2.4199 2.4287 2.4372 2.4627 2.4655 2.4988 2.5040 2.5073 2.5241 2.5768 2.6233 2.6477 2.6531 2.6946 2.7485 2.7526 2.7649 2.7767 2.7816 2.8786 2.8907 2.8939 2.9483 2.9872 3.1146 3.2841 3.6414 3.7066 3.8001 3.9629 3.9756 3.9985 4.1981 4.4302 4.8089 4.9050 5.0696 5.1914 5.2761 5.2894 5.3750 5.4350 5.5442 5.7411 5.9063 6.1563 6.3196 6.4615 6.7230 6.8540 6.8904 7.0102 7.0499 7.1241 7.3496 7.4079 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5303 -13.4805 -7.3134 -6.8607 -6.0616 -5.9186 -5.1171 -5.0478 -5.0450 -4.2058 -4.1982 -4.1488 -3.8294 -3.4521 -3.1072 -3.0475 -2.6892 -2.5240 -2.3708 -2.2812 -2.2638 -1.8802 -1.8664 -1.8644 -1.8558 -1.8391 -1.8005 -1.7846 -1.7774 -1.7513 -1.7390 -1.6996 -1.6580 -1.6285 -1.3788 -1.3756 -1.3676 -1.3554 -1.3374 -1.3343 -1.2554 -1.2514 -1.2121 -1.1875 -1.1804 -1.1660 -1.1552 -1.1354 -1.1208 -1.1163 -1.1068 -1.0757 -1.0036 -1.0022 -0.9780 -0.9580 -0.9378 -0.9245 -0.9174 -0.8485 -0.7998 -0.7978 -0.7924 -0.7512 -0.7488 -0.7136 -0.6638 -0.6115 -0.6044 -0.5600 -0.4885 -0.4839 -0.4612 -0.4393 -0.4351 -0.3941 -0.3913 -0.3835 -0.3346 -0.3121 -0.2818 -0.2405 -0.2388 -0.2288 -0.1822 -0.1702 -0.0898 -0.0873 -0.0326 -0.0323 0.0003 0.0025 0.0512 0.0516 0.1298 0.1670 0.1949 0.2003 0.2075 0.2211 0.2353 0.2401 0.2591 0.2612 0.2850 0.3388 0.3520 0.3543 0.3583 0.3744 0.3792 0.3828 0.3848 0.3936 0.4348 0.4432 0.4915 0.5691 0.5808 0.5842 0.6056 0.6092 0.6365 0.6481 0.6527 0.6664 0.6694 0.6709 0.6955 0.7031 0.7572 0.7622 0.7831 0.7948 0.8017 0.8127 0.8205 0.8219 0.8254 0.8499 0.8582 0.9201 0.9461 0.9536 0.9595 0.9664 0.9768 0.9858 0.9940 0.9972 1.0039 1.0327 1.0369 1.0517 1.0847 1.0894 1.0926 1.1159 1.2032 1.2153 1.2477 1.2510 1.2721 1.2779 1.2905 1.2965 1.2995 1.3055 1.3192 1.3435 1.3451 1.4002 1.4036 1.4199 1.4219 1.4333 1.4597 1.4889 1.4930 1.4942 1.4983 1.5542 1.5610 1.5631 1.5672 1.5833 1.5898 1.6604 1.7016 1.7023 1.7083 1.7102 1.7258 1.7485 1.7541 1.7576 1.7696 1.7765 1.7816 1.8019 1.8040 1.8466 1.8736 1.8894 1.8934 1.9271 1.9296 1.9365 1.9669 1.9859 1.9905 1.9927 2.0009 2.0048 2.0258 2.0317 2.0390 2.0500 2.0707 2.0741 2.0972 2.1341 2.1376 2.1555 2.2098 2.2227 2.2400 2.2660 2.2877 2.3127 2.3180 2.3274 2.3378 2.3434 2.3517 2.3671 2.3695 2.3708 2.3741 2.3853 2.4075 2.4539 2.4591 2.4671 2.4757 2.4863 2.4938 2.4970 2.5050 2.5124 2.5147 2.5288 2.5356 2.5482 2.5523 2.5741 2.5797 2.6219 2.6310 2.6464 2.8585 2.8749 2.9875 2.9881 3.0067 3.2885 3.5561 3.5798 4.0076 4.0160 4.0618 4.1990 4.2735 4.2902 4.4510 4.4957 4.5128 4.5198 4.5272 4.6844 4.6983 4.7387 5.4775 5.5638 5.6909 5.7301 5.7519 5.7577 5.8493 6.1294 6.1857 6.1912 6.2529 6.5724 6.6341 6.6720 6.7509 6.8164 6.9806 7.0052 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5303 -13.4806 -7.3110 -6.8649 -6.3926 -5.9396 -5.4359 -5.3641 -4.4807 -4.1148 -3.6000 -3.5988 -3.2697 -2.9447 -2.9045 -2.8929 -2.8910 -2.7359 -2.5773 -2.5004 -2.4975 -2.4362 -2.1075 -2.1024 -2.0785 -2.0593 -2.0341 -1.9321 -1.8896 -1.8443 -1.8304 -1.8206 -1.6832 -1.6630 -1.5076 -1.3944 -1.3863 -1.3790 -1.3707 -1.3540 -1.2696 -1.2350 -1.2329 -1.2290 -1.2130 -1.2049 -1.1570 -1.0366 -1.0248 -0.9758 -0.9673 -0.9534 -0.9362 -0.9327 -0.9273 -0.9204 -0.9154 -0.8655 -0.8610 -0.8438 -0.8305 -0.8257 -0.7597 -0.6567 -0.6330 -0.5545 -0.5338 -0.5129 -0.5021 -0.4931 -0.4792 -0.4396 -0.4380 -0.4171 -0.3991 -0.3917 -0.3859 -0.3821 -0.3515 -0.2799 -0.1692 -0.1486 -0.1465 -0.1194 -0.1119 -0.1102 -0.0909 -0.0752 -0.0330 -0.0253 -0.0228 -0.0031 0.0138 0.0146 0.0194 0.0251 0.1115 0.1138 0.1403 0.1665 0.2719 0.2825 0.2955 0.2992 0.3060 0.3095 0.3291 0.3352 0.3574 0.3597 0.3625 0.3665 0.4107 0.4322 0.4555 0.4782 0.4804 0.4816 0.5277 0.5362 0.5688 0.5703 0.5757 0.5801 0.6153 0.6295 0.6430 0.6471 0.6545 0.6744 0.7529 0.7742 0.7780 0.7983 0.8080 0.8172 0.8184 0.8523 0.9200 0.9225 0.9248 0.9556 0.9695 0.9799 0.9815 0.9903 1.0119 1.0149 1.0256 1.0277 1.0393 1.0639 1.0801 1.0938 1.1006 1.1704 1.1807 1.1906 1.1933 1.1994 1.2155 1.2430 1.2447 1.2465 1.2623 1.2686 1.3370 1.3387 1.3504 1.3708 1.3836 1.3903 1.4068 1.4186 1.4433 1.4564 1.4864 1.5265 1.5392 1.5445 1.5523 1.5619 1.5873 1.6240 1.6411 1.6417 1.6603 1.6695 1.6795 1.7051 1.7107 1.7380 1.7612 1.7900 1.7930 1.8158 1.8341 1.8361 1.8453 1.8701 1.8935 1.8953 1.9077 1.9344 1.9380 1.9596 1.9635 1.9790 2.0039 2.0089 2.0250 2.0276 2.0300 2.0390 2.0448 2.0480 2.0619 2.0864 2.1248 2.1390 2.1777 2.1798 2.1875 2.1910 2.2034 2.2226 2.2285 2.2331 2.2416 2.2478 2.2588 2.2646 2.2694 2.2786 2.2911 2.3116 2.3429 2.3493 2.3565 2.3826 2.3968 2.4065 2.4087 2.4171 2.4198 2.4289 2.4368 2.4627 2.4673 2.4989 2.5044 2.5089 2.5241 2.5751 2.6235 2.6480 2.6542 2.6948 2.7473 2.7538 2.7652 2.7773 2.7800 2.8731 2.8903 2.8964 2.9447 2.9935 3.1094 3.2864 3.6535 3.6917 3.7996 3.9402 3.9703 3.9963 4.1868 4.4295 4.8279 4.8858 5.0591 5.1916 5.2721 5.2840 5.2986 5.4690 5.5550 5.7316 5.9125 6.1574 6.3046 6.4396 6.7144 6.8533 6.8958 6.9923 7.0726 7.1881 7.3373 7.3998 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5302 -13.4804 -7.3134 -6.8604 -6.0613 -5.9194 -5.1184 -5.0489 -5.0430 -4.2064 -4.1948 -4.1494 -3.8317 -3.4544 -3.1005 -3.0451 -2.7032 -2.5215 -2.3670 -2.2815 -2.2611 -1.8784 -1.8672 -1.8648 -1.8558 -1.8423 -1.8002 -1.7845 -1.7769 -1.7517 -1.7385 -1.6975 -1.6580 -1.6284 -1.3787 -1.3758 -1.3675 -1.3553 -1.3376 -1.3337 -1.2564 -1.2458 -1.2180 -1.1880 -1.1803 -1.1659 -1.1583 -1.1354 -1.1211 -1.1162 -1.1071 -1.0732 -1.0037 -1.0018 -0.9784 -0.9563 -0.9375 -0.9246 -0.9186 -0.8483 -0.7997 -0.7979 -0.7924 -0.7514 -0.7486 -0.7134 -0.6638 -0.6119 -0.6041 -0.5594 -0.4878 -0.4819 -0.4607 -0.4403 -0.4349 -0.3950 -0.3910 -0.3889 -0.3347 -0.3115 -0.2857 -0.2410 -0.2394 -0.2291 -0.1849 -0.1596 -0.0900 -0.0855 -0.0336 -0.0311 0.0006 0.0023 0.0513 0.0515 0.1275 0.1672 0.1951 0.1999 0.2077 0.2218 0.2356 0.2402 0.2590 0.2615 0.2849 0.3382 0.3529 0.3533 0.3580 0.3745 0.3798 0.3829 0.3847 0.3934 0.4351 0.4431 0.4914 0.5691 0.5811 0.5844 0.6049 0.6103 0.6356 0.6486 0.6533 0.6661 0.6694 0.6711 0.6953 0.7030 0.7564 0.7630 0.7827 0.7941 0.8028 0.8120 0.8209 0.8220 0.8258 0.8495 0.8560 0.9186 0.9461 0.9539 0.9602 0.9676 0.9741 0.9867 0.9953 0.9971 1.0039 1.0344 1.0394 1.0503 1.0845 1.0895 1.0927 1.1161 1.2006 1.2162 1.2477 1.2505 1.2677 1.2816 1.2906 1.2966 1.2991 1.3049 1.3233 1.3435 1.3452 1.3990 1.4010 1.4203 1.4224 1.4338 1.4594 1.4888 1.4936 1.4945 1.4980 1.5533 1.5609 1.5632 1.5668 1.5836 1.5881 1.6569 1.7010 1.7047 1.7079 1.7102 1.7232 1.7497 1.7551 1.7575 1.7722 1.7757 1.7814 1.8007 1.8061 1.8474 1.8737 1.8899 1.8938 1.9293 1.9335 1.9354 1.9671 1.9864 1.9894 1.9932 2.0003 2.0031 2.0172 2.0372 2.0399 2.0502 2.0669 2.0755 2.0972 2.1346 2.1380 2.1551 2.2109 2.2228 2.2401 2.2651 2.2880 2.3125 2.3190 2.3276 2.3393 2.3430 2.3517 2.3671 2.3693 2.3710 2.3729 2.3853 2.4076 2.4545 2.4594 2.4669 2.4759 2.4858 2.4940 2.4966 2.5049 2.5127 2.5151 2.5286 2.5355 2.5484 2.5528 2.5721 2.5797 2.6220 2.6310 2.6445 2.8592 2.8781 2.9857 2.9878 3.0061 3.2846 3.5570 3.5787 4.0081 4.0159 4.0666 4.2101 4.2761 4.2900 4.4582 4.4982 4.5039 4.5254 4.5266 4.6797 4.6980 4.7194 5.4807 5.5539 5.7107 5.7349 5.7505 5.7610 5.8755 6.1104 6.1859 6.1920 6.2549 6.5164 6.6330 6.6542 6.7538 6.8518 6.9944 7.0045 the Fermi energy is 2.3014 ev ! total energy = -4875.93788108 Ry Harris-Foulkes estimate = -4875.93788108 Ry estimated scf accuracy < 7.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70725.35448755 Ry hartree contribution = 35899.31941472 Ry xc contribution = -2022.10352402 Ry ewald contribution = 31974.51881570 Ry Dispersion Correction = -2.25667267 Ry smearing contrib. (-TS) = -0.06142726 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 52 iterations negative rho (up, down): 6.216E-04 4.916E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000556 0.00033155 0.00786536 atom 2 type 1 force = -0.00037064 -0.00001282 0.00781493 atom 3 type 1 force = -0.00008014 0.00003372 0.00617786 atom 4 type 1 force = 0.00003466 -0.00003999 0.00733106 atom 5 type 1 force = 0.00020331 0.00002833 -0.01408144 atom 6 type 1 force = 0.00005317 -0.00012209 -0.01413319 atom 7 type 1 force = -0.00047759 0.00013282 -0.00054058 atom 8 type 1 force = -0.00006586 -0.00023322 -0.00056671 atom 9 type 1 force = 0.00008850 0.00028070 -0.00000863 atom 10 type 1 force = 0.00016906 0.00032084 0.00043030 atom 11 type 1 force = 0.00018695 0.00028637 -0.00059507 atom 12 type 1 force = -0.00022761 -0.00003566 -0.00006762 atom 13 type 1 force = -0.00001883 -0.00037492 0.00784043 atom 14 type 1 force = 0.00028194 0.00001651 0.00783526 atom 15 type 1 force = -0.00009265 -0.00007481 0.00618077 atom 16 type 1 force = 0.00005171 0.00005734 0.00627659 atom 17 type 1 force = 0.00007799 -0.00032248 -0.01404858 atom 18 type 1 force = 0.00022894 -0.00042969 -0.01369807 atom 19 type 1 force = 0.00058397 0.00021008 0.00010248 atom 20 type 1 force = -0.00008253 0.00012285 -0.00002980 atom 21 type 1 force = 0.00040941 0.00055238 -0.00040506 atom 22 type 1 force = -0.00009090 -0.00053612 -0.00026097 atom 23 type 1 force = 0.00053327 -0.00013068 -0.00028666 atom 24 type 1 force = -0.00015477 -0.00048758 0.00012772 atom 25 type 1 force = 0.00000598 -0.00029273 0.00785981 atom 26 type 1 force = 0.00038309 0.00000841 0.00781548 atom 27 type 1 force = 0.00007559 0.00004275 0.00621584 atom 28 type 1 force = -0.00000997 -0.00003355 0.00624122 atom 29 type 1 force = 0.00019557 -0.00032561 -0.01343541 atom 30 type 1 force = 0.00029889 -0.00014294 -0.01394869 atom 31 type 1 force = 0.00004825 -0.00015220 -0.00037738 atom 32 type 1 force = -0.00027133 0.00035446 -0.00047110 atom 33 type 1 force = -0.00011503 0.00034371 0.00026283 atom 34 type 1 force = 0.00004232 0.00016795 0.00036363 atom 35 type 1 force = -0.00029903 -0.00065754 0.00068427 atom 36 type 1 force = 0.00017258 0.00023712 0.00016916 atom 37 type 1 force = 0.00000655 0.00026311 0.00780349 atom 38 type 1 force = -0.00026042 0.00002399 0.00784899 atom 39 type 1 force = 0.00008188 -0.00007912 0.00616479 atom 40 type 1 force = -0.00004511 0.00003875 0.00632127 atom 41 type 1 force = -0.00001453 -0.00037443 -0.01353247 atom 42 type 1 force = 0.00021121 -0.00032207 -0.01352074 atom 43 type 1 force = 0.00020581 -0.00023643 -0.00033017 atom 44 type 1 force = -0.00020377 0.00008100 -0.00074857 atom 45 type 1 force = -0.00034361 -0.00024417 -0.00075324 atom 46 type 1 force = -0.00016082 -0.00015315 -0.00065253 atom 47 type 1 force = -0.00075940 0.00080325 -0.00007540 atom 48 type 1 force = 0.00000298 0.00019282 0.00062756 atom 49 type 2 force = -0.00000588 -0.00052190 0.00092769 atom 50 type 2 force = 0.00009749 0.00007612 0.00016673 atom 51 type 3 force = -0.00020079 0.00036580 -0.00006584 atom 52 type 3 force = -0.00083319 0.00177592 0.00012534 atom 53 type 3 force = -0.00017438 -0.00076875 -0.00060455 atom 54 type 3 force = 0.00062214 -0.00004401 -0.00034240 Total force = 0.004049 Total SCF correction = 0.000019 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.216E-04 4.916E-04 total stress (Ry/bohr**3) (kbar) P= -27.92 -0.00024970 0.00000006 -0.00000126 -36.73 0.01 -0.19 0.00000006 -0.00025114 0.00000174 0.01 -36.94 0.26 -0.00000126 0.00000174 -0.00006846 -0.19 0.26 -10.07 number of scf cycles = 91 number of bfgs steps = 90 energy old = -4875.9378494243 Ry energy new = -4875.9378810756 Ry CASE: energy _new < energy _old new trust radius = 0.0324875007 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.767197733 3.515951311 5.208429625 Ni 3.520021038 1.759191320 5.207635388 Ni 3.520050950 3.498815662 6.932233708 Ni 1.780055341 1.759267587 6.930414488 Ni 1.747717132 3.529862227 8.602796099 Ni 3.532211867 1.765385301 8.702076390 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.764599399 7.034005573 5.207662962 Ni 3.520866408 5.274704036 5.206454404 Ni 3.518868461 7.044295072 6.928850727 Ni 1.771800759 5.271385027 6.912578652 Ni 1.739643864 7.018513998 8.584643037 Ni 3.525238360 5.281210743 8.598566001 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.277105538 3.515946692 5.209285614 Ni 7.038606319 1.759897710 5.205041715 Ni 7.042186919 3.509360976 6.910628320 Ni 5.262986543 1.758837935 6.921214703 Ni 5.297374164 3.531118314 8.585840738 Ni 7.031273295 1.754719697 8.588757863 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.276649991 7.034874305 5.207837844 Ni 7.037931554 5.274175481 5.207381479 Ni 7.041521512 7.037034456 6.902970908 Ni 5.274218735 5.271405928 6.907640816 Ni 5.306363291 7.010404976 8.574547547 Ni 7.038642934 5.272289243 8.589582790 N 3.563167519 1.523546378 10.691986027 N 2.341414238 1.906441697 11.392372182 H 4.333885956 2.081809636 11.073556503 H 3.793549336 0.525630862 10.821932461 H 2.212874542 1.273938727 12.191787380 H 1.577774535 1.722842108 10.720671238 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001031 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001031 negative rho (up, down): 6.211E-04 4.949E-04 total cpu time spent up to now is 21030.5 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.11E-08, avg # of iterations = 1.2 negative rho (up, down): 6.331E-04 4.864E-04 total cpu time spent up to now is 21054.1 secs total energy = -4875.93785716 Ry Harris-Foulkes estimate = -4875.93791074 Ry estimated scf accuracy < 0.00025462 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 2.1 negative rho (up, down): 6.349E-04 4.867E-04 total cpu time spent up to now is 21062.0 secs total energy = -4875.93711301 Ry Harris-Foulkes estimate = -4875.93865591 Ry estimated scf accuracy < 0.16691595 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 1.6 negative rho (up, down): 6.379E-04 4.882E-04 total cpu time spent up to now is 21069.4 secs total energy = -4875.93780880 Ry Harris-Foulkes estimate = -4875.93797608 Ry estimated scf accuracy < 0.00958141 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 1.0 negative rho (up, down): 6.397E-04 4.898E-04 total cpu time spent up to now is 21076.5 secs total energy = -4875.93788139 Ry Harris-Foulkes estimate = -4875.93791186 Ry estimated scf accuracy < 0.00082624 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 1.0 negative rho (up, down): 6.306E-04 4.877E-04 total cpu time spent up to now is 21083.6 secs total energy = -4875.93789205 Ry Harris-Foulkes estimate = -4875.93790344 Ry estimated scf accuracy < 0.00017368 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 2.0 negative rho (up, down): 6.243E-04 4.895E-04 total cpu time spent up to now is 21091.4 secs total energy = -4875.93788113 Ry Harris-Foulkes estimate = -4875.93792030 Ry estimated scf accuracy < 0.00074823 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 2.0 negative rho (up, down): 6.239E-04 4.894E-04 total cpu time spent up to now is 21099.2 secs total energy = -4875.93790035 Ry Harris-Foulkes estimate = -4875.93790511 Ry estimated scf accuracy < 0.00007628 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 1.0 negative rho (up, down): 6.233E-04 4.897E-04 total cpu time spent up to now is 21106.4 secs total energy = -4875.93790303 Ry Harris-Foulkes estimate = -4875.93790383 Ry estimated scf accuracy < 0.00001364 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 1.3 negative rho (up, down): 6.221E-04 4.909E-04 total cpu time spent up to now is 21113.9 secs total energy = -4875.93790295 Ry Harris-Foulkes estimate = -4875.93790507 Ry estimated scf accuracy < 0.00004329 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 2.0 negative rho (up, down): 6.226E-04 4.901E-04 total cpu time spent up to now is 21121.7 secs total energy = -4875.93790344 Ry Harris-Foulkes estimate = -4875.93790477 Ry estimated scf accuracy < 0.00001504 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.910E-04 total cpu time spent up to now is 21128.9 secs total energy = -4875.93790422 Ry Harris-Foulkes estimate = -4875.93790456 Ry estimated scf accuracy < 0.00000829 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.0 negative rho (up, down): 6.219E-04 4.907E-04 total cpu time spent up to now is 21136.8 secs total energy = -4875.93790348 Ry Harris-Foulkes estimate = -4875.93790517 Ry estimated scf accuracy < 0.00008828 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 1.0 negative rho (up, down): 6.215E-04 4.911E-04 total cpu time spent up to now is 21143.9 secs total energy = -4875.93790329 Ry Harris-Foulkes estimate = -4875.93790574 Ry estimated scf accuracy < 0.00024968 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 1.0 negative rho (up, down): 6.214E-04 4.912E-04 total cpu time spent up to now is 21151.0 secs total energy = -4875.93790441 Ry Harris-Foulkes estimate = -4875.93790478 Ry estimated scf accuracy < 0.00001438 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 1.0 negative rho (up, down): 6.212E-04 4.914E-04 total cpu time spent up to now is 21158.0 secs total energy = -4875.93790457 Ry Harris-Foulkes estimate = -4875.93790475 Ry estimated scf accuracy < 0.00000420 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.49E-10, avg # of iterations = 1.0 negative rho (up, down): 6.213E-04 4.913E-04 total cpu time spent up to now is 21165.1 secs total energy = -4875.93790463 Ry Harris-Foulkes estimate = -4875.93790471 Ry estimated scf accuracy < 0.00000096 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.915E-04 total cpu time spent up to now is 21172.3 secs total energy = -4875.93790463 Ry Harris-Foulkes estimate = -4875.93790474 Ry estimated scf accuracy < 0.00000219 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.915E-04 total cpu time spent up to now is 21179.5 secs total energy = -4875.93790469 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 2.3 negative rho (up, down): 6.210E-04 4.915E-04 total cpu time spent up to now is 21187.8 secs total energy = -4875.93790469 Ry Harris-Foulkes estimate = -4875.93790471 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 2.9 negative rho (up, down): 6.210E-04 4.915E-04 total cpu time spent up to now is 21196.3 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790471 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.915E-04 total cpu time spent up to now is 21203.5 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790471 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.915E-04 total cpu time spent up to now is 21210.7 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790471 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21217.9 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790471 Ry estimated scf accuracy < 0.00000074 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.915E-04 total cpu time spent up to now is 21225.0 secs total energy = -4875.93790469 Ry Harris-Foulkes estimate = -4875.93790471 Ry estimated scf accuracy < 0.00000083 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21232.1 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790471 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21239.1 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21246.3 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21253.5 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.01E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21260.5 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21267.7 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21274.7 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21282.1 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21289.2 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21296.3 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21303.5 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.95E-12, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21310.8 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21318.0 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21325.1 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 4.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.50E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21332.1 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.28E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21339.2 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.28E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21346.5 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 8.4E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21353.8 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21360.9 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21368.0 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21375.0 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.69E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21382.0 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 6.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21389.1 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 9.6E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21396.2 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.38E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21403.3 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 6.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21410.3 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.36E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21417.4 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 5.7E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 52 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21424.6 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 6.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 53 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21431.7 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 6.6E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 54 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21438.8 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 5.8E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 55 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21445.9 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 56 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.15E-13, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.914E-04 total cpu time spent up to now is 21453.0 secs total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 57 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.212E-04 4.913E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7307 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7315 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6625 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6659 constr: 0.0000 atom: 5 charge: 7.6874 magn: 0.6273 constr: 0.0000 atom: 6 charge: 7.6873 magn: 0.6317 constr: 0.0000 atom: 7 charge: 7.6934 magn: 0.6207 constr: 0.0000 atom: 8 charge: 7.6934 magn: 0.6320 constr: 0.0000 atom: 9 charge: 7.6874 magn: 0.6441 constr: 0.0000 atom: 10 charge: 7.6875 magn: 0.6468 constr: 0.0000 atom: 11 charge: 7.6796 magn: 0.7176 constr: 0.0000 atom: 12 charge: 7.6622 magn: 0.5899 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6622 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6553 constr: 0.0000 atom: 17 charge: 7.6873 magn: 0.6283 constr: 0.0000 atom: 18 charge: 7.6874 magn: 0.6187 constr: 0.0000 atom: 19 charge: 7.6925 magn: 0.6203 constr: 0.0000 atom: 20 charge: 7.6929 magn: 0.6327 constr: 0.0000 atom: 21 charge: 7.6871 magn: 0.6543 constr: 0.0000 atom: 22 charge: 7.6900 magn: 0.6475 constr: 0.0000 atom: 23 charge: 7.6774 magn: 0.7057 constr: 0.0000 atom: 24 charge: 7.6794 magn: 0.7034 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7327 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7311 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6624 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6566 constr: 0.0000 atom: 29 charge: 7.6873 magn: 0.6193 constr: 0.0000 atom: 30 charge: 7.6872 magn: 0.6323 constr: 0.0000 atom: 31 charge: 7.6936 magn: 0.6194 constr: 0.0000 atom: 32 charge: 7.6925 magn: 0.6348 constr: 0.0000 atom: 33 charge: 7.6896 magn: 0.6467 constr: 0.0000 atom: 34 charge: 7.6895 magn: 0.6442 constr: 0.0000 atom: 35 charge: 7.6823 magn: 0.7118 constr: 0.0000 atom: 36 charge: 7.6765 magn: 0.6886 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7336 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7325 constr: 0.0000 atom: 39 charge: 7.6807 magn: 0.6617 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6543 constr: 0.0000 atom: 41 charge: 7.6873 magn: 0.6206 constr: 0.0000 atom: 42 charge: 7.6873 magn: 0.6205 constr: 0.0000 atom: 43 charge: 7.6934 magn: 0.6179 constr: 0.0000 atom: 44 charge: 7.6927 magn: 0.6335 constr: 0.0000 atom: 45 charge: 7.6904 magn: 0.6467 constr: 0.0000 atom: 46 charge: 7.6915 magn: 0.6464 constr: 0.0000 atom: 47 charge: 7.6747 magn: 0.7040 constr: 0.0000 atom: 48 charge: 7.6763 magn: 0.7182 constr: 0.0000 atom: 49 charge: 0.8286 magn: 0.0036 constr: 0.0000 atom: 50 charge: 0.2642 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.2007 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.6178 magn: 0.0010 constr: 0.0000 atom: 53 charge: 0.0723 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.1757 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 21460.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5384 -13.4810 -7.3124 -6.8754 -6.6859 -5.9765 -5.6945 -4.3883 -3.8698 -3.8598 -3.8597 -3.8532 -3.1763 -3.1026 -3.1021 -3.0949 -3.0036 -2.7284 -2.6064 -2.5994 -2.5944 -2.5928 -2.4185 -2.3891 -2.3869 -2.3344 -2.3339 -2.3212 -2.2807 -2.2804 -2.1944 -2.1935 -2.1915 -2.1160 -1.9412 -1.9297 -1.9265 -1.8900 -1.8899 -1.7174 -1.6556 -1.6547 -1.6542 -1.5893 -1.5406 -1.5399 -1.5369 -1.5189 -1.5178 -1.5032 -1.3978 -1.3962 -1.3892 -1.3865 -1.3714 -1.3621 -1.1936 -1.1008 -1.0999 -1.0985 -1.0942 -1.0936 -1.0930 -1.0868 -1.0846 -0.9567 -0.9531 -0.9523 -0.9481 -0.9473 -0.9455 -0.9339 -0.9334 -0.9286 -0.9210 -0.8721 -0.8689 -0.8681 -0.8642 -0.8450 -0.8438 -0.8428 -0.8184 -0.7452 -0.7451 -0.7440 -0.7412 -0.6674 -0.6083 -0.5719 -0.5690 -0.5672 -0.5433 -0.5137 -0.5116 -0.5087 -0.4860 -0.3782 -0.3759 -0.3724 -0.3690 -0.3419 -0.3194 -0.3158 -0.3032 -0.2894 -0.2310 -0.2221 -0.2177 -0.2155 -0.2129 -0.2059 -0.2047 -0.2041 -0.1494 -0.1466 -0.1459 -0.1364 -0.1052 -0.0983 -0.0972 -0.0871 -0.0850 0.0004 0.0065 0.0154 0.0156 0.0223 0.0282 0.0463 0.0632 0.1632 0.1646 0.1678 0.1887 0.2042 0.2044 0.3573 0.3610 0.3728 0.3835 0.4039 0.4509 0.4662 0.4668 0.4669 0.4671 0.4769 0.4859 0.5240 0.5253 0.5300 0.5402 0.5509 0.5576 0.5583 0.5736 0.5776 0.6368 0.6378 0.6587 0.6858 0.6876 0.6925 0.7234 0.7431 0.7437 0.7451 0.7563 0.7750 0.7813 0.7816 0.7828 0.7867 0.8140 0.8168 0.8467 0.8496 0.8601 0.8738 0.8753 0.8758 0.8847 0.8875 0.9383 0.9575 0.9584 0.9608 0.9809 0.9859 0.9868 0.9955 1.0109 1.0380 1.0400 1.0415 1.0479 1.1031 1.1379 1.1498 1.1575 1.1907 1.1945 1.2107 1.2110 1.2163 1.2168 1.2192 1.2208 1.2231 1.2294 1.3190 1.3706 1.3754 1.3832 1.3921 1.4092 1.4122 1.4141 1.4399 1.4756 1.4876 1.5244 1.5263 1.5535 1.5608 1.5612 1.5624 1.5734 1.5777 1.5788 1.6158 1.6167 1.6365 1.6467 1.6492 1.7072 1.7110 1.7152 1.7271 1.7287 1.7322 1.7374 1.7412 1.7448 1.7454 1.7645 1.8378 1.8396 1.8434 1.8450 1.8554 1.8563 1.8618 1.8634 1.8851 1.8863 1.9464 2.1221 2.1238 2.4586 2.4659 2.4692 2.5104 2.5175 2.5201 2.5345 2.6324 3.0884 3.1009 3.1024 3.1151 3.2001 3.2461 3.2598 3.2762 3.2798 3.5889 3.5983 3.6059 3.8164 4.2822 5.1273 5.1378 5.1613 5.1850 5.2219 5.2755 5.5051 6.1126 6.4010 6.5582 6.7008 6.7141 6.7275 6.8265 6.8544 6.8546 6.9052 7.0432 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5384 -13.4809 -7.3150 -6.8616 -6.3460 -5.9478 -5.3885 -5.3181 -4.4422 -4.0853 -3.6129 -3.6075 -3.2631 -3.0364 -2.9854 -2.9751 -2.9642 -2.8107 -2.7200 -2.7111 -2.6668 -2.6207 -2.4275 -2.4109 -2.3708 -2.2878 -2.2549 -2.2108 -2.2038 -2.0959 -2.0786 -2.0706 -2.0547 -2.0160 -1.8748 -1.8264 -1.8101 -1.7863 -1.7763 -1.7472 -1.7314 -1.7248 -1.7134 -1.6227 -1.5918 -1.5292 -1.4987 -1.4944 -1.4918 -1.4866 -1.4761 -1.4566 -1.4363 -1.3935 -1.3905 -1.3770 -1.3481 -1.3381 -1.3115 -1.2988 -1.2954 -1.2826 -1.2292 -1.2171 -1.2047 -1.1282 -1.0463 -1.0408 -0.9714 -0.9655 -0.9266 -0.9199 -0.9165 -0.9138 -0.9055 -0.9020 -0.8992 -0.8890 -0.8452 -0.7367 -0.7298 -0.6906 -0.6853 -0.6578 -0.6355 -0.6245 -0.6118 -0.5709 -0.5493 -0.5349 -0.5148 -0.5135 -0.5111 -0.4963 -0.4861 -0.4674 -0.4574 -0.4471 -0.4037 -0.3735 -0.3677 -0.3002 -0.2612 -0.2592 -0.2382 -0.2363 -0.2313 -0.2233 -0.2066 -0.2059 -0.2028 -0.1905 -0.1552 -0.1402 -0.1139 -0.0944 -0.0879 -0.0640 -0.0606 -0.0292 -0.0240 -0.0079 -0.0017 0.0027 0.0044 0.0103 0.0436 0.0571 0.1057 0.1165 0.1284 0.1313 0.1401 0.1508 0.1622 0.1644 0.1910 0.1950 0.2098 0.3035 0.3114 0.3325 0.3387 0.3555 0.3589 0.3669 0.3741 0.3759 0.3782 0.4017 0.4102 0.4148 0.4447 0.4463 0.5105 0.5697 0.5712 0.5879 0.5976 0.6033 0.6160 0.6173 0.6265 0.6273 0.6316 0.6402 0.6541 0.6771 0.7591 0.7706 0.7773 0.7788 0.8191 0.8261 0.8329 0.8394 0.8956 0.9011 0.9020 0.9176 0.9327 0.9504 0.9770 0.9952 0.9988 1.0229 1.0258 1.0363 1.0857 1.1003 1.1223 1.1276 1.1325 1.1455 1.1580 1.1598 1.1704 1.1833 1.1894 1.1977 1.2125 1.2276 1.2511 1.2580 1.2605 1.2680 1.2726 1.2814 1.2942 1.3506 1.3578 1.3701 1.3747 1.3827 1.3866 1.3903 1.3967 1.4257 1.4434 1.4456 1.4741 1.4757 1.4808 1.4839 1.5215 1.5442 1.5474 1.5531 1.5546 1.5596 1.5739 1.5785 1.5822 1.5929 1.6011 1.6056 1.6192 1.6363 1.6408 1.6586 1.6608 1.6669 1.6702 1.6737 1.6784 1.7002 1.7027 1.7380 1.7428 1.7473 1.7490 1.7597 1.7814 1.8409 1.8588 1.8654 1.8971 1.9000 1.9606 2.1374 2.1427 2.1834 2.1904 2.3410 2.3430 2.3847 2.4218 2.4273 2.6119 2.8179 3.3690 3.4236 3.5750 3.6059 3.6287 3.7250 3.9239 4.0608 4.5935 4.6745 4.9393 4.9470 4.9645 5.0058 5.1905 5.2325 5.3700 5.5845 5.7405 6.0393 6.2688 6.4540 6.5290 6.7526 6.8552 6.9006 6.9611 7.0409 7.1829 7.2218 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5383 -13.4819 -7.3143 -6.8606 -6.0218 -5.9050 -5.0767 -5.0110 -5.0079 -4.1898 -4.1810 -4.1398 -3.8185 -3.5036 -3.1594 -3.0985 -2.8294 -2.6718 -2.5049 -2.4522 -2.4352 -2.2087 -2.1862 -2.1844 -2.1771 -2.1299 -2.0990 -2.0728 -2.0458 -2.0385 -2.0121 -1.9973 -1.9620 -1.9237 -1.7909 -1.7864 -1.7658 -1.7580 -1.7231 -1.7221 -1.7058 -1.6460 -1.6360 -1.6299 -1.6167 -1.6128 -1.5947 -1.5797 -1.5507 -1.5490 -1.5338 -1.5211 -1.4883 -1.4845 -1.4816 -1.4757 -1.4363 -1.4101 -1.4032 -1.3813 -1.3270 -1.3258 -1.1909 -1.1886 -1.1648 -1.1573 -1.1325 -1.0691 -1.0631 -1.0278 -1.0118 -1.0081 -0.9592 -0.9441 -0.9398 -0.9117 -0.8774 -0.8713 -0.7450 -0.7239 -0.7206 -0.7169 -0.7157 -0.7121 -0.6959 -0.6410 -0.6338 -0.6172 -0.6166 -0.6107 -0.5527 -0.5272 -0.5267 -0.5198 -0.4173 -0.3972 -0.3951 -0.3389 -0.3168 -0.3117 -0.2954 -0.2644 -0.2590 -0.2484 -0.2288 -0.2241 -0.2160 -0.2014 -0.1854 -0.1615 -0.1586 -0.1541 -0.1500 -0.1491 -0.0645 -0.0604 -0.0557 -0.0396 -0.0234 -0.0085 -0.0044 -0.0006 0.0079 0.0201 0.0244 0.0495 0.0518 0.0555 0.0715 0.0865 0.1151 0.1222 0.1248 0.1388 0.1517 0.1691 0.1783 0.1830 0.1952 0.2079 0.2628 0.3051 0.3107 0.3184 0.3359 0.3528 0.3546 0.3881 0.4057 0.4120 0.4228 0.4237 0.4243 0.4288 0.4324 0.4562 0.4632 0.5175 0.5650 0.5794 0.6215 0.6280 0.6309 0.6458 0.6497 0.6637 0.6673 0.6713 0.6790 0.6828 0.6857 0.7246 0.7517 0.7713 0.7843 0.7964 0.8351 0.8457 0.8488 0.8499 0.8590 0.9291 0.9362 0.9441 0.9489 0.9557 0.9882 1.0174 1.0235 1.0291 1.0680 1.0768 1.0788 1.0823 1.0919 1.0941 1.0991 1.1020 1.1281 1.1435 1.1474 1.1901 1.1972 1.2528 1.2536 1.2649 1.2683 1.2711 1.2771 1.3064 1.3201 1.3278 1.3296 1.3325 1.3466 1.3603 1.3700 1.3804 1.3924 1.3976 1.4353 1.4619 1.4862 1.4982 1.5125 1.5157 1.5619 1.5829 1.5851 1.6014 1.6115 1.6202 1.6230 1.6251 1.6439 1.6515 1.6527 1.6583 1.6636 1.6723 1.6851 1.7108 1.7212 1.7264 1.7332 1.7386 1.7421 1.7429 1.7518 1.7588 1.7613 1.7651 1.7716 1.7757 1.7789 1.8081 1.8436 1.8531 1.8550 1.9222 2.3356 2.4131 2.4469 2.4500 2.5785 2.9135 3.1138 3.1367 3.5553 3.5571 3.7680 3.8758 3.8957 3.9153 4.1436 4.1780 4.2442 4.2778 4.2923 4.4263 4.4303 4.5193 5.3563 5.4231 5.4860 5.5020 5.5158 5.5613 5.6559 5.9156 5.9201 6.0470 6.1583 6.4097 6.4326 6.5484 6.7037 6.7596 6.8020 6.8218 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5383 -13.4820 -7.3121 -6.8643 -6.3448 -5.9315 -5.3913 -5.3213 -4.4477 -4.0896 -3.6093 -3.6076 -3.2787 -3.0176 -2.9860 -2.9729 -2.9636 -2.8193 -2.7192 -2.7109 -2.6699 -2.6074 -2.4273 -2.4117 -2.3675 -2.2873 -2.2619 -2.2131 -2.2060 -2.0965 -2.0787 -2.0706 -2.0554 -2.0097 -1.8717 -1.8269 -1.8099 -1.7863 -1.7763 -1.7471 -1.7364 -1.7255 -1.7144 -1.6217 -1.5946 -1.5306 -1.4990 -1.4947 -1.4918 -1.4866 -1.4741 -1.4567 -1.4361 -1.3931 -1.3903 -1.3788 -1.3483 -1.3374 -1.3117 -1.2992 -1.2952 -1.2832 -1.2305 -1.2168 -1.2053 -1.1282 -1.0462 -1.0401 -0.9721 -0.9665 -0.9270 -0.9200 -0.9163 -0.9141 -0.9041 -0.9016 -0.8993 -0.8893 -0.8449 -0.7372 -0.7316 -0.6904 -0.6847 -0.6578 -0.6355 -0.6230 -0.6118 -0.5680 -0.5474 -0.5374 -0.5143 -0.5131 -0.5091 -0.4960 -0.4846 -0.4763 -0.4575 -0.4472 -0.4027 -0.3715 -0.3673 -0.2991 -0.2617 -0.2594 -0.2389 -0.2354 -0.2339 -0.2236 -0.2069 -0.2062 -0.2008 -0.1931 -0.1521 -0.1411 -0.1123 -0.0943 -0.0858 -0.0629 -0.0605 -0.0294 -0.0238 -0.0073 -0.0003 0.0016 0.0051 0.0081 0.0458 0.0520 0.1032 0.1162 0.1279 0.1299 0.1431 0.1516 0.1617 0.1648 0.1906 0.1971 0.2102 0.3026 0.3110 0.3321 0.3364 0.3539 0.3584 0.3675 0.3703 0.3771 0.3790 0.4001 0.4114 0.4128 0.4457 0.4508 0.5081 0.5681 0.5825 0.5872 0.5975 0.6010 0.6162 0.6200 0.6269 0.6284 0.6311 0.6379 0.6535 0.6744 0.7580 0.7708 0.7759 0.7784 0.8178 0.8231 0.8300 0.8491 0.8953 0.9009 0.9060 0.9177 0.9330 0.9495 0.9768 0.9976 1.0007 1.0171 1.0297 1.0362 1.0843 1.1001 1.1207 1.1270 1.1327 1.1445 1.1588 1.1627 1.1715 1.1820 1.1901 1.1976 1.2043 1.2275 1.2501 1.2580 1.2605 1.2666 1.2726 1.2808 1.2942 1.3489 1.3572 1.3674 1.3745 1.3826 1.3871 1.3901 1.3960 1.4233 1.4458 1.4508 1.4744 1.4758 1.4811 1.4833 1.5207 1.5450 1.5474 1.5528 1.5549 1.5602 1.5740 1.5767 1.5836 1.5934 1.6012 1.6067 1.6170 1.6344 1.6417 1.6571 1.6599 1.6656 1.6698 1.6735 1.6784 1.6975 1.7027 1.7385 1.7428 1.7474 1.7490 1.7613 1.7832 1.8389 1.8596 1.8662 1.8975 1.9033 1.9609 2.1367 2.1451 2.1839 2.1893 2.3357 2.3491 2.3747 2.4226 2.4320 2.6074 2.8202 3.3835 3.4065 3.5820 3.5878 3.6263 3.7077 3.9142 4.0569 4.6123 4.6560 4.9414 4.9456 4.9581 4.9933 5.1163 5.2560 5.3707 5.5724 5.7671 6.0395 6.2282 6.4406 6.5212 6.7381 6.8926 6.9173 6.9579 7.0400 7.1999 7.2207 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5382 -13.4819 -7.3144 -6.8603 -6.0212 -5.9061 -5.0779 -5.0120 -5.0060 -4.1901 -4.1781 -4.1404 -3.8207 -3.5055 -3.1531 -3.0965 -2.8401 -2.6701 -2.5035 -2.4526 -2.4329 -2.2087 -2.1862 -2.1845 -2.1771 -2.1282 -2.0979 -2.0756 -2.0456 -2.0384 -2.0126 -1.9960 -1.9620 -1.9237 -1.7908 -1.7863 -1.7659 -1.7580 -1.7230 -1.7223 -1.7058 -1.6471 -1.6355 -1.6281 -1.6158 -1.6128 -1.5968 -1.5806 -1.5505 -1.5480 -1.5338 -1.5220 -1.4893 -1.4846 -1.4819 -1.4757 -1.4351 -1.4105 -1.4038 -1.3813 -1.3274 -1.3252 -1.1913 -1.1876 -1.1646 -1.1567 -1.1326 -1.0697 -1.0624 -1.0282 -1.0138 -1.0082 -0.9547 -0.9420 -0.9416 -0.9117 -0.8789 -0.8717 -0.7403 -0.7331 -0.7209 -0.7170 -0.7145 -0.7127 -0.6975 -0.6441 -0.6341 -0.6181 -0.6154 -0.6104 -0.5503 -0.5272 -0.5266 -0.5077 -0.4264 -0.3970 -0.3946 -0.3386 -0.3170 -0.3098 -0.2955 -0.2652 -0.2579 -0.2482 -0.2283 -0.2240 -0.2158 -0.2014 -0.1864 -0.1616 -0.1580 -0.1555 -0.1497 -0.1482 -0.0642 -0.0595 -0.0557 -0.0383 -0.0235 -0.0079 -0.0053 0.0004 0.0075 0.0207 0.0241 0.0493 0.0519 0.0559 0.0700 0.0858 0.1144 0.1224 0.1243 0.1370 0.1504 0.1693 0.1786 0.1829 0.1953 0.2086 0.2628 0.3059 0.3106 0.3186 0.3358 0.3531 0.3536 0.3880 0.4078 0.4113 0.4213 0.4237 0.4241 0.4288 0.4328 0.4569 0.4621 0.5172 0.5636 0.5793 0.6180 0.6283 0.6309 0.6456 0.6538 0.6634 0.6679 0.6719 0.6787 0.6830 0.6873 0.7254 0.7519 0.7705 0.7836 0.7977 0.8348 0.8460 0.8478 0.8497 0.8599 0.9287 0.9369 0.9443 0.9487 0.9551 0.9874 1.0176 1.0235 1.0294 1.0679 1.0745 1.0787 1.0826 1.0901 1.0964 1.0996 1.1022 1.1274 1.1418 1.1474 1.1904 1.1971 1.2532 1.2541 1.2650 1.2693 1.2715 1.2784 1.3070 1.3236 1.3284 1.3299 1.3324 1.3439 1.3605 1.3700 1.3791 1.3895 1.3977 1.4353 1.4607 1.4852 1.4982 1.5142 1.5161 1.5625 1.5833 1.5851 1.5983 1.6111 1.6201 1.6230 1.6254 1.6447 1.6512 1.6530 1.6582 1.6638 1.6724 1.6848 1.7101 1.7217 1.7267 1.7338 1.7386 1.7419 1.7428 1.7518 1.7588 1.7620 1.7652 1.7722 1.7749 1.7795 1.8080 1.8435 1.8524 1.8550 1.9211 2.3365 2.4142 2.4465 2.4505 2.5783 2.9073 3.1146 3.1355 3.5557 3.5571 3.7730 3.8778 3.8954 3.9277 4.1451 4.1726 4.2517 4.2784 4.2960 4.4252 4.4315 4.4899 5.3745 5.4175 5.4831 5.4994 5.5163 5.5476 5.7078 5.9123 5.9191 6.0306 6.1514 6.4100 6.4371 6.4903 6.7026 6.7807 6.8027 6.8580 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5296 -13.4783 -7.3098 -6.8771 -6.7296 -5.9869 -5.7334 -4.4208 -3.8761 -3.8687 -3.8684 -3.8623 -3.1435 -3.0815 -3.0809 -3.0740 -2.9529 -2.6126 -2.2673 -2.2661 -2.2489 -2.2486 -2.1404 -2.0866 -2.0862 -2.0813 -2.0790 -2.0778 -2.0541 -2.0384 -2.0343 -2.0124 -2.0118 -1.9699 -1.5536 -1.5324 -1.4151 -1.3818 -1.3446 -1.3445 -1.3375 -1.3202 -1.3201 -1.2251 -1.2241 -1.2217 -1.1692 -1.0322 -1.0301 -1.0280 -1.0219 -1.0057 -0.9531 -0.9527 -0.9362 -0.8745 -0.7173 -0.7141 -0.7106 -0.7020 -0.5975 -0.5200 -0.5103 -0.5066 -0.5044 -0.5026 -0.4136 -0.4132 -0.4066 -0.4019 -0.3961 -0.3926 -0.3918 -0.3850 -0.3848 -0.3764 -0.3300 -0.3241 -0.3177 -0.2865 -0.2643 -0.2639 -0.2631 -0.2530 -0.1935 -0.1932 -0.1931 -0.1919 -0.0648 -0.0619 -0.0616 -0.0484 -0.0327 -0.0305 -0.0278 -0.0242 -0.0232 0.1436 0.1451 0.1734 0.1735 0.2265 0.2418 0.2469 0.2523 0.3063 0.3148 0.3304 0.3312 0.3563 0.3611 0.3627 0.3670 0.3736 0.4507 0.4574 0.4581 0.4604 0.4755 0.4783 0.5627 0.5765 0.5769 0.5822 0.5833 0.5860 0.5890 0.6447 0.6471 0.6567 0.6728 0.7768 0.7824 0.7897 0.8027 0.8039 0.8060 0.8160 0.8260 0.9144 0.9149 0.9998 1.0584 1.1227 1.1344 1.1392 1.1553 1.1606 1.1668 1.1715 1.1817 1.1824 1.1825 1.1834 1.2205 1.2220 1.2227 1.2449 1.2453 1.2628 1.2637 1.2739 1.3094 1.3428 1.3438 1.3463 1.3479 1.3587 1.3591 1.3822 1.4158 1.4196 1.4349 1.4589 1.4631 1.4678 1.4857 1.4893 1.4896 1.4947 1.5278 1.5435 1.5449 1.5481 1.5873 1.5885 1.5893 1.5985 1.6029 1.6225 1.6276 1.6370 1.6422 1.6734 1.6882 1.6892 1.6897 1.7036 1.7473 1.7538 1.7925 1.8013 1.8118 1.8236 1.8347 1.8915 1.9188 1.9271 1.9451 1.9528 1.9530 1.9549 1.9603 1.9604 1.9683 1.9708 1.9910 2.0346 2.0366 2.0398 2.0919 2.1254 2.1613 2.2381 2.2842 2.2861 2.3093 2.3352 2.3359 2.3369 2.3472 2.3553 2.3583 2.3613 2.3671 2.3721 2.3762 2.3897 2.3908 2.4172 2.4175 2.4692 2.4916 2.4920 2.4934 2.4963 2.4983 2.5091 2.5860 2.6141 2.6196 2.6203 2.6385 2.6409 2.6486 2.6507 2.6520 2.6607 2.7909 2.8206 2.8323 2.8560 2.9320 2.9591 3.0293 3.0413 3.0465 3.0737 3.2835 3.5029 3.5156 3.5200 3.5812 3.7432 3.7457 3.7483 3.7613 4.0199 4.0289 4.0369 4.1769 4.3088 5.1587 5.1716 5.2601 5.4056 5.4492 5.4730 5.7200 6.1051 6.5154 6.5357 6.7849 6.8020 6.8286 6.9276 7.0454 7.0527 7.0528 7.1112 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5295 -13.4782 -7.3125 -6.8567 -6.3947 -5.9512 -5.4334 -5.3619 -4.4756 -4.1114 -3.6047 -3.6003 -3.2551 -2.9668 -2.9043 -2.8944 -2.8936 -2.7242 -2.5832 -2.5014 -2.4991 -2.4448 -2.1085 -2.1030 -2.0800 -2.0589 -2.0254 -1.9321 -1.8923 -1.8449 -1.8340 -1.8254 -1.6846 -1.6635 -1.5107 -1.3955 -1.3858 -1.3779 -1.3729 -1.3515 -1.2708 -1.2354 -1.2328 -1.2299 -1.2154 -1.2062 -1.1572 -1.0382 -1.0251 -0.9763 -0.9687 -0.9556 -0.9361 -0.9333 -0.9285 -0.9220 -0.9171 -0.8664 -0.8629 -0.8442 -0.8335 -0.8252 -0.7597 -0.6574 -0.6331 -0.5607 -0.5367 -0.5122 -0.5011 -0.4932 -0.4791 -0.4432 -0.4385 -0.4155 -0.4025 -0.3934 -0.3871 -0.3795 -0.3543 -0.2823 -0.1709 -0.1497 -0.1473 -0.1203 -0.1125 -0.1107 -0.0911 -0.0764 -0.0341 -0.0274 -0.0233 -0.0044 0.0112 0.0138 0.0205 0.0231 0.1096 0.1124 0.1400 0.1645 0.2700 0.2814 0.2955 0.2977 0.3039 0.3098 0.3301 0.3332 0.3541 0.3609 0.3620 0.3657 0.4066 0.4321 0.4505 0.4761 0.4790 0.4799 0.5278 0.5365 0.5670 0.5708 0.5746 0.5783 0.6142 0.6305 0.6422 0.6452 0.6539 0.6757 0.7539 0.7734 0.7771 0.7981 0.8067 0.8125 0.8181 0.8514 0.9187 0.9219 0.9235 0.9679 0.9713 0.9754 0.9817 0.9890 1.0086 1.0122 1.0246 1.0308 1.0374 1.0647 1.0772 1.0863 1.1012 1.1719 1.1733 1.1884 1.1944 1.1978 1.2143 1.2427 1.2447 1.2507 1.2571 1.2678 1.3382 1.3412 1.3453 1.3691 1.3829 1.3891 1.4044 1.4129 1.4425 1.4563 1.4844 1.5259 1.5398 1.5427 1.5493 1.5621 1.5861 1.6269 1.6402 1.6436 1.6616 1.6655 1.6798 1.7040 1.7099 1.7371 1.7587 1.7886 1.7922 1.8230 1.8340 1.8350 1.8442 1.8704 1.8931 1.8954 1.9053 1.9344 1.9371 1.9604 1.9623 1.9810 2.0029 2.0087 2.0240 2.0276 2.0313 2.0394 2.0430 2.0466 2.0566 2.0845 2.1288 2.1311 2.1767 2.1789 2.1864 2.1903 2.2019 2.2228 2.2281 2.2334 2.2394 2.2505 2.2554 2.2600 2.2713 2.2781 2.2901 2.3102 2.3425 2.3483 2.3590 2.3814 2.3961 2.4055 2.4076 2.4162 2.4188 2.4278 2.4362 2.4614 2.4645 2.4980 2.5032 2.5065 2.5234 2.5758 2.6223 2.6469 2.6524 2.6937 2.7476 2.7518 2.7640 2.7759 2.7805 2.8779 2.8899 2.8931 2.9474 2.9863 3.1134 3.2832 3.6407 3.7056 3.7990 3.9623 3.9750 3.9976 4.1975 4.4288 4.8080 4.9042 5.0696 5.1907 5.2751 5.2885 5.3750 5.4343 5.5440 5.7418 5.9057 6.1552 6.3194 6.4619 6.7218 6.8537 6.8901 7.0107 7.0494 7.1246 7.3484 7.4071 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5294 -13.4792 -7.3118 -6.8553 -6.0618 -5.9135 -5.1177 -5.0493 -5.0462 -4.2067 -4.1985 -4.1502 -3.8306 -3.4529 -3.1081 -3.0485 -2.6895 -2.5250 -2.3715 -2.2824 -2.2654 -1.8812 -1.8678 -1.8656 -1.8572 -1.8405 -1.8013 -1.7861 -1.7786 -1.7519 -1.7400 -1.7003 -1.6592 -1.6296 -1.3802 -1.3768 -1.3685 -1.3562 -1.3384 -1.3357 -1.2560 -1.2518 -1.2130 -1.1883 -1.1816 -1.1671 -1.1561 -1.1363 -1.1221 -1.1172 -1.1072 -1.0769 -1.0047 -1.0034 -0.9793 -0.9592 -0.9388 -0.9256 -0.9187 -0.8493 -0.8013 -0.7990 -0.7938 -0.7518 -0.7498 -0.7146 -0.6649 -0.6123 -0.6052 -0.5626 -0.4895 -0.4847 -0.4628 -0.4403 -0.4365 -0.3951 -0.3924 -0.3845 -0.3358 -0.3128 -0.2826 -0.2421 -0.2402 -0.2302 -0.1827 -0.1717 -0.0908 -0.0885 -0.0337 -0.0327 -0.0004 0.0014 0.0501 0.0504 0.1287 0.1662 0.1936 0.1991 0.2062 0.2202 0.2346 0.2389 0.2580 0.2597 0.2839 0.3380 0.3511 0.3532 0.3572 0.3738 0.3783 0.3818 0.3835 0.3924 0.4337 0.4422 0.4899 0.5677 0.5799 0.5830 0.6043 0.6078 0.6353 0.6470 0.6519 0.6658 0.6683 0.6696 0.6947 0.7023 0.7563 0.7612 0.7824 0.7938 0.8008 0.8118 0.8197 0.8211 0.8246 0.8489 0.8579 0.9190 0.9452 0.9530 0.9588 0.9656 0.9758 0.9848 0.9929 0.9961 1.0030 1.0318 1.0361 1.0515 1.0838 1.0884 1.0917 1.1149 1.2021 1.2149 1.2469 1.2498 1.2712 1.2773 1.2897 1.2956 1.2983 1.3044 1.3185 1.3426 1.3442 1.3988 1.4028 1.4189 1.4209 1.4329 1.4586 1.4877 1.4919 1.4931 1.4970 1.5530 1.5600 1.5623 1.5663 1.5817 1.5888 1.6596 1.7008 1.7017 1.7071 1.7093 1.7248 1.7472 1.7532 1.7566 1.7687 1.7755 1.7809 1.8009 1.8031 1.8457 1.8727 1.8886 1.8923 1.9261 1.9286 1.9357 1.9658 1.9850 1.9895 1.9919 2.0000 2.0041 2.0247 2.0307 2.0382 2.0493 2.0698 2.0732 2.0962 2.1333 2.1366 2.1547 2.2090 2.2220 2.2391 2.2650 2.2868 2.3118 2.3170 2.3262 2.3367 2.3425 2.3509 2.3663 2.3686 2.3700 2.3732 2.3844 2.4067 2.4529 2.4580 2.4663 2.4746 2.4854 2.4927 2.4961 2.5041 2.5115 2.5136 2.5280 2.5347 2.5473 2.5514 2.5732 2.5788 2.6211 2.6301 2.6452 2.8578 2.8740 2.9866 2.9872 3.0057 3.2876 3.5555 3.5787 4.0066 4.0150 4.0614 4.1984 4.2726 4.2893 4.4505 4.4949 4.5117 4.5187 4.5263 4.6833 4.6972 4.7377 5.4769 5.5638 5.6907 5.7296 5.7512 5.7572 5.8486 6.1307 6.1847 6.1901 6.2516 6.5713 6.6335 6.6716 6.7511 6.8167 6.9794 7.0042 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5295 -13.4793 -7.3094 -6.8596 -6.3937 -5.9335 -5.4363 -5.3655 -4.4813 -4.1159 -3.6012 -3.6003 -3.2708 -2.9451 -2.9055 -2.8939 -2.8923 -2.7364 -2.5779 -2.5014 -2.4987 -2.4372 -2.1084 -2.1033 -2.0797 -2.0606 -2.0353 -1.9330 -1.8903 -1.8455 -1.8314 -1.8216 -1.6845 -1.6642 -1.5084 -1.3957 -1.3872 -1.3799 -1.3719 -1.3550 -1.2710 -1.2362 -1.2339 -1.2301 -1.2135 -1.2060 -1.1581 -1.0377 -1.0260 -0.9768 -0.9687 -0.9546 -0.9370 -0.9335 -0.9287 -0.9216 -0.9163 -0.8662 -0.8620 -0.8447 -0.8313 -0.8266 -0.7608 -0.6575 -0.6338 -0.5569 -0.5353 -0.5143 -0.5032 -0.4945 -0.4800 -0.4412 -0.4393 -0.4183 -0.4004 -0.3932 -0.3869 -0.3830 -0.3528 -0.2813 -0.1703 -0.1495 -0.1476 -0.1200 -0.1128 -0.1109 -0.0918 -0.0760 -0.0343 -0.0264 -0.0234 -0.0044 0.0128 0.0137 0.0181 0.0238 0.1101 0.1124 0.1395 0.1659 0.2705 0.2813 0.2947 0.2983 0.3051 0.3088 0.3279 0.3339 0.3562 0.3586 0.3615 0.3654 0.4095 0.4311 0.4551 0.4770 0.4791 0.4803 0.5268 0.5354 0.5676 0.5690 0.5746 0.5792 0.6144 0.6288 0.6416 0.6461 0.6534 0.6733 0.7520 0.7734 0.7771 0.7974 0.8068 0.8164 0.8177 0.8514 0.9192 0.9218 0.9241 0.9548 0.9690 0.9790 0.9807 0.9895 1.0109 1.0139 1.0249 1.0267 1.0384 1.0632 1.0793 1.0930 1.0996 1.1697 1.1797 1.1898 1.1924 1.1983 1.2144 1.2419 1.2435 1.2455 1.2612 1.2677 1.3360 1.3375 1.3493 1.3693 1.3824 1.3891 1.4056 1.4175 1.4423 1.4556 1.4852 1.5256 1.5382 1.5433 1.5513 1.5613 1.5865 1.6230 1.6402 1.6409 1.6594 1.6683 1.6787 1.7041 1.7096 1.7370 1.7602 1.7890 1.7921 1.8151 1.8333 1.8352 1.8444 1.8692 1.8925 1.8944 1.9069 1.9336 1.9372 1.9586 1.9628 1.9779 2.0029 2.0080 2.0238 2.0267 2.0291 2.0381 2.0436 2.0469 2.0608 2.0855 2.1239 2.1382 2.1768 2.1790 2.1868 2.1903 2.2025 2.2217 2.2275 2.2322 2.2408 2.2468 2.2579 2.2637 2.2684 2.2777 2.2902 2.3107 2.3420 2.3482 2.3556 2.3817 2.3960 2.4055 2.4077 2.4161 2.4188 2.4279 2.4359 2.4614 2.4663 2.4982 2.5035 2.5081 2.5234 2.5741 2.6225 2.6473 2.6534 2.6939 2.7464 2.7529 2.7643 2.7763 2.7792 2.8724 2.8895 2.8955 2.9438 2.9926 3.1084 3.2854 3.6529 3.6906 3.7986 3.9398 3.9697 3.9954 4.1860 4.4281 4.8269 4.8850 5.0589 5.1911 5.2713 5.2830 5.2978 5.4683 5.5544 5.7324 5.9121 6.1562 6.3039 6.4400 6.7138 6.8542 6.8958 6.9936 7.0717 7.1872 7.3363 7.3990 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5294 -13.4792 -7.3118 -6.8550 -6.0615 -5.9143 -5.1190 -5.0504 -5.0441 -4.2072 -4.1954 -4.1508 -3.8328 -3.4550 -3.1014 -3.0463 -2.7034 -2.5224 -2.3675 -2.2829 -2.2627 -1.8797 -1.8684 -1.8659 -1.8572 -1.8437 -1.8011 -1.7860 -1.7780 -1.7525 -1.7393 -1.6983 -1.6593 -1.6295 -1.3801 -1.3769 -1.3684 -1.3562 -1.3389 -1.3349 -1.2571 -1.2464 -1.2188 -1.1887 -1.1816 -1.1670 -1.1592 -1.1363 -1.1221 -1.1171 -1.1080 -1.0742 -1.0048 -1.0029 -0.9796 -0.9575 -0.9385 -0.9260 -0.9198 -0.8491 -0.8011 -0.7992 -0.7937 -0.7522 -0.7495 -0.7144 -0.6649 -0.6131 -0.6046 -0.5620 -0.4886 -0.4829 -0.4622 -0.4414 -0.4363 -0.3962 -0.3920 -0.3900 -0.3359 -0.3122 -0.2867 -0.2425 -0.2407 -0.2304 -0.1859 -0.1604 -0.0912 -0.0865 -0.0345 -0.0318 -0.0003 0.0013 0.0501 0.0504 0.1264 0.1663 0.1937 0.1988 0.2065 0.2211 0.2347 0.2390 0.2577 0.2601 0.2837 0.3373 0.3517 0.3524 0.3569 0.3739 0.3786 0.3819 0.3836 0.3924 0.4339 0.4420 0.4900 0.5677 0.5801 0.5833 0.6035 0.6090 0.6341 0.6476 0.6528 0.6655 0.6684 0.6698 0.6941 0.7027 0.7552 0.7623 0.7819 0.7929 0.8020 0.8112 0.8201 0.8211 0.8250 0.8484 0.8557 0.9177 0.9452 0.9532 0.9595 0.9668 0.9730 0.9858 0.9941 0.9961 1.0030 1.0334 1.0386 1.0501 1.0836 1.0886 1.0917 1.1152 1.1996 1.2156 1.2467 1.2494 1.2660 1.2811 1.2899 1.2958 1.2979 1.3038 1.3233 1.3426 1.3443 1.3980 1.4000 1.4192 1.4214 1.4334 1.4584 1.4871 1.4924 1.4936 1.4970 1.5523 1.5599 1.5622 1.5658 1.5820 1.5871 1.6560 1.7003 1.7038 1.7069 1.7094 1.7223 1.7486 1.7540 1.7567 1.7713 1.7746 1.7807 1.7996 1.8051 1.8466 1.8728 1.8893 1.8927 1.9285 1.9324 1.9343 1.9661 1.9855 1.9883 1.9924 1.9993 2.0022 2.0163 2.0361 2.0391 2.0494 2.0660 2.0747 2.0963 2.1337 2.1371 2.1543 2.2100 2.2220 2.2391 2.2640 2.2871 2.3115 2.3180 2.3265 2.3381 2.3420 2.3510 2.3663 2.3686 2.3702 2.3719 2.3843 2.4068 2.4535 2.4584 2.4660 2.4748 2.4848 2.4928 2.4957 2.5041 2.5119 2.5142 2.5277 2.5346 2.5475 2.5518 2.5712 2.5788 2.6211 2.6301 2.6432 2.8584 2.8772 2.9848 2.9869 3.0050 3.2838 3.5563 3.5778 4.0072 4.0149 4.0662 4.2091 4.2753 4.2891 4.4575 4.4973 4.5030 4.5245 4.5255 4.6792 4.6969 4.7183 5.4806 5.5535 5.7102 5.7341 5.7501 5.7604 5.8747 6.1110 6.1848 6.1909 6.2550 6.5155 6.6324 6.6535 6.7538 6.8525 6.9933 7.0037 the Fermi energy is 2.3005 ev ! total energy = -4875.93790470 Ry Harris-Foulkes estimate = -4875.93790470 Ry estimated scf accuracy < 9.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70727.19188484 Ry hartree contribution = 35900.22235922 Ry xc contribution = -2022.10415377 Ry ewald contribution = 31975.45394112 Ry Dispersion Correction = -2.25673183 Ry smearing contrib. (-TS) = -0.06143461 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 57 iterations negative rho (up, down): 6.212E-04 4.913E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000330 0.00033079 0.00786219 atom 2 type 1 force = -0.00037206 -0.00001093 0.00781110 atom 3 type 1 force = -0.00008452 0.00004121 0.00615951 atom 4 type 1 force = 0.00003201 -0.00004164 0.00732465 atom 5 type 1 force = 0.00028717 0.00003402 -0.01425768 atom 6 type 1 force = 0.00005037 -0.00021304 -0.01428362 atom 7 type 1 force = -0.00052560 -0.00008786 0.00002598 atom 8 type 1 force = -0.00017890 -0.00006983 -0.00013138 atom 9 type 1 force = -0.00029570 0.00017025 -0.00015695 atom 10 type 1 force = 0.00001456 0.00085808 0.00005294 atom 11 type 1 force = 0.00036805 0.00000719 -0.00059574 atom 12 type 1 force = -0.00014872 -0.00000954 -0.00008007 atom 13 type 1 force = -0.00001916 -0.00037664 0.00784010 atom 14 type 1 force = 0.00027804 0.00001477 0.00783925 atom 15 type 1 force = -0.00009768 -0.00008687 0.00616754 atom 16 type 1 force = 0.00005044 0.00005867 0.00626405 atom 17 type 1 force = 0.00008742 -0.00043322 -0.01419895 atom 18 type 1 force = 0.00024135 -0.00039255 -0.01387307 atom 19 type 1 force = 0.00053194 0.00028252 0.00012023 atom 20 type 1 force = 0.00002242 0.00021973 0.00011478 atom 21 type 1 force = 0.00059122 0.00017188 -0.00049194 atom 22 type 1 force = -0.00011863 -0.00033250 -0.00025719 atom 23 type 1 force = 0.00021762 -0.00032506 0.00000019 atom 24 type 1 force = -0.00006041 -0.00031607 0.00022979 atom 25 type 1 force = 0.00000923 -0.00029058 0.00786058 atom 26 type 1 force = 0.00038471 0.00000840 0.00781365 atom 27 type 1 force = 0.00008180 0.00005173 0.00620906 atom 28 type 1 force = -0.00000587 -0.00003671 0.00622626 atom 29 type 1 force = 0.00017572 -0.00032614 -0.01361278 atom 30 type 1 force = 0.00034291 -0.00015747 -0.01416950 atom 31 type 1 force = 0.00000496 -0.00009825 -0.00026730 atom 32 type 1 force = -0.00013898 0.00037755 0.00000371 atom 33 type 1 force = -0.00010178 0.00033277 0.00003168 atom 34 type 1 force = 0.00021079 0.00001172 -0.00000241 atom 35 type 1 force = -0.00024868 -0.00048051 0.00079176 atom 36 type 1 force = 0.00024003 0.00007177 0.00019418 atom 37 type 1 force = 0.00000896 0.00026091 0.00780634 atom 38 type 1 force = -0.00025841 0.00002301 0.00785308 atom 39 type 1 force = 0.00008713 -0.00008933 0.00614738 atom 40 type 1 force = -0.00004127 0.00003875 0.00630259 atom 41 type 1 force = 0.00007992 -0.00040250 -0.01374087 atom 42 type 1 force = 0.00017958 -0.00039712 -0.01367840 atom 43 type 1 force = -0.00006362 -0.00011373 -0.00003297 atom 44 type 1 force = -0.00006491 -0.00008229 -0.00058633 atom 45 type 1 force = -0.00041303 -0.00017615 -0.00034843 atom 46 type 1 force = -0.00014939 -0.00007333 -0.00035746 atom 47 type 1 force = -0.00053020 0.00051134 -0.00024649 atom 48 type 1 force = -0.00015017 0.00048927 0.00046830 atom 49 type 2 force = -0.00022373 -0.00014537 0.00061676 atom 50 type 2 force = 0.00007525 -0.00039607 0.00017045 atom 51 type 3 force = -0.00010165 0.00063750 -0.00007871 atom 52 type 3 force = -0.00057703 0.00120574 -0.00010462 atom 53 type 3 force = -0.00036967 -0.00040127 -0.00076617 atom 54 type 3 force = 0.00068285 0.00015304 0.00001094 Total force = 0.003302 Total SCF correction = 0.000019 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.212E-04 4.913E-04 total stress (Ry/bohr**3) (kbar) P= -27.89 -0.00024948 0.00000003 -0.00000133 -36.70 0.00 -0.20 0.00000003 -0.00025092 0.00000197 0.00 -36.91 0.29 -0.00000133 0.00000197 -0.00006840 -0.20 0.29 -10.06 number of scf cycles = 92 number of bfgs steps = 91 energy old = -4875.9378810756 Ry energy new = -4875.9379047032 Ry CASE: energy _new < energy _old new trust radius = 0.0141376418 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.766640530 3.515962651 5.207695470 Ni 3.519983196 1.758862382 5.206456100 Ni 3.520379654 3.498650088 6.931796409 Ni 1.780410224 1.759464937 6.930604636 Ni 1.747473856 3.530208486 8.602305814 Ni 3.531817704 1.766051036 8.702836609 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.765053237 7.034049696 5.207691234 Ni 3.520670234 5.274633448 5.206183753 Ni 3.519340133 7.045113076 6.927881676 Ni 1.771650152 5.270221332 6.912042502 Ni 1.740671284 7.018075752 8.583178539 Ni 3.525113910 5.280451029 8.597889664 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.277187379 3.515557936 5.208549295 Ni 7.038423090 1.760241372 5.204525359 Ni 7.041731612 3.509466546 6.910960017 Ni 5.262781003 1.759128931 6.921188889 Ni 5.297082091 3.529990489 8.586871669 Ni 7.031461933 1.754222808 8.588403977 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.277118294 7.034412123 5.207245917 Ni 7.037766991 5.274039717 5.206603432 Ni 7.041116903 7.036467202 6.901888206 Ni 5.273975552 5.270824884 6.906906009 Ni 5.305166458 7.011391889 8.573685726 Ni 7.038308963 5.272562931 8.590131625 N 3.562797613 1.522317847 10.693716007 N 2.339661899 1.902076611 11.393224577 H 4.333218716 2.080270538 11.076692829 H 3.792871585 0.524200229 10.821965745 H 2.210789659 1.266947832 12.190128830 H 1.577405935 1.719067777 10.719641705 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001031 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001031 negative rho (up, down): 6.202E-04 4.930E-04 total cpu time spent up to now is 21492.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 2.3 negative rho (up, down): 6.307E-04 4.839E-04 total cpu time spent up to now is 21513.6 secs total energy = -4875.93789597 Ry Harris-Foulkes estimate = -4875.93792309 Ry estimated scf accuracy < 0.00009623 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.1 negative rho (up, down): 6.321E-04 4.829E-04 total cpu time spent up to now is 21521.8 secs total energy = -4875.93754546 Ry Harris-Foulkes estimate = -4875.93827659 Ry estimated scf accuracy < 0.07399972 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.0 negative rho (up, down): 6.335E-04 4.824E-04 total cpu time spent up to now is 21529.5 secs total energy = -4875.93786085 Ry Harris-Foulkes estimate = -4875.93797436 Ry estimated scf accuracy < 0.00719252 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 1.5 negative rho (up, down): 6.344E-04 4.824E-04 total cpu time spent up to now is 21536.9 secs total energy = -4875.93791067 Ry Harris-Foulkes estimate = -4875.93792934 Ry estimated scf accuracy < 0.00061468 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 1.0 negative rho (up, down): 6.330E-04 4.831E-04 total cpu time spent up to now is 21544.1 secs total energy = -4875.93791917 Ry Harris-Foulkes estimate = -4875.93792128 Ry estimated scf accuracy < 0.00002785 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 1.0 negative rho (up, down): 6.245E-04 4.878E-04 total cpu time spent up to now is 21551.3 secs total energy = -4875.93791869 Ry Harris-Foulkes estimate = -4875.93792248 Ry estimated scf accuracy < 0.00006530 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 2.0 negative rho (up, down): 6.233E-04 4.889E-04 total cpu time spent up to now is 21559.2 secs total energy = -4875.93791962 Ry Harris-Foulkes estimate = -4875.93792278 Ry estimated scf accuracy < 0.00005619 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 1.0 negative rho (up, down): 6.232E-04 4.889E-04 total cpu time spent up to now is 21566.2 secs total energy = -4875.93792121 Ry Harris-Foulkes estimate = -4875.93792157 Ry estimated scf accuracy < 0.00000529 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.896E-04 total cpu time spent up to now is 21573.3 secs total energy = -4875.93792140 Ry Harris-Foulkes estimate = -4875.93792160 Ry estimated scf accuracy < 0.00000390 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.90E-10, avg # of iterations = 1.0 negative rho (up, down): 6.225E-04 4.895E-04 total cpu time spent up to now is 21580.5 secs total energy = -4875.93792142 Ry Harris-Foulkes estimate = -4875.93792164 Ry estimated scf accuracy < 0.00000352 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.12E-10, avg # of iterations = 1.0 negative rho (up, down): 6.216E-04 4.903E-04 total cpu time spent up to now is 21587.6 secs total energy = -4875.93792156 Ry Harris-Foulkes estimate = -4875.93792159 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.1 negative rho (up, down): 6.214E-04 4.906E-04 total cpu time spent up to now is 21595.3 secs total energy = -4875.93792153 Ry Harris-Foulkes estimate = -4875.93792168 Ry estimated scf accuracy < 0.00000230 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.902E-04 total cpu time spent up to now is 21602.4 secs total energy = -4875.93792149 Ry Harris-Foulkes estimate = -4875.93792169 Ry estimated scf accuracy < 0.00000586 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.908E-04 total cpu time spent up to now is 21609.5 secs total energy = -4875.93792150 Ry Harris-Foulkes estimate = -4875.93792172 Ry estimated scf accuracy < 0.00000986 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.210E-04 4.910E-04 total cpu time spent up to now is 21616.6 secs total energy = -4875.93792143 Ry Harris-Foulkes estimate = -4875.93792184 Ry estimated scf accuracy < 0.00004832 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.909E-04 total cpu time spent up to now is 21623.6 secs total energy = -4875.93792163 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.911E-04 total cpu time spent up to now is 21630.7 secs total energy = -4875.93792162 Ry Harris-Foulkes estimate = -4875.93792167 Ry estimated scf accuracy < 0.00000084 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.911E-04 total cpu time spent up to now is 21637.8 secs total energy = -4875.93792164 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21645.1 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.48E-12, avg # of iterations = 2.1 negative rho (up, down): 6.207E-04 4.912E-04 total cpu time spent up to now is 21653.3 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.48E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21660.4 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21667.6 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.207E-04 4.912E-04 total cpu time spent up to now is 21674.7 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.29E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21681.8 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 8.2E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21689.1 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21696.2 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-12, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21703.4 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 4.5E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21710.5 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 4.2E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.44E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21717.5 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 4.1E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.39E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21724.5 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21731.6 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21738.6 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.912E-04 total cpu time spent up to now is 21745.7 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21752.9 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 3.0E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21760.0 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.65E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21767.1 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21774.2 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21781.3 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 2.7E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21788.4 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 5.4E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.09E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21795.4 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 4.6E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21802.6 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 4.3E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21809.8 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 2.9E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21816.9 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 2.4E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21824.1 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21831.2 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21838.5 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 1.3E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21845.5 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 48 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21852.6 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 49 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21859.7 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 4.3E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 50 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 total cpu time spent up to now is 21866.9 secs total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 4.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 51 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.208E-04 4.911E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7315 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6625 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6658 constr: 0.0000 atom: 5 charge: 7.6875 magn: 0.6272 constr: 0.0000 atom: 6 charge: 7.6874 magn: 0.6317 constr: 0.0000 atom: 7 charge: 7.6934 magn: 0.6206 constr: 0.0000 atom: 8 charge: 7.6934 magn: 0.6319 constr: 0.0000 atom: 9 charge: 7.6874 magn: 0.6441 constr: 0.0000 atom: 10 charge: 7.6875 magn: 0.6468 constr: 0.0000 atom: 11 charge: 7.6797 magn: 0.7177 constr: 0.0000 atom: 12 charge: 7.6625 magn: 0.5905 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6621 constr: 0.0000 atom: 16 charge: 7.6809 magn: 0.6552 constr: 0.0000 atom: 17 charge: 7.6873 magn: 0.6283 constr: 0.0000 atom: 18 charge: 7.6875 magn: 0.6187 constr: 0.0000 atom: 19 charge: 7.6925 magn: 0.6202 constr: 0.0000 atom: 20 charge: 7.6929 magn: 0.6325 constr: 0.0000 atom: 21 charge: 7.6872 magn: 0.6541 constr: 0.0000 atom: 22 charge: 7.6898 magn: 0.6474 constr: 0.0000 atom: 23 charge: 7.6769 magn: 0.7056 constr: 0.0000 atom: 24 charge: 7.6791 magn: 0.7033 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7327 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6623 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6565 constr: 0.0000 atom: 29 charge: 7.6874 magn: 0.6192 constr: 0.0000 atom: 30 charge: 7.6873 magn: 0.6322 constr: 0.0000 atom: 31 charge: 7.6937 magn: 0.6193 constr: 0.0000 atom: 32 charge: 7.6925 magn: 0.6347 constr: 0.0000 atom: 33 charge: 7.6896 magn: 0.6468 constr: 0.0000 atom: 34 charge: 7.6896 magn: 0.6442 constr: 0.0000 atom: 35 charge: 7.6824 magn: 0.7119 constr: 0.0000 atom: 36 charge: 7.6764 magn: 0.6886 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7336 constr: 0.0000 atom: 38 charge: 7.6776 magn: 0.7324 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6617 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6542 constr: 0.0000 atom: 41 charge: 7.6874 magn: 0.6206 constr: 0.0000 atom: 42 charge: 7.6873 magn: 0.6205 constr: 0.0000 atom: 43 charge: 7.6934 magn: 0.6178 constr: 0.0000 atom: 44 charge: 7.6927 magn: 0.6334 constr: 0.0000 atom: 45 charge: 7.6901 magn: 0.6466 constr: 0.0000 atom: 46 charge: 7.6914 magn: 0.6463 constr: 0.0000 atom: 47 charge: 7.6749 magn: 0.7041 constr: 0.0000 atom: 48 charge: 7.6763 magn: 0.7182 constr: 0.0000 atom: 49 charge: 0.8270 magn: 0.0036 constr: 0.0000 atom: 50 charge: 0.2594 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.1994 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.6205 magn: 0.0011 constr: 0.0000 atom: 53 charge: 0.0717 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.1740 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 21873.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5384 -13.4792 -7.3110 -6.8744 -6.6869 -5.9764 -5.6948 -4.3892 -3.8709 -3.8611 -3.8608 -3.8541 -3.1757 -3.1030 -3.1028 -3.0951 -3.0041 -2.7261 -2.6076 -2.6004 -2.5953 -2.5936 -2.4190 -2.3902 -2.3878 -2.3352 -2.3346 -2.3219 -2.2815 -2.2812 -2.1952 -2.1945 -2.1922 -2.1165 -1.9419 -1.9303 -1.9275 -1.8909 -1.8909 -1.7176 -1.6562 -1.6555 -1.6548 -1.5897 -1.5416 -1.5411 -1.5378 -1.5195 -1.5184 -1.5044 -1.3985 -1.3971 -1.3900 -1.3866 -1.3720 -1.3630 -1.1945 -1.1015 -1.1010 -1.0998 -1.0947 -1.0945 -1.0939 -1.0873 -1.0850 -0.9581 -0.9539 -0.9529 -0.9490 -0.9483 -0.9466 -0.9346 -0.9341 -0.9293 -0.9219 -0.8726 -0.8697 -0.8689 -0.8654 -0.8456 -0.8444 -0.8437 -0.8186 -0.7460 -0.7459 -0.7447 -0.7420 -0.6679 -0.6083 -0.5729 -0.5698 -0.5682 -0.5441 -0.5147 -0.5127 -0.5098 -0.4867 -0.3787 -0.3764 -0.3729 -0.3693 -0.3432 -0.3201 -0.3165 -0.3039 -0.2898 -0.2319 -0.2226 -0.2184 -0.2157 -0.2135 -0.2063 -0.2055 -0.2047 -0.1505 -0.1477 -0.1468 -0.1374 -0.1059 -0.0993 -0.0980 -0.0876 -0.0855 -0.0007 0.0057 0.0147 0.0150 0.0215 0.0275 0.0455 0.0626 0.1627 0.1641 0.1672 0.1884 0.2037 0.2039 0.3566 0.3604 0.3721 0.3827 0.4026 0.4506 0.4655 0.4661 0.4662 0.4664 0.4772 0.4856 0.5229 0.5245 0.5294 0.5395 0.5495 0.5566 0.5573 0.5728 0.5768 0.6359 0.6369 0.6583 0.6851 0.6868 0.6919 0.7228 0.7424 0.7430 0.7447 0.7554 0.7743 0.7807 0.7809 0.7822 0.7855 0.8132 0.8160 0.8461 0.8490 0.8596 0.8727 0.8742 0.8749 0.8842 0.8870 0.9373 0.9568 0.9579 0.9601 0.9802 0.9851 0.9862 0.9949 1.0102 1.0375 1.0393 1.0410 1.0473 1.1024 1.1373 1.1490 1.1568 1.1901 1.1940 1.2101 1.2104 1.2157 1.2162 1.2186 1.2200 1.2224 1.2292 1.3181 1.3699 1.3746 1.3823 1.3913 1.4086 1.4115 1.4135 1.4392 1.4748 1.4869 1.5237 1.5256 1.5527 1.5600 1.5605 1.5615 1.5727 1.5769 1.5782 1.6150 1.6160 1.6359 1.6461 1.6486 1.7064 1.7104 1.7146 1.7265 1.7281 1.7315 1.7368 1.7406 1.7441 1.7448 1.7638 1.8372 1.8388 1.8429 1.8441 1.8548 1.8557 1.8613 1.8626 1.8840 1.8856 1.9455 2.1214 2.1231 2.4579 2.4652 2.4685 2.5096 2.5168 2.5194 2.5338 2.6311 3.0878 3.0999 3.1015 3.1143 3.1997 3.2454 3.2592 3.2755 3.2792 3.5886 3.5977 3.6054 3.8152 4.2823 5.1269 5.1372 5.1606 5.1841 5.2211 5.2760 5.5047 6.1131 6.4021 6.5583 6.7009 6.7138 6.7271 6.8257 6.8538 6.8539 6.9037 7.0428 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5383 -13.4791 -7.3136 -6.8604 -6.3471 -5.9476 -5.3889 -5.3193 -4.4427 -4.0861 -3.6138 -3.6088 -3.2636 -3.0358 -2.9865 -2.9761 -2.9649 -2.8099 -2.7208 -2.7119 -2.6674 -2.6209 -2.4282 -2.4114 -2.3719 -2.2886 -2.2555 -2.2113 -2.2047 -2.0966 -2.0794 -2.0714 -2.0553 -2.0167 -1.8754 -1.8272 -1.8111 -1.7873 -1.7774 -1.7481 -1.7322 -1.7255 -1.7140 -1.6231 -1.5922 -1.5298 -1.4995 -1.4953 -1.4925 -1.4873 -1.4768 -1.4576 -1.4369 -1.3942 -1.3913 -1.3779 -1.3492 -1.3391 -1.3120 -1.2993 -1.2960 -1.2833 -1.2300 -1.2176 -1.2053 -1.1291 -1.0473 -1.0419 -0.9724 -0.9664 -0.9273 -0.9206 -0.9172 -0.9147 -0.9059 -0.9030 -0.9002 -0.8899 -0.8462 -0.7372 -0.7305 -0.6913 -0.6860 -0.6583 -0.6365 -0.6250 -0.6124 -0.5713 -0.5499 -0.5355 -0.5155 -0.5143 -0.5118 -0.4972 -0.4870 -0.4679 -0.4584 -0.4478 -0.4044 -0.3740 -0.3686 -0.3012 -0.2621 -0.2600 -0.2389 -0.2373 -0.2320 -0.2240 -0.2076 -0.2067 -0.2035 -0.1912 -0.1555 -0.1413 -0.1146 -0.0951 -0.0888 -0.0650 -0.0615 -0.0298 -0.0248 -0.0086 -0.0024 0.0020 0.0037 0.0097 0.0427 0.0563 0.1047 0.1157 0.1277 0.1306 0.1395 0.1501 0.1616 0.1638 0.1901 0.1944 0.2093 0.3029 0.3109 0.3319 0.3381 0.3550 0.3583 0.3660 0.3739 0.3751 0.3777 0.4010 0.4095 0.4141 0.4442 0.4458 0.5102 0.5692 0.5707 0.5871 0.5969 0.6026 0.6150 0.6164 0.6256 0.6263 0.6305 0.6394 0.6531 0.6764 0.7584 0.7698 0.7764 0.7780 0.8183 0.8256 0.8321 0.8388 0.8946 0.9005 0.9013 0.9170 0.9319 0.9497 0.9764 0.9945 0.9982 1.0220 1.0251 1.0358 1.0851 1.0995 1.1216 1.1268 1.1319 1.1448 1.1573 1.1591 1.1698 1.1827 1.1887 1.1970 1.2118 1.2268 1.2504 1.2573 1.2598 1.2673 1.2719 1.2808 1.2934 1.3500 1.3571 1.3694 1.3740 1.3819 1.3858 1.3895 1.3960 1.4250 1.4427 1.4450 1.4734 1.4750 1.4802 1.4833 1.5210 1.5435 1.5466 1.5524 1.5540 1.5589 1.5732 1.5778 1.5816 1.5921 1.6005 1.6049 1.6185 1.6356 1.6401 1.6578 1.6600 1.6662 1.6695 1.6730 1.6777 1.6995 1.7017 1.7373 1.7420 1.7468 1.7484 1.7591 1.7808 1.8402 1.8582 1.8649 1.8964 1.8990 1.9600 2.1367 2.1420 2.1826 2.1896 2.3403 2.3423 2.3841 2.4211 2.4267 2.6110 2.8173 3.3683 3.4228 3.5745 3.6053 3.6279 3.7241 3.9234 4.0598 4.5927 4.6740 4.9386 4.9462 4.9643 5.0060 5.1902 5.2317 5.3697 5.5844 5.7409 6.0384 6.2692 6.4545 6.5283 6.7524 6.8555 6.9007 6.9605 7.0411 7.1820 7.2212 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5382 -13.4801 -7.3130 -6.8593 -6.0226 -5.9051 -5.0771 -5.0124 -5.0089 -4.1903 -4.1814 -4.1410 -3.8193 -3.5041 -3.1594 -3.0993 -2.8289 -2.6708 -2.5054 -2.4533 -2.4361 -2.2098 -2.1874 -2.1853 -2.1781 -2.1308 -2.1000 -2.0736 -2.0466 -2.0390 -2.0128 -1.9980 -1.9629 -1.9243 -1.7917 -1.7872 -1.7667 -1.7588 -1.7241 -1.7232 -1.7068 -1.6464 -1.6363 -1.6304 -1.6171 -1.6135 -1.5951 -1.5803 -1.5515 -1.5498 -1.5345 -1.5216 -1.4892 -1.4854 -1.4824 -1.4763 -1.4371 -1.4112 -1.4041 -1.3819 -1.3279 -1.3269 -1.1914 -1.1892 -1.1659 -1.1579 -1.1334 -1.0698 -1.0634 -1.0286 -1.0125 -1.0086 -0.9597 -0.9449 -0.9406 -0.9126 -0.8782 -0.8719 -0.7454 -0.7247 -0.7213 -0.7176 -0.7167 -0.7131 -0.6967 -0.6417 -0.6347 -0.6177 -0.6173 -0.6112 -0.5535 -0.5279 -0.5275 -0.5201 -0.4179 -0.3980 -0.3961 -0.3397 -0.3176 -0.3126 -0.2960 -0.2655 -0.2601 -0.2491 -0.2298 -0.2250 -0.2169 -0.2021 -0.1862 -0.1624 -0.1593 -0.1548 -0.1506 -0.1497 -0.0653 -0.0614 -0.0565 -0.0401 -0.0244 -0.0095 -0.0053 -0.0015 0.0071 0.0195 0.0234 0.0489 0.0509 0.0550 0.0707 0.0859 0.1144 0.1217 0.1242 0.1380 0.1511 0.1684 0.1776 0.1825 0.1945 0.2071 0.2623 0.3041 0.3101 0.3179 0.3356 0.3521 0.3539 0.3873 0.4054 0.4115 0.4220 0.4230 0.4235 0.4280 0.4317 0.4557 0.4627 0.5168 0.5643 0.5789 0.6206 0.6273 0.6302 0.6448 0.6497 0.6629 0.6668 0.6707 0.6783 0.6821 0.6852 0.7234 0.7512 0.7706 0.7835 0.7958 0.8342 0.8449 0.8479 0.8490 0.8583 0.9283 0.9355 0.9428 0.9481 0.9550 0.9876 1.0166 1.0229 1.0283 1.0676 1.0761 1.0782 1.0818 1.0912 1.0935 1.0983 1.1013 1.1275 1.1427 1.1466 1.1895 1.1967 1.2521 1.2529 1.2641 1.2676 1.2705 1.2763 1.3057 1.3194 1.3272 1.3290 1.3318 1.3460 1.3597 1.3694 1.3797 1.3917 1.3969 1.4346 1.4611 1.4856 1.4976 1.5118 1.5149 1.5612 1.5822 1.5844 1.6007 1.6107 1.6193 1.6221 1.6244 1.6432 1.6509 1.6520 1.6577 1.6630 1.6716 1.6845 1.7100 1.7206 1.7257 1.7325 1.7378 1.7415 1.7422 1.7510 1.7581 1.7606 1.7645 1.7711 1.7750 1.7782 1.8074 1.8429 1.8525 1.8543 1.9210 2.3351 2.4123 2.4462 2.4492 2.5776 2.9127 3.1133 3.1360 3.5545 3.5563 3.7676 3.8752 3.8951 3.9147 4.1429 4.1770 4.2435 4.2771 4.2916 4.4255 4.4295 4.5186 5.3561 5.4235 5.4856 5.5016 5.5152 5.5611 5.6553 5.9148 5.9191 6.0474 6.1581 6.4094 6.4319 6.5481 6.7044 6.7595 6.8014 6.8215 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5383 -13.4802 -7.3108 -6.8631 -6.3459 -5.9313 -5.3917 -5.3224 -4.4481 -4.0904 -3.6104 -3.6088 -3.2792 -3.0174 -2.9871 -2.9738 -2.9644 -2.8184 -2.7200 -2.7117 -2.6705 -2.6073 -2.4280 -2.4123 -2.3684 -2.2881 -2.2625 -2.2137 -2.2068 -2.0972 -2.0795 -2.0714 -2.0560 -2.0102 -1.8723 -1.8278 -1.8109 -1.7873 -1.7774 -1.7480 -1.7370 -1.7262 -1.7149 -1.6221 -1.5951 -1.5312 -1.4998 -1.4955 -1.4923 -1.4873 -1.4749 -1.4577 -1.4366 -1.3938 -1.3911 -1.3797 -1.3494 -1.3383 -1.3121 -1.2999 -1.2958 -1.2839 -1.2313 -1.2173 -1.2058 -1.1292 -1.0472 -1.0413 -0.9730 -0.9674 -0.9276 -0.9207 -0.9170 -0.9151 -0.9047 -0.9026 -0.9001 -0.8902 -0.8459 -0.7377 -0.7323 -0.6912 -0.6852 -0.6583 -0.6365 -0.6235 -0.6124 -0.5685 -0.5480 -0.5380 -0.5150 -0.5138 -0.5098 -0.4968 -0.4856 -0.4770 -0.4584 -0.4480 -0.4033 -0.3721 -0.3682 -0.3001 -0.2624 -0.2602 -0.2395 -0.2363 -0.2345 -0.2242 -0.2077 -0.2071 -0.2016 -0.1938 -0.1533 -0.1416 -0.1128 -0.0952 -0.0867 -0.0640 -0.0612 -0.0301 -0.0246 -0.0081 -0.0009 0.0008 0.0045 0.0076 0.0449 0.0511 0.1024 0.1153 0.1272 0.1292 0.1425 0.1510 0.1612 0.1643 0.1899 0.1964 0.2097 0.3020 0.3105 0.3314 0.3359 0.3534 0.3579 0.3667 0.3698 0.3765 0.3783 0.3993 0.4106 0.4122 0.4452 0.4503 0.5079 0.5676 0.5819 0.5864 0.5969 0.6003 0.6152 0.6190 0.6259 0.6274 0.6302 0.6370 0.6525 0.6737 0.7573 0.7699 0.7751 0.7775 0.8170 0.8226 0.8293 0.8484 0.8944 0.9003 0.9054 0.9170 0.9323 0.9488 0.9762 0.9969 1.0000 1.0165 1.0287 1.0356 1.0838 1.0993 1.1201 1.1261 1.1321 1.1438 1.1582 1.1620 1.1709 1.1814 1.1895 1.1969 1.2038 1.2267 1.2495 1.2573 1.2598 1.2660 1.2719 1.2802 1.2934 1.3483 1.3564 1.3667 1.3738 1.3817 1.3863 1.3895 1.3953 1.4228 1.4452 1.4500 1.4737 1.4751 1.4805 1.4826 1.5201 1.5443 1.5466 1.5521 1.5543 1.5595 1.5732 1.5760 1.5830 1.5926 1.6006 1.6059 1.6163 1.6337 1.6410 1.6564 1.6591 1.6650 1.6690 1.6728 1.6777 1.6968 1.7017 1.7379 1.7420 1.7469 1.7485 1.7607 1.7826 1.8382 1.8590 1.8655 1.8968 1.9023 1.9602 2.1360 2.1444 2.1832 2.1886 2.3350 2.3484 2.3741 2.4220 2.4312 2.6066 2.8196 3.3830 3.4057 3.5814 3.5872 3.6254 3.7069 3.9136 4.0559 4.6115 4.6555 4.9409 4.9447 4.9577 4.9931 5.1159 5.2552 5.3704 5.5721 5.7678 6.0385 6.2281 6.4410 6.5207 6.7389 6.8926 6.9174 6.9574 7.0392 7.1993 7.2201 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5382 -13.4801 -7.3130 -6.8591 -6.0220 -5.9062 -5.0783 -5.0131 -5.0072 -4.1906 -4.1785 -4.1415 -3.8215 -3.5060 -3.1533 -3.0972 -2.8394 -2.6693 -2.5039 -2.4535 -2.4339 -2.2098 -2.1873 -2.1855 -2.1781 -2.1291 -2.0988 -2.0764 -2.0463 -2.0390 -2.0131 -1.9968 -1.9629 -1.9243 -1.7915 -1.7871 -1.7670 -1.7587 -1.7240 -1.7233 -1.7068 -1.6475 -1.6358 -1.6283 -1.6164 -1.6134 -1.5973 -1.5809 -1.5512 -1.5487 -1.5345 -1.5228 -1.4900 -1.4855 -1.4828 -1.4764 -1.4360 -1.4115 -1.4049 -1.3818 -1.3281 -1.3264 -1.1917 -1.1884 -1.1657 -1.1573 -1.1335 -1.0702 -1.0629 -1.0290 -1.0142 -1.0089 -0.9553 -0.9429 -0.9423 -0.9127 -0.8795 -0.8725 -0.7406 -0.7335 -0.7218 -0.7178 -0.7157 -0.7136 -0.6983 -0.6449 -0.6350 -0.6186 -0.6161 -0.6110 -0.5512 -0.5279 -0.5273 -0.5078 -0.4272 -0.3978 -0.3956 -0.3394 -0.3179 -0.3105 -0.2962 -0.2662 -0.2589 -0.2490 -0.2293 -0.2248 -0.2167 -0.2020 -0.1871 -0.1626 -0.1586 -0.1562 -0.1504 -0.1488 -0.0650 -0.0604 -0.0566 -0.0390 -0.0245 -0.0090 -0.0060 -0.0005 0.0067 0.0202 0.0231 0.0486 0.0513 0.0553 0.0693 0.0852 0.1138 0.1218 0.1238 0.1362 0.1496 0.1686 0.1780 0.1823 0.1946 0.2079 0.2623 0.3050 0.3100 0.3181 0.3354 0.3524 0.3530 0.3874 0.4073 0.4105 0.4206 0.4230 0.4234 0.4280 0.4320 0.4564 0.4617 0.5166 0.5629 0.5788 0.6172 0.6277 0.6301 0.6446 0.6535 0.6626 0.6674 0.6712 0.6779 0.6823 0.6868 0.7243 0.7514 0.7699 0.7826 0.7973 0.8341 0.8451 0.8468 0.8490 0.8592 0.9278 0.9363 0.9431 0.9479 0.9544 0.9867 1.0169 1.0229 1.0288 1.0674 1.0740 1.0780 1.0821 1.0893 1.0957 1.0987 1.1016 1.1269 1.1411 1.1467 1.1897 1.1966 1.2525 1.2534 1.2644 1.2685 1.2710 1.2775 1.3064 1.3227 1.3277 1.3294 1.3317 1.3432 1.3599 1.3694 1.3785 1.3888 1.3971 1.4346 1.4600 1.4845 1.4976 1.5135 1.5154 1.5617 1.5826 1.5844 1.5976 1.6103 1.6193 1.6222 1.6248 1.6440 1.6505 1.6523 1.6576 1.6632 1.6717 1.6842 1.7093 1.7210 1.7260 1.7331 1.7378 1.7412 1.7421 1.7510 1.7581 1.7612 1.7645 1.7716 1.7743 1.7787 1.8073 1.8429 1.8517 1.8543 1.9200 2.3360 2.4134 2.4458 2.4498 2.5773 2.9066 3.1141 3.1349 3.5549 3.5563 3.7724 3.8772 3.8948 3.9270 4.1444 4.1716 4.2511 4.2777 4.2953 4.4244 4.4307 4.4891 5.3749 5.4171 5.4828 5.4990 5.5156 5.5471 5.7072 5.9115 5.9183 6.0308 6.1515 6.4096 6.4365 6.4901 6.7029 6.7805 6.8020 6.8583 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5295 -13.4764 -7.3084 -6.8762 -6.7305 -5.9868 -5.7337 -4.4217 -3.8773 -3.8700 -3.8696 -3.8631 -3.1431 -3.0819 -3.0816 -3.0742 -2.9533 -2.6099 -2.2686 -2.2674 -2.2496 -2.2493 -2.1408 -2.0873 -2.0869 -2.0822 -2.0800 -2.0790 -2.0551 -2.0393 -2.0355 -2.0133 -2.0126 -1.9704 -1.5542 -1.5330 -1.4155 -1.3827 -1.3457 -1.3455 -1.3377 -1.3209 -1.3209 -1.2260 -1.2253 -1.2227 -1.1705 -1.0329 -1.0311 -1.0284 -1.0225 -1.0064 -0.9536 -0.9532 -0.9365 -0.8754 -0.7179 -0.7147 -0.7112 -0.7025 -0.5984 -0.5200 -0.5115 -0.5079 -0.5055 -0.5035 -0.4145 -0.4141 -0.4073 -0.4027 -0.3978 -0.3936 -0.3927 -0.3860 -0.3859 -0.3771 -0.3299 -0.3246 -0.3181 -0.2870 -0.2653 -0.2649 -0.2641 -0.2536 -0.1943 -0.1939 -0.1939 -0.1926 -0.0660 -0.0629 -0.0624 -0.0492 -0.0337 -0.0316 -0.0286 -0.0252 -0.0243 0.1432 0.1446 0.1729 0.1730 0.2252 0.2411 0.2463 0.2518 0.3056 0.3143 0.3298 0.3306 0.3555 0.3606 0.3616 0.3667 0.3732 0.4495 0.4562 0.4571 0.4592 0.4750 0.4779 0.5621 0.5754 0.5759 0.5814 0.5825 0.5850 0.5881 0.6440 0.6464 0.6558 0.6721 0.7761 0.7818 0.7890 0.8022 0.8033 0.8054 0.8154 0.8256 0.9139 0.9144 0.9989 1.0573 1.1225 1.1346 1.1381 1.1544 1.1598 1.1662 1.1716 1.1810 1.1817 1.1818 1.1827 1.2196 1.2207 1.2221 1.2440 1.2443 1.2620 1.2629 1.2732 1.3088 1.3423 1.3434 1.3458 1.3471 1.3577 1.3582 1.3809 1.4152 1.4189 1.4344 1.4581 1.4623 1.4671 1.4849 1.4886 1.4890 1.4941 1.5268 1.5426 1.5440 1.5475 1.5864 1.5875 1.5882 1.5976 1.6024 1.6219 1.6274 1.6363 1.6415 1.6726 1.6875 1.6885 1.6890 1.7030 1.7466 1.7531 1.7919 1.8007 1.8109 1.8228 1.8337 1.8907 1.9185 1.9265 1.9445 1.9521 1.9525 1.9541 1.9597 1.9598 1.9676 1.9705 1.9901 2.0339 2.0359 2.0392 2.0912 2.1247 2.1606 2.2374 2.2835 2.2854 2.3084 2.3343 2.3352 2.3360 2.3467 2.3544 2.3577 2.3606 2.3664 2.3714 2.3756 2.3891 2.3901 2.4164 2.4167 2.4685 2.4908 2.4913 2.4927 2.4957 2.4977 2.5082 2.5856 2.6131 2.6189 2.6195 2.6379 2.6405 2.6479 2.6501 2.6512 2.6595 2.7901 2.8200 2.8317 2.8551 2.9314 2.9584 3.0286 3.0406 3.0458 3.0728 3.2827 3.5021 3.5147 3.5192 3.5807 3.7424 3.7450 3.7474 3.7606 4.0195 4.0282 4.0363 4.1762 4.3086 5.1581 5.1706 5.2609 5.4053 5.4483 5.4723 5.7194 6.1056 6.5165 6.5358 6.7850 6.8016 6.8282 6.9269 7.0442 7.0520 7.0521 7.1111 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5295 -13.4764 -7.3111 -6.8556 -6.3958 -5.9510 -5.4339 -5.3630 -4.4760 -4.1123 -3.6057 -3.6015 -3.2558 -2.9661 -2.9051 -2.8954 -2.8945 -2.7237 -2.5829 -2.5021 -2.5002 -2.4447 -2.1093 -2.1037 -2.0810 -2.0600 -2.0261 -1.9328 -1.8928 -1.8458 -1.8347 -1.8262 -1.6856 -1.6644 -1.5113 -1.3967 -1.3865 -1.3785 -1.3737 -1.3523 -1.2719 -1.2365 -1.2335 -1.2309 -1.2157 -1.2068 -1.1581 -1.0390 -1.0261 -0.9773 -0.9698 -0.9566 -0.9366 -0.9338 -0.9296 -0.9230 -0.9177 -0.8670 -0.8634 -0.8449 -0.8341 -0.8258 -0.7605 -0.6580 -0.6337 -0.5609 -0.5375 -0.5131 -0.5017 -0.4940 -0.4796 -0.4443 -0.4395 -0.4163 -0.4035 -0.3944 -0.3878 -0.3802 -0.3552 -0.2833 -0.1716 -0.1504 -0.1480 -0.1209 -0.1131 -0.1113 -0.0918 -0.0769 -0.0351 -0.0282 -0.0238 -0.0055 0.0104 0.0129 0.0197 0.0224 0.1085 0.1114 0.1394 0.1641 0.2690 0.2804 0.2949 0.2969 0.3032 0.3092 0.3292 0.3321 0.3533 0.3601 0.3612 0.3650 0.4063 0.4310 0.4501 0.4751 0.4779 0.4789 0.5272 0.5357 0.5660 0.5699 0.5738 0.5775 0.6134 0.6298 0.6411 0.6443 0.6530 0.6750 0.7533 0.7728 0.7765 0.7975 0.8057 0.8122 0.8173 0.8506 0.9183 0.9212 0.9230 0.9674 0.9706 0.9746 0.9813 0.9883 1.0079 1.0115 1.0239 1.0300 1.0370 1.0643 1.0767 1.0856 1.1005 1.1710 1.1726 1.1877 1.1937 1.1971 1.2135 1.2417 1.2439 1.2499 1.2564 1.2672 1.3375 1.3403 1.3443 1.3681 1.3820 1.3882 1.4039 1.4121 1.4418 1.4557 1.4834 1.5252 1.5390 1.5420 1.5485 1.5616 1.5856 1.6261 1.6394 1.6429 1.6610 1.6647 1.6790 1.7033 1.7091 1.7363 1.7579 1.7877 1.7915 1.8224 1.8334 1.8343 1.8435 1.8697 1.8922 1.8949 1.9046 1.9338 1.9365 1.9598 1.9617 1.9802 2.0021 2.0079 2.0231 2.0269 2.0308 2.0387 2.0422 2.0457 2.0560 2.0837 2.1281 2.1305 2.1760 2.1783 2.1858 2.1897 2.2012 2.2221 2.2273 2.2327 2.2387 2.2498 2.2547 2.2593 2.2706 2.2774 2.2894 2.3095 2.3419 2.3475 2.3584 2.3807 2.3952 2.4047 2.4068 2.4154 2.4180 2.4270 2.4354 2.4605 2.4635 2.4974 2.5026 2.5058 2.5229 2.5750 2.6215 2.6463 2.6518 2.6930 2.7468 2.7511 2.7633 2.7753 2.7797 2.8774 2.8892 2.8924 2.9468 2.9856 3.1125 3.2824 3.6400 3.7047 3.7982 3.9617 3.9744 3.9970 4.1969 4.4278 4.8072 4.9036 5.0700 5.1903 5.2743 5.2877 5.3747 5.4335 5.5440 5.7421 5.9051 6.1543 6.3198 6.4624 6.7210 6.8539 6.8899 7.0111 7.0490 7.1246 7.3476 7.4065 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5293 -13.4774 -7.3104 -6.8541 -6.0627 -5.9134 -5.1181 -5.0507 -5.0471 -4.2072 -4.1989 -4.1513 -3.8314 -3.4533 -3.1082 -3.0493 -2.6882 -2.5249 -2.3715 -2.2835 -2.2664 -1.8821 -1.8691 -1.8664 -1.8584 -1.8415 -1.8020 -1.7872 -1.7795 -1.7525 -1.7406 -1.7009 -1.6602 -1.6305 -1.3812 -1.3778 -1.3692 -1.3569 -1.3394 -1.3367 -1.2563 -1.2522 -1.2135 -1.1889 -1.1825 -1.1680 -1.1569 -1.1370 -1.1231 -1.1179 -1.1077 -1.0776 -1.0055 -1.0043 -0.9801 -0.9601 -0.9395 -0.9266 -0.9198 -0.8498 -0.8024 -0.8000 -0.7949 -0.7524 -0.7505 -0.7150 -0.6657 -0.6131 -0.6055 -0.5624 -0.4900 -0.4855 -0.4638 -0.4410 -0.4374 -0.3958 -0.3933 -0.3850 -0.3368 -0.3133 -0.2832 -0.2433 -0.2411 -0.2312 -0.1829 -0.1726 -0.0916 -0.0893 -0.0343 -0.0333 -0.0010 0.0005 0.0492 0.0495 0.1279 0.1655 0.1927 0.1981 0.2053 0.2195 0.2340 0.2379 0.2571 0.2585 0.2830 0.3373 0.3503 0.3523 0.3562 0.3733 0.3777 0.3809 0.3827 0.3916 0.4327 0.4413 0.4889 0.5668 0.5793 0.5821 0.6031 0.6067 0.6343 0.6461 0.6512 0.6653 0.6675 0.6686 0.6942 0.7017 0.7555 0.7606 0.7818 0.7928 0.8001 0.8112 0.8191 0.8204 0.8239 0.8480 0.8576 0.9181 0.9445 0.9525 0.9583 0.9651 0.9749 0.9841 0.9920 0.9952 1.0023 1.0310 1.0357 1.0514 1.0832 1.0877 1.0910 1.1142 1.2013 1.2144 1.2463 1.2489 1.2704 1.2769 1.2891 1.2950 1.2975 1.3035 1.3184 1.3419 1.3435 1.3977 1.4020 1.4182 1.4202 1.4324 1.4579 1.4868 1.4910 1.4923 1.4961 1.5521 1.5592 1.5615 1.5655 1.5805 1.5882 1.6590 1.7003 1.7012 1.7063 1.7087 1.7241 1.7464 1.7525 1.7559 1.7681 1.7747 1.7804 1.8002 1.8025 1.8452 1.8719 1.8881 1.8914 1.9253 1.9280 1.9349 1.9652 1.9843 1.9887 1.9912 1.9992 2.0034 2.0239 2.0297 2.0377 2.0486 2.0691 2.0726 2.0955 2.1328 2.1357 2.1540 2.2084 2.2213 2.2383 2.2643 2.2862 2.3110 2.3163 2.3254 2.3358 2.3417 2.3503 2.3657 2.3679 2.3693 2.3725 2.3836 2.4060 2.4522 2.4572 2.4654 2.4737 2.4846 2.4919 2.4952 2.5033 2.5109 2.5128 2.5273 2.5340 2.5466 2.5506 2.5725 2.5782 2.6204 2.6294 2.6442 2.8572 2.8732 2.9858 2.9865 3.0049 3.2867 3.5550 3.5780 4.0059 4.0142 4.0609 4.1977 4.2719 4.2886 4.4499 4.4943 4.5107 4.5179 4.5256 4.6825 4.6965 4.7369 5.4770 5.5643 5.6901 5.7295 5.7507 5.7567 5.8479 6.1312 6.1841 6.1892 6.2510 6.5710 6.6329 6.6713 6.7515 6.8173 6.9786 7.0034 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5294 -13.4775 -7.3081 -6.8584 -6.3948 -5.9333 -5.4367 -5.3666 -4.4817 -4.1168 -3.6023 -3.6014 -3.2714 -2.9449 -2.9062 -2.8947 -2.8935 -2.7357 -2.5776 -2.5022 -2.4997 -2.4370 -2.1092 -2.1040 -2.0806 -2.0617 -2.0360 -1.9335 -1.8910 -1.8464 -1.8322 -1.8222 -1.6854 -1.6651 -1.5090 -1.3968 -1.3879 -1.3808 -1.3728 -1.3557 -1.2721 -1.2371 -1.2346 -1.2311 -1.2138 -1.2068 -1.1589 -1.0386 -1.0269 -0.9777 -0.9700 -0.9557 -0.9374 -0.9340 -0.9297 -0.9226 -0.9170 -0.8667 -0.8625 -0.8454 -0.8318 -0.8273 -0.7615 -0.6581 -0.6343 -0.5572 -0.5361 -0.5153 -0.5038 -0.4954 -0.4805 -0.4425 -0.4402 -0.4191 -0.4013 -0.3942 -0.3877 -0.3839 -0.3537 -0.2822 -0.1710 -0.1502 -0.1484 -0.1205 -0.1136 -0.1115 -0.0924 -0.0765 -0.0352 -0.0273 -0.0239 -0.0055 0.0121 0.0130 0.0172 0.0229 0.1090 0.1115 0.1389 0.1653 0.2695 0.2804 0.2940 0.2977 0.3043 0.3083 0.3270 0.3330 0.3554 0.3578 0.3608 0.3646 0.4085 0.4305 0.4547 0.4760 0.4780 0.4792 0.5261 0.5346 0.5666 0.5681 0.5738 0.5785 0.6136 0.6282 0.6405 0.6453 0.6526 0.6726 0.7513 0.7728 0.7765 0.7968 0.8057 0.8155 0.8175 0.8507 0.9187 0.9212 0.9236 0.9543 0.9686 0.9782 0.9802 0.9889 1.0101 1.0132 1.0243 1.0258 1.0378 1.0628 1.0788 1.0924 1.0990 1.1689 1.1789 1.1891 1.1917 1.1974 1.2135 1.2410 1.2426 1.2447 1.2604 1.2671 1.3352 1.3366 1.3485 1.3683 1.3815 1.3881 1.4049 1.4169 1.4416 1.4549 1.4842 1.5250 1.5375 1.5425 1.5505 1.5607 1.5861 1.6223 1.6395 1.6402 1.6587 1.6673 1.6781 1.7033 1.7089 1.7362 1.7595 1.7882 1.7913 1.8146 1.8326 1.8345 1.8437 1.8684 1.8918 1.8938 1.9063 1.9330 1.9365 1.9579 1.9622 1.9771 2.0021 2.0072 2.0230 2.0260 2.0285 2.0374 2.0427 2.0461 2.0601 2.0847 2.1233 2.1376 2.1761 2.1783 2.1862 2.1897 2.2018 2.2209 2.2268 2.2314 2.2401 2.2461 2.2572 2.2631 2.2677 2.2770 2.2896 2.3099 2.3415 2.3474 2.3549 2.3809 2.3952 2.4048 2.4069 2.4152 2.4180 2.4271 2.4351 2.4604 2.4654 2.4976 2.5028 2.5075 2.5229 2.5732 2.6217 2.6467 2.6527 2.6932 2.7456 2.7522 2.7636 2.7755 2.7784 2.8719 2.8888 2.8949 2.9432 2.9919 3.1077 3.2847 3.6523 3.6897 3.7977 3.9393 3.9691 3.9947 4.1852 4.4271 4.8261 4.8844 5.0590 5.1907 5.2707 5.2822 5.2972 5.4675 5.5543 5.7328 5.9117 6.1553 6.3040 6.4404 6.7134 6.8548 6.8959 6.9941 7.0707 7.1864 7.3359 7.3986 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5293 -13.4774 -7.3105 -6.8538 -6.0624 -5.9142 -5.1194 -5.0514 -5.0453 -4.2077 -4.1957 -4.1519 -3.8336 -3.4555 -3.1017 -3.0469 -2.7019 -2.5225 -2.3675 -2.2838 -2.2638 -1.8805 -1.8694 -1.8670 -1.8583 -1.8447 -1.8019 -1.7871 -1.7790 -1.7530 -1.7399 -1.6988 -1.6602 -1.6304 -1.3813 -1.3778 -1.3692 -1.3569 -1.3398 -1.3359 -1.2577 -1.2465 -1.2192 -1.1891 -1.1826 -1.1679 -1.1600 -1.1370 -1.1229 -1.1179 -1.1085 -1.0751 -1.0057 -1.0038 -0.9804 -0.9584 -0.9392 -0.9270 -0.9209 -0.8496 -0.8024 -0.8001 -0.7948 -0.7527 -0.7502 -0.7149 -0.6658 -0.6137 -0.6050 -0.5618 -0.4892 -0.4834 -0.4632 -0.4423 -0.4372 -0.3968 -0.3929 -0.3905 -0.3368 -0.3127 -0.2874 -0.2434 -0.2417 -0.2316 -0.1867 -0.1607 -0.0920 -0.0872 -0.0351 -0.0325 -0.0010 0.0006 0.0492 0.0495 0.1256 0.1656 0.1926 0.1980 0.2055 0.2204 0.2340 0.2380 0.2568 0.2590 0.2829 0.3368 0.3508 0.3517 0.3561 0.3734 0.3777 0.3812 0.3830 0.3917 0.4329 0.4410 0.4890 0.5667 0.5793 0.5824 0.6024 0.6079 0.6331 0.6467 0.6521 0.6650 0.6676 0.6687 0.6934 0.7021 0.7544 0.7616 0.7814 0.7920 0.8013 0.8106 0.8195 0.8205 0.8243 0.8476 0.8556 0.9169 0.9445 0.9527 0.9590 0.9662 0.9722 0.9849 0.9933 0.9952 1.0022 1.0327 1.0380 1.0500 1.0829 1.0879 1.0910 1.1145 1.1988 1.2151 1.2462 1.2485 1.2655 1.2805 1.2893 1.2950 1.2971 1.3030 1.3229 1.3419 1.3436 1.3971 1.3991 1.4185 1.4206 1.4331 1.4577 1.4861 1.4915 1.4929 1.4962 1.5514 1.5591 1.5615 1.5650 1.5807 1.5864 1.6554 1.6997 1.7031 1.7063 1.7088 1.7216 1.7478 1.7532 1.7560 1.7707 1.7739 1.7803 1.7988 1.8044 1.8461 1.8720 1.8887 1.8919 1.9279 1.9319 1.9333 1.9654 1.9849 1.9874 1.9917 1.9985 2.0015 2.0156 2.0352 2.0384 2.0487 2.0653 2.0740 2.0955 2.1331 2.1364 2.1537 2.2093 2.2214 2.2384 2.2632 2.2864 2.3108 2.3172 2.3258 2.3372 2.3412 2.3504 2.3657 2.3680 2.3695 2.3713 2.3836 2.4060 2.4526 2.4576 2.4651 2.4739 2.4841 2.4920 2.4950 2.5033 2.5112 2.5134 2.5270 2.5339 2.5468 2.5510 2.5704 2.5781 2.6204 2.6294 2.6424 2.8578 2.8765 2.9841 2.9861 3.0041 3.2829 3.5558 3.5772 4.0065 4.0141 4.0656 4.2084 4.2746 4.2884 4.4570 4.4965 4.5023 4.5237 4.5248 4.6786 4.6961 4.7174 5.4814 5.5528 5.7099 5.7336 5.7495 5.7597 5.8741 6.1116 6.1839 6.1901 6.2548 6.5155 6.6320 6.6529 6.7541 6.8532 6.9926 7.0029 the Fermi energy is 2.2998 ev ! total energy = -4875.93792165 Ry Harris-Foulkes estimate = -4875.93792165 Ry estimated scf accuracy < 9.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70729.07461971 Ry hartree contribution = 35901.15152484 Ry xc contribution = -2022.10472421 Ry ewald contribution = 31976.40815226 Ry Dispersion Correction = -2.25680931 Ry smearing contrib. (-TS) = -0.06144553 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell convergence has been achieved in 51 iterations negative rho (up, down): 6.208E-04 4.911E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000160 0.00032970 0.00785888 atom 2 type 1 force = -0.00036953 -0.00000817 0.00781216 atom 3 type 1 force = -0.00008148 0.00004430 0.00614785 atom 4 type 1 force = 0.00003012 -0.00004627 0.00731213 atom 5 type 1 force = 0.00025692 0.00006862 -0.01436026 atom 6 type 1 force = -0.00000167 -0.00026463 -0.01440425 atom 7 type 1 force = -0.00035252 -0.00019830 0.00028252 atom 8 type 1 force = -0.00015323 0.00010907 0.00024353 atom 9 type 1 force = -0.00038322 0.00005826 -0.00019879 atom 10 type 1 force = -0.00011955 0.00086579 -0.00018890 atom 11 type 1 force = 0.00038232 -0.00010380 -0.00044015 atom 12 type 1 force = -0.00012910 -0.00009300 0.00006152 atom 13 type 1 force = -0.00001731 -0.00037627 0.00784286 atom 14 type 1 force = 0.00027854 0.00001295 0.00784260 atom 15 type 1 force = -0.00009649 -0.00009164 0.00615619 atom 16 type 1 force = 0.00004834 0.00006288 0.00625622 atom 17 type 1 force = 0.00009181 -0.00051434 -0.01433792 atom 18 type 1 force = 0.00025815 -0.00033748 -0.01397932 atom 19 type 1 force = 0.00030530 0.00025427 0.00010396 atom 20 type 1 force = 0.00006703 0.00019903 0.00015530 atom 21 type 1 force = 0.00046580 -0.00014887 -0.00034760 atom 22 type 1 force = -0.00015316 0.00004613 -0.00026357 atom 23 type 1 force = 0.00001037 -0.00036395 0.00009065 atom 24 type 1 force = 0.00003221 -0.00012648 0.00018764 atom 25 type 1 force = 0.00000838 -0.00028873 0.00786067 atom 26 type 1 force = 0.00038140 0.00000843 0.00781237 atom 27 type 1 force = 0.00007964 0.00005572 0.00620066 atom 28 type 1 force = -0.00000337 -0.00004308 0.00621831 atom 29 type 1 force = 0.00015859 -0.00033556 -0.01382190 atom 30 type 1 force = 0.00036978 -0.00021916 -0.01433446 atom 31 type 1 force = -0.00005766 0.00000210 -0.00006808 atom 32 type 1 force = -0.00002882 0.00023030 0.00028116 atom 33 type 1 force = -0.00011212 0.00028668 -0.00008440 atom 34 type 1 force = 0.00027034 -0.00002643 -0.00020869 atom 35 type 1 force = -0.00014491 -0.00017474 0.00053473 atom 36 type 1 force = 0.00027795 -0.00002479 0.00013052 atom 37 type 1 force = 0.00001006 0.00026001 0.00780828 atom 38 type 1 force = -0.00025957 0.00002019 0.00785367 atom 39 type 1 force = 0.00008497 -0.00009256 0.00613144 atom 40 type 1 force = -0.00003937 0.00004299 0.00628935 atom 41 type 1 force = 0.00017088 -0.00037499 -0.01383372 atom 42 type 1 force = 0.00012380 -0.00042697 -0.01382312 atom 43 type 1 force = -0.00022927 0.00006179 0.00008085 atom 44 type 1 force = 0.00002072 -0.00012552 -0.00035907 atom 45 type 1 force = -0.00027156 -0.00006159 0.00000375 atom 46 type 1 force = -0.00005987 -0.00000720 -0.00000035 atom 47 type 1 force = -0.00029095 0.00018634 -0.00021791 atom 48 type 1 force = -0.00024946 0.00058204 0.00021547 atom 49 type 2 force = -0.00024321 -0.00025335 0.00016661 atom 50 type 2 force = 0.00010068 -0.00003570 -0.00017429 atom 51 type 3 force = -0.00040753 0.00054289 -0.00007387 atom 52 type 3 force = -0.00029030 0.00118043 -0.00016409 atom 53 type 3 force = -0.00047183 -0.00061378 -0.00037680 atom 54 type 3 force = 0.00073135 0.00026643 0.00011963 Total force = 0.002795 Total SCF correction = 0.000022 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.208E-04 4.911E-04 total stress (Ry/bohr**3) (kbar) P= -27.88 -0.00024945 -0.00000004 -0.00000133 -36.70 -0.01 -0.20 -0.00000004 -0.00025085 0.00000199 -0.01 -36.90 0.29 -0.00000133 0.00000199 -0.00006835 -0.20 0.29 -10.05 number of scf cycles = 93 number of bfgs steps = 92 energy old = -4875.9379047032 Ry energy new = -4875.9379216512 Ry CASE: energy _new < energy _old new trust radius = 0.0179702674 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.765889353 3.515943167 5.207324678 Ni 3.519836943 1.758685187 5.205508977 Ni 3.520476885 3.498551080 6.930948691 Ni 1.780679753 1.760326898 6.930370849 Ni 1.747645050 3.530429516 8.601394808 Ni 3.531278277 1.766724582 8.702845827 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.765513061 7.034383202 5.207863583 Ni 3.520508013 5.274687129 5.206017845 Ni 3.519997442 7.045674358 6.926607641 Ni 1.771310063 5.269322149 6.911485918 Ni 1.741607205 7.017511029 8.581719813 Ni 3.525033043 5.279671691 8.597339312 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.277216916 3.515290408 5.207817501 Ni 7.038318009 1.760721991 5.204435287 Ni 7.041239584 3.509824575 6.911232830 Ni 5.262973334 1.759481601 6.920759000 Ni 5.296722063 3.528878660 8.588010662 Ni 7.031953522 1.753826761 8.588229046 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.277455128 7.034090826 5.206861006 Ni 7.037700451 5.273873444 5.205918553 Ni 7.040591915 7.036085763 6.901186552 Ni 5.273563861 5.270322670 6.906390568 Ni 5.303980356 7.012453916 8.572313658 Ni 7.037700665 5.273350683 8.590691875 N 3.562975351 1.521058377 10.694223559 N 2.338965820 1.896271226 11.394243776 H 4.332403582 2.080106454 11.077787181 H 3.794600244 0.523399343 10.820676348 H 2.210482856 1.257531302 12.188838636 H 1.577748840 1.713998453 10.719188796 Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ Check: negative starting charge=(component1): -0.001031 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge=(component1): -0.001030 negative rho (up, down): 6.200E-04 4.928E-04 total cpu time spent up to now is 21906.4 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 2.4 negative rho (up, down): 6.303E-04 4.834E-04 total cpu time spent up to now is 21927.6 secs total energy = -4875.93790947 Ry Harris-Foulkes estimate = -4875.93793645 Ry estimated scf accuracy < 0.00010242 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 2.1 negative rho (up, down): 6.318E-04 4.825E-04 total cpu time spent up to now is 21935.7 secs total energy = -4875.93762127 Ry Harris-Foulkes estimate = -4875.93822434 Ry estimated scf accuracy < 0.05378277 Ry total magnetization = 29.88 Bohr mag/cell absolute magnetization = 34.72 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.7 negative rho (up, down): 6.333E-04 4.822E-04 total cpu time spent up to now is 21943.3 secs total energy = -4875.93785780 Ry Harris-Foulkes estimate = -4875.93800247 Ry estimated scf accuracy < 0.01089444 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.5 negative rho (up, down): 6.343E-04 4.822E-04 total cpu time spent up to now is 21950.9 secs total energy = -4875.93792203 Ry Harris-Foulkes estimate = -4875.93794357 Ry estimated scf accuracy < 0.00072287 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.0 negative rho (up, down): 6.327E-04 4.830E-04 total cpu time spent up to now is 21958.1 secs total energy = -4875.93793185 Ry Harris-Foulkes estimate = -4875.93793437 Ry estimated scf accuracy < 0.00003522 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.237E-04 4.878E-04 total cpu time spent up to now is 21965.3 secs total energy = -4875.93793125 Ry Harris-Foulkes estimate = -4875.93793602 Ry estimated scf accuracy < 0.00008328 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.13E-09, avg # of iterations = 2.0 negative rho (up, down): 6.224E-04 4.891E-04 total cpu time spent up to now is 21973.2 secs total energy = -4875.93793241 Ry Harris-Foulkes estimate = -4875.93793661 Ry estimated scf accuracy < 0.00007544 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.13E-09, avg # of iterations = 1.0 negative rho (up, down): 6.223E-04 4.890E-04 total cpu time spent up to now is 21980.4 secs total energy = -4875.93793450 Ry Harris-Foulkes estimate = -4875.93793492 Ry estimated scf accuracy < 0.00000622 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.896E-04 total cpu time spent up to now is 21987.5 secs total energy = -4875.93793471 Ry Harris-Foulkes estimate = -4875.93793493 Ry estimated scf accuracy < 0.00000413 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.37E-10, avg # of iterations = 1.0 negative rho (up, down): 6.217E-04 4.895E-04 total cpu time spent up to now is 21994.5 secs total energy = -4875.93793471 Ry Harris-Foulkes estimate = -4875.93793499 Ry estimated scf accuracy < 0.00000435 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.37E-10, avg # of iterations = 1.0 negative rho (up, down): 6.211E-04 4.901E-04 total cpu time spent up to now is 22001.8 secs total energy = -4875.93793487 Ry Harris-Foulkes estimate = -4875.93793492 Ry estimated scf accuracy < 0.00000096 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 2.3 negative rho (up, down): 6.211E-04 4.902E-04 total cpu time spent up to now is 22010.0 secs total energy = -4875.93793479 Ry Harris-Foulkes estimate = -4875.93793501 Ry estimated scf accuracy < 0.00000326 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.214E-04 4.899E-04 total cpu time spent up to now is 22017.2 secs total energy = -4875.93793418 Ry Harris-Foulkes estimate = -4875.93793560 Ry estimated scf accuracy < 0.00016780 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.209E-04 4.904E-04 total cpu time spent up to now is 22024.3 secs total energy = -4875.93793475 Ry Harris-Foulkes estimate = -4875.93793507 Ry estimated scf accuracy < 0.00001403 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.908E-04 total cpu time spent up to now is 22031.5 secs total energy = -4875.93793487 Ry Harris-Foulkes estimate = -4875.93793501 Ry estimated scf accuracy < 0.00000477 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 negative rho (up, down): 6.206E-04 4.907E-04 total cpu time spent up to now is 22038.7 secs total energy = -4875.93793494 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.84E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.908E-04 total cpu time spent up to now is 22045.8 secs total energy = -4875.93793493 Ry Harris-Foulkes estimate = -4875.93793498 Ry estimated scf accuracy < 0.00000074 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.84E-11, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22052.8 secs total energy = -4875.93793494 Ry Harris-Foulkes estimate = -4875.93793498 Ry estimated scf accuracy < 0.00000070 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.84E-11, avg # of iterations = 1.0 negative rho (up, down): 6.205E-04 4.908E-04 total cpu time spent up to now is 22059.9 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.44E-12, avg # of iterations = 2.0 negative rho (up, down): 6.203E-04 4.909E-04 total cpu time spent up to now is 22067.7 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793497 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.44E-12, avg # of iterations = 2.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22075.5 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 9.6E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-12, avg # of iterations = 1.1 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22082.7 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22089.8 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 0.00000044 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22096.9 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22104.0 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793497 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22111.2 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.94E-12, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22118.4 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 2.4E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22125.5 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22132.7 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 3.3E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.76E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22139.8 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22147.0 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.31E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22154.1 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22161.2 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.909E-04 total cpu time spent up to now is 22168.3 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.08E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22175.6 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 8.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22182.8 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22190.0 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.72E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22197.0 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 4.3E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22204.1 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22211.2 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 2.6E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22218.5 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 2.9E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 42 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22225.5 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 43 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22232.6 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 44 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22239.6 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 45 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22246.7 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 1.7E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 46 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 total cpu time spent up to now is 22253.9 secs total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 1.9E-10 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell iteration # 47 ecut= 35.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.204E-04 4.908E-04 Magnetic moment per site: atom: 1 charge: 7.6778 magn: 0.7306 constr: 0.0000 atom: 2 charge: 7.6778 magn: 0.7315 constr: 0.0000 atom: 3 charge: 7.6807 magn: 0.6625 constr: 0.0000 atom: 4 charge: 7.6808 magn: 0.6658 constr: 0.0000 atom: 5 charge: 7.6875 magn: 0.6272 constr: 0.0000 atom: 6 charge: 7.6874 magn: 0.6316 constr: 0.0000 atom: 7 charge: 7.6935 magn: 0.6206 constr: 0.0000 atom: 8 charge: 7.6935 magn: 0.6318 constr: 0.0000 atom: 9 charge: 7.6874 magn: 0.6439 constr: 0.0000 atom: 10 charge: 7.6876 magn: 0.6466 constr: 0.0000 atom: 11 charge: 7.6796 magn: 0.7178 constr: 0.0000 atom: 12 charge: 7.6626 magn: 0.5908 constr: 0.0000 atom: 13 charge: 7.6778 magn: 0.7313 constr: 0.0000 atom: 14 charge: 7.6777 magn: 0.7315 constr: 0.0000 atom: 15 charge: 7.6807 magn: 0.6621 constr: 0.0000 atom: 16 charge: 7.6810 magn: 0.6552 constr: 0.0000 atom: 17 charge: 7.6874 magn: 0.6282 constr: 0.0000 atom: 18 charge: 7.6875 magn: 0.6186 constr: 0.0000 atom: 19 charge: 7.6925 magn: 0.6201 constr: 0.0000 atom: 20 charge: 7.6930 magn: 0.6324 constr: 0.0000 atom: 21 charge: 7.6873 magn: 0.6538 constr: 0.0000 atom: 22 charge: 7.6897 magn: 0.6474 constr: 0.0000 atom: 23 charge: 7.6764 magn: 0.7055 constr: 0.0000 atom: 24 charge: 7.6789 magn: 0.7033 constr: 0.0000 atom: 25 charge: 7.6777 magn: 0.7327 constr: 0.0000 atom: 26 charge: 7.6778 magn: 0.7310 constr: 0.0000 atom: 27 charge: 7.6807 magn: 0.6623 constr: 0.0000 atom: 28 charge: 7.6809 magn: 0.6565 constr: 0.0000 atom: 29 charge: 7.6875 magn: 0.6192 constr: 0.0000 atom: 30 charge: 7.6873 magn: 0.6322 constr: 0.0000 atom: 31 charge: 7.6938 magn: 0.6193 constr: 0.0000 atom: 32 charge: 7.6926 magn: 0.6347 constr: 0.0000 atom: 33 charge: 7.6896 magn: 0.6469 constr: 0.0000 atom: 34 charge: 7.6896 magn: 0.6442 constr: 0.0000 atom: 35 charge: 7.6825 magn: 0.7119 constr: 0.0000 atom: 36 charge: 7.6763 magn: 0.6886 constr: 0.0000 atom: 37 charge: 7.6776 magn: 0.7336 constr: 0.0000 atom: 38 charge: 7.6777 magn: 0.7324 constr: 0.0000 atom: 39 charge: 7.6808 magn: 0.6616 constr: 0.0000 atom: 40 charge: 7.6810 magn: 0.6542 constr: 0.0000 atom: 41 charge: 7.6874 magn: 0.6205 constr: 0.0000 atom: 42 charge: 7.6874 magn: 0.6204 constr: 0.0000 atom: 43 charge: 7.6935 magn: 0.6178 constr: 0.0000 atom: 44 charge: 7.6928 magn: 0.6333 constr: 0.0000 atom: 45 charge: 7.6899 magn: 0.6465 constr: 0.0000 atom: 46 charge: 7.6913 magn: 0.6463 constr: 0.0000 atom: 47 charge: 7.6749 magn: 0.7041 constr: 0.0000 atom: 48 charge: 7.6766 magn: 0.7182 constr: 0.0000 atom: 49 charge: 0.8252 magn: 0.0036 constr: 0.0000 atom: 50 charge: 0.2535 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.1989 magn: -0.0004 constr: 0.0000 atom: 52 charge: 0.6216 magn: 0.0011 constr: 0.0000 atom: 53 charge: 0.0710 magn: -0.0001 constr: 0.0000 atom: 54 charge: 0.1712 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 22261.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5392 -13.4765 -7.3123 -6.8713 -6.6880 -5.9766 -5.6955 -4.3902 -3.8724 -3.8630 -3.8622 -3.8554 -3.1757 -3.1043 -3.1037 -3.0959 -3.0050 -2.7246 -2.6092 -2.6019 -2.5967 -2.5950 -2.4200 -2.3917 -2.3892 -2.3364 -2.3359 -2.3229 -2.2826 -2.2823 -2.1964 -2.1957 -2.1931 -2.1173 -1.9430 -1.9313 -1.9290 -1.8924 -1.8923 -1.7182 -1.6572 -1.6566 -1.6557 -1.5906 -1.5429 -1.5427 -1.5391 -1.5205 -1.5194 -1.5059 -1.3995 -1.3985 -1.3909 -1.3872 -1.3731 -1.3641 -1.1956 -1.1026 -1.1026 -1.1015 -1.0960 -1.0955 -1.0952 -1.0881 -1.0858 -0.9598 -0.9550 -0.9538 -0.9502 -0.9496 -0.9481 -0.9357 -0.9353 -0.9305 -0.9230 -0.8734 -0.8712 -0.8701 -0.8669 -0.8466 -0.8455 -0.8448 -0.8193 -0.7471 -0.7470 -0.7458 -0.7430 -0.6689 -0.6084 -0.5742 -0.5709 -0.5694 -0.5452 -0.5160 -0.5139 -0.5111 -0.4875 -0.3797 -0.3773 -0.3739 -0.3701 -0.3447 -0.3211 -0.3177 -0.3050 -0.2907 -0.2332 -0.2236 -0.2194 -0.2164 -0.2144 -0.2072 -0.2065 -0.2056 -0.1521 -0.1493 -0.1483 -0.1389 -0.1068 -0.1007 -0.0993 -0.0886 -0.0865 -0.0020 0.0046 0.0136 0.0141 0.0205 0.0264 0.0445 0.0616 0.1619 0.1631 0.1662 0.1876 0.2027 0.2030 0.3555 0.3594 0.3711 0.3819 0.4009 0.4497 0.4645 0.4651 0.4652 0.4654 0.4774 0.4850 0.5216 0.5235 0.5284 0.5388 0.5478 0.5555 0.5561 0.5719 0.5759 0.6347 0.6358 0.6576 0.6840 0.6857 0.6908 0.7219 0.7414 0.7420 0.7439 0.7542 0.7732 0.7798 0.7799 0.7813 0.7841 0.8120 0.8148 0.8451 0.8479 0.8587 0.8716 0.8729 0.8739 0.8833 0.8862 0.9361 0.9558 0.9570 0.9591 0.9789 0.9839 0.9853 0.9940 1.0092 1.0366 1.0383 1.0400 1.0465 1.1014 1.1363 1.1480 1.1558 1.1890 1.1930 1.2091 1.2095 1.2149 1.2151 1.2176 1.2190 1.2214 1.2285 1.3169 1.3689 1.3735 1.3812 1.3903 1.4076 1.4106 1.4126 1.4384 1.4736 1.4859 1.5227 1.5246 1.5515 1.5588 1.5597 1.5604 1.5717 1.5759 1.5773 1.6140 1.6149 1.6350 1.6453 1.6478 1.7053 1.7095 1.7136 1.7256 1.7271 1.7306 1.7358 1.7397 1.7431 1.7438 1.7628 1.8363 1.8378 1.8420 1.8428 1.8539 1.8549 1.8604 1.8615 1.8828 1.8846 1.9444 2.1204 2.1222 2.4570 2.4642 2.4676 2.5086 2.5159 2.5183 2.5328 2.6298 3.0870 3.0986 3.1003 3.1133 3.1990 3.2443 3.2583 3.2744 3.2781 3.5879 3.5968 3.6045 3.8141 4.2823 5.1263 5.1362 5.1596 5.1830 5.2201 5.2767 5.5040 6.1139 6.4020 6.5585 6.7007 6.7133 6.7267 6.8249 6.8528 6.8529 6.9023 7.0423 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5391 -13.4765 -7.3149 -6.8569 -6.3486 -5.9477 -5.3897 -5.3208 -4.4436 -4.0872 -3.6152 -3.6104 -3.2645 -3.0358 -2.9881 -2.9776 -2.9661 -2.8096 -2.7220 -2.7132 -2.6686 -2.6214 -2.4294 -2.4124 -2.3734 -2.2898 -2.2565 -2.2124 -2.2061 -2.0976 -2.0806 -2.0726 -2.0563 -2.0177 -1.8765 -1.8285 -1.8126 -1.7887 -1.7789 -1.7494 -1.7334 -1.7266 -1.7150 -1.6238 -1.5931 -1.5308 -1.5008 -1.4966 -1.4934 -1.4884 -1.4778 -1.4591 -1.4379 -1.3953 -1.3924 -1.3792 -1.3507 -1.3405 -1.3129 -1.3002 -1.2970 -1.2843 -1.2310 -1.2186 -1.2063 -1.1303 -1.0486 -1.0432 -0.9735 -0.9676 -0.9285 -0.9218 -0.9184 -0.9159 -0.9068 -0.9043 -0.9014 -0.8910 -0.8474 -0.7383 -0.7315 -0.6922 -0.6870 -0.6593 -0.6377 -0.6259 -0.6136 -0.5719 -0.5510 -0.5364 -0.5166 -0.5155 -0.5129 -0.4984 -0.4882 -0.4685 -0.4596 -0.4489 -0.4054 -0.3750 -0.3699 -0.3023 -0.2636 -0.2613 -0.2400 -0.2386 -0.2331 -0.2251 -0.2088 -0.2079 -0.2046 -0.1923 -0.1561 -0.1428 -0.1157 -0.0962 -0.0901 -0.0663 -0.0626 -0.0307 -0.0261 -0.0097 -0.0034 0.0009 0.0026 0.0087 0.0415 0.0552 0.1036 0.1146 0.1266 0.1296 0.1386 0.1491 0.1606 0.1629 0.1889 0.1934 0.2084 0.3018 0.3100 0.3308 0.3371 0.3541 0.3573 0.3648 0.3732 0.3742 0.3767 0.4000 0.4086 0.4131 0.4433 0.4450 0.5095 0.5682 0.5698 0.5860 0.5959 0.6017 0.6137 0.6153 0.6246 0.6251 0.6292 0.6384 0.6519 0.6753 0.7573 0.7687 0.7752 0.7768 0.8171 0.8247 0.8310 0.8380 0.8935 0.8996 0.9003 0.9159 0.9309 0.9486 0.9756 0.9935 0.9972 1.0209 1.0241 1.0350 1.0842 1.0985 1.1207 1.1257 1.1310 1.1437 1.1563 1.1580 1.1689 1.1817 1.1877 1.1960 1.2109 1.2258 1.2495 1.2562 1.2588 1.2664 1.2708 1.2799 1.2923 1.3490 1.3561 1.3685 1.3729 1.3808 1.3848 1.3885 1.3950 1.4241 1.4418 1.4441 1.4724 1.4740 1.4792 1.4824 1.5200 1.5424 1.5456 1.5514 1.5530 1.5579 1.5722 1.5769 1.5806 1.5910 1.5995 1.6038 1.6175 1.6346 1.6391 1.6568 1.6590 1.6652 1.6685 1.6720 1.6766 1.6986 1.7006 1.7362 1.7409 1.7459 1.7474 1.7581 1.7800 1.8392 1.8572 1.8641 1.8955 1.8979 1.9591 2.1357 2.1410 2.1816 2.1885 2.3394 2.3414 2.3833 2.4202 2.4258 2.6100 2.8164 3.3673 3.4217 3.5735 3.6045 3.6267 3.7231 3.9225 4.0588 4.5915 4.6732 4.9376 4.9450 4.9638 5.0060 5.1895 5.2307 5.3692 5.5841 5.7409 6.0371 6.2695 6.4553 6.5275 6.7523 6.8557 6.9005 6.9600 7.0413 7.1810 7.2203 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5390 -13.4774 -7.3142 -6.8558 -6.0238 -5.9055 -5.0780 -5.0140 -5.0103 -4.1911 -4.1824 -4.1425 -3.8204 -3.5051 -3.1597 -3.1005 -2.8289 -2.6703 -2.5063 -2.4549 -2.4373 -2.2115 -2.1890 -2.1866 -2.1795 -2.1319 -2.1014 -2.0746 -2.0478 -2.0401 -2.0141 -1.9991 -1.9641 -1.9253 -1.7928 -1.7884 -1.7681 -1.7602 -1.7254 -1.7247 -1.7082 -1.6472 -1.6371 -1.6316 -1.6179 -1.6146 -1.5960 -1.5816 -1.5526 -1.5510 -1.5356 -1.5225 -1.4904 -1.4865 -1.4836 -1.4774 -1.4383 -1.4127 -1.4055 -1.3829 -1.3293 -1.3281 -1.1925 -1.1901 -1.1674 -1.1587 -1.1346 -1.0710 -1.0641 -1.0297 -1.0137 -1.0092 -0.9605 -0.9459 -0.9418 -0.9138 -0.8794 -0.8727 -0.7464 -0.7258 -0.7223 -0.7187 -0.7179 -0.7143 -0.6977 -0.6426 -0.6360 -0.6190 -0.6183 -0.6122 -0.5547 -0.5289 -0.5286 -0.5205 -0.4190 -0.3992 -0.3973 -0.3409 -0.3189 -0.3138 -0.2971 -0.2669 -0.2615 -0.2501 -0.2310 -0.2262 -0.2180 -0.2032 -0.1873 -0.1636 -0.1603 -0.1559 -0.1516 -0.1505 -0.0665 -0.0625 -0.0577 -0.0410 -0.0259 -0.0109 -0.0064 -0.0029 0.0058 0.0184 0.0223 0.0478 0.0496 0.0541 0.0696 0.0848 0.1134 0.1208 0.1233 0.1368 0.1503 0.1674 0.1767 0.1815 0.1935 0.2060 0.2614 0.3029 0.3091 0.3170 0.3348 0.3511 0.3529 0.3860 0.4045 0.4107 0.4207 0.4220 0.4224 0.4268 0.4305 0.4548 0.4619 0.5159 0.5633 0.5779 0.6196 0.6263 0.6292 0.6436 0.6494 0.6619 0.6659 0.6698 0.6773 0.6812 0.6844 0.7222 0.7502 0.7696 0.7824 0.7948 0.8331 0.8436 0.8467 0.8479 0.8574 0.9272 0.9344 0.9414 0.9471 0.9539 0.9866 1.0156 1.0220 1.0273 1.0668 1.0750 1.0772 1.0809 1.0902 1.0926 1.0973 1.1003 1.1266 1.1417 1.1456 1.1885 1.1958 1.2512 1.2519 1.2631 1.2666 1.2695 1.2754 1.3047 1.3184 1.3262 1.3279 1.3307 1.3451 1.3587 1.3686 1.3788 1.3905 1.3959 1.4336 1.4601 1.4846 1.4965 1.5108 1.5139 1.5601 1.5811 1.5834 1.5997 1.6097 1.6182 1.6210 1.6235 1.6423 1.6498 1.6510 1.6567 1.6620 1.6707 1.6836 1.7089 1.7196 1.7247 1.7315 1.7368 1.7404 1.7411 1.7499 1.7571 1.7596 1.7635 1.7704 1.7740 1.7772 1.8064 1.8419 1.8516 1.8534 1.9197 2.3341 2.4113 2.4451 2.4481 2.5766 2.9118 3.1124 3.1351 3.5533 3.5552 3.7669 3.8743 3.8942 3.9139 4.1420 4.1759 4.2424 4.2761 4.2907 4.4243 4.4283 4.5177 5.3561 5.4236 5.4849 5.5009 5.5141 5.5605 5.6546 5.9136 5.9179 6.0473 6.1580 6.4087 6.4309 6.5477 6.7055 6.7595 6.8006 6.8211 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5391 -13.4775 -7.3120 -6.8595 -6.3474 -5.9314 -5.3925 -5.3240 -4.4491 -4.0914 -3.6118 -3.6104 -3.2799 -3.0178 -2.9886 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0.3350 0.3525 0.3570 0.3655 0.3691 0.3757 0.3773 0.3983 0.4096 0.4112 0.4443 0.4495 0.5071 0.5666 0.5810 0.5852 0.5960 0.5993 0.6139 0.6178 0.6246 0.6262 0.6291 0.6359 0.6514 0.6727 0.7562 0.7688 0.7740 0.7764 0.8159 0.8218 0.8282 0.8476 0.8933 0.8993 0.9045 0.9159 0.9313 0.9477 0.9754 0.9959 0.9991 1.0155 1.0273 1.0348 1.0828 1.0981 1.1192 1.1249 1.1312 1.1428 1.1571 1.1610 1.1699 1.1805 1.1884 1.1959 1.2030 1.2257 1.2486 1.2563 1.2588 1.2651 1.2708 1.2792 1.2923 1.3473 1.3554 1.3658 1.3728 1.3806 1.3853 1.3885 1.3943 1.4218 1.4443 1.4489 1.4726 1.4740 1.4796 1.4817 1.5192 1.5433 1.5456 1.5511 1.5533 1.5584 1.5722 1.5751 1.5821 1.5916 1.5996 1.6049 1.6152 1.6327 1.6400 1.6554 1.6580 1.6640 1.6679 1.6718 1.6766 1.6957 1.7006 1.7369 1.7407 1.7460 1.7476 1.7596 1.7818 1.8373 1.8581 1.8646 1.8958 1.9012 1.9593 2.1349 2.1434 2.1821 2.1875 2.3340 2.3475 2.3732 2.4212 2.4301 2.6057 2.8187 3.3821 3.4046 3.5806 3.5863 3.6242 3.7060 3.9127 4.0549 4.6103 4.6547 4.9402 4.9435 4.9570 4.9927 5.1153 5.2542 5.3700 5.5717 5.7683 6.0372 6.2284 6.4416 6.5200 6.7387 6.8925 6.9176 6.9570 7.0381 7.1985 7.2192 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5390 -13.4774 -7.3143 -6.8555 -6.0232 -5.9065 -5.0792 -5.0145 -5.0089 -4.1917 -4.1794 -4.1431 -3.8225 -3.5070 -3.1540 -3.0981 -2.8392 -2.6691 -2.5050 -2.4548 -2.4352 -2.2114 -2.1889 -2.1870 -2.1795 -2.1302 -2.1000 -2.0776 -2.0475 -2.0401 -2.0141 -1.9981 -1.9641 -1.9254 -1.7928 -1.7883 -1.7686 -1.7599 -1.7252 -1.7247 -1.7083 -1.6486 -1.6367 -1.6289 -1.6175 -1.6145 -1.5984 -1.5818 -1.5523 -1.5498 -1.5356 -1.5242 -1.4912 -1.4866 -1.4840 -1.4774 -1.4372 -1.4128 -1.4065 -1.3828 -1.3291 -1.3280 -1.1924 -1.1896 -1.1672 -1.1581 -1.1346 -1.0710 -1.0639 -1.0301 -1.0147 -1.0102 -0.9562 -0.9440 -0.9432 -0.9139 -0.8803 -0.8737 -0.7416 -0.7342 -0.7228 -0.7190 -0.7171 -0.7149 -0.6994 -0.6459 -0.6362 -0.6197 -0.6174 -0.6120 -0.5523 -0.5290 -0.5284 -0.5079 -0.4283 -0.3989 -0.3970 -0.3406 -0.3193 -0.3117 -0.2973 -0.2675 -0.2602 -0.2500 -0.2305 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1.7368 1.7402 1.7411 1.7500 1.7571 1.7602 1.7635 1.7708 1.7734 1.7777 1.8064 1.8419 1.8507 1.8534 1.9189 2.3352 2.4124 2.4447 2.4487 2.5762 2.9056 3.1134 3.1339 3.5537 3.5552 3.7716 3.8762 3.8939 3.9262 4.1435 4.1705 4.2502 4.2768 4.2943 4.4233 4.4295 4.4883 5.3747 5.4167 5.4821 5.4983 5.5146 5.5463 5.7064 5.9104 5.9172 6.0310 6.1512 6.4089 6.4356 6.4901 6.7034 6.7801 6.8011 6.8587 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 35645 PWs) bands (ev): -18.5303 -13.4738 -7.3097 -6.8735 -6.7312 -5.9871 -5.7343 -4.4227 -3.8787 -3.8719 -3.8710 -3.8645 -3.1433 -3.0831 -3.0826 -3.0750 -2.9542 -2.6081 -2.2704 -2.2691 -2.2509 -2.2506 -2.1417 -2.0885 -2.0881 -2.0833 -2.0813 -2.0805 -2.0564 -2.0406 -2.0372 -2.0145 -2.0138 -1.9713 -1.5554 -1.5341 -1.4162 -1.3840 -1.3472 -1.3470 -1.3384 -1.3220 -1.3219 -1.2273 -1.2269 -1.2240 -1.1721 -1.0341 -1.0326 -1.0294 -1.0235 -1.0076 -0.9547 -0.9542 -0.9371 -0.8765 -0.7190 -0.7158 -0.7122 -0.7034 -0.5996 -0.5202 -0.5133 -0.5096 -0.5067 -0.5048 -0.4158 -0.4153 -0.4084 -0.4038 -0.3998 -0.3949 -0.3940 -0.3879 -0.3872 -0.3786 -0.3303 -0.3259 -0.3188 -0.2879 -0.2665 -0.2661 -0.2653 -0.2546 -0.1953 -0.1950 -0.1949 -0.1937 -0.0675 -0.0642 -0.0636 -0.0502 -0.0350 -0.0329 -0.0297 -0.0265 -0.0254 0.1422 0.1435 0.1719 0.1721 0.2237 0.2401 0.2452 0.2510 0.3045 0.3134 0.3289 0.3296 0.3544 0.3595 0.3602 0.3659 0.3725 0.4478 0.4545 0.4556 0.4576 0.4741 0.4769 0.5611 0.5740 0.5745 0.5802 0.5813 0.5837 0.5870 0.6429 0.6453 0.6547 0.6711 0.7751 0.7808 0.7879 0.8012 0.8022 0.8045 0.8144 0.8247 0.9128 0.9134 0.9979 1.0558 1.1218 1.1342 1.1367 1.1535 1.1587 1.1654 1.1715 1.1800 1.1806 1.1808 1.1816 1.2179 1.2195 1.2214 1.2428 1.2431 1.2609 1.2617 1.2721 1.3079 1.3414 1.3424 1.3449 1.3460 1.3564 1.3572 1.3795 1.4142 1.4180 1.4335 1.4570 1.4610 1.4660 1.4837 1.4876 1.4881 1.4931 1.5255 1.5415 1.5429 1.5464 1.5854 1.5862 1.5871 1.5962 1.6016 1.6208 1.6267 1.6355 1.6405 1.6715 1.6865 1.6875 1.6880 1.7022 1.7456 1.7520 1.7910 1.7997 1.8097 1.8218 1.8325 1.8897 1.9175 1.9254 1.9434 1.9511 1.9516 1.9530 1.9585 1.9589 1.9666 1.9698 1.9890 2.0329 2.0349 2.0383 2.0901 2.1236 2.1596 2.2363 2.2825 2.2844 2.3072 2.3331 2.3344 2.3348 2.3457 2.3532 2.3569 2.3594 2.3653 2.3704 2.3747 2.3881 2.3891 2.4154 2.4156 2.4675 2.4898 2.4903 2.4917 2.4947 2.4966 2.5071 2.5846 2.6117 2.6179 2.6185 2.6370 2.6397 2.6469 2.6491 2.6501 2.6581 2.7888 2.8190 2.8307 2.8539 2.9304 2.9574 3.0276 3.0396 3.0449 3.0716 3.2818 3.5010 3.5135 3.5180 3.5799 3.7413 3.7438 3.7463 3.7596 4.0187 4.0273 4.0354 4.1754 4.3082 5.1572 5.1692 5.2617 5.4048 5.4473 5.4713 5.7186 6.1063 6.5163 6.5360 6.7847 6.8011 6.8278 6.9261 7.0429 7.0510 7.0511 7.1110 k = 0.0000 0.0474 0.0000 ( 35675 PWs) bands (ev): -18.5303 -13.4737 -7.3124 -6.8520 -6.3973 -5.9511 -5.4347 -5.3646 -4.4770 -4.1133 -3.6071 -3.6031 -3.2567 -2.9662 -2.9063 -2.8969 -2.8960 -2.7237 -2.5831 -2.5033 -2.5018 -2.4451 -2.1105 -2.1047 -2.0823 -2.0615 -2.0271 -1.9339 -1.8938 -1.8472 -1.8358 -1.8273 -1.6869 -1.6657 -1.5123 -1.3983 -1.3876 -1.3797 -1.3750 -1.3535 -1.2735 -1.2379 -1.2345 -1.2323 -1.2164 -1.2077 -1.1593 -1.0402 -1.0273 -0.9786 -0.9713 -0.9581 -0.9375 -0.9348 -0.9311 -0.9245 -0.9188 -0.8680 -0.8643 -0.8459 -0.8351 -0.8269 -0.7615 -0.6590 -0.6348 -0.5612 -0.5386 -0.5142 -0.5028 -0.4950 -0.4805 -0.4457 -0.4409 -0.4173 -0.4048 -0.3957 -0.3891 -0.3814 -0.3564 -0.2845 -0.1727 -0.1516 -0.1491 -0.1220 -0.1143 -0.1125 -0.0930 -0.0778 -0.0364 -0.0293 -0.0249 -0.0068 0.0094 0.0116 0.0187 0.0215 0.1071 0.1102 0.1384 0.1630 0.2678 0.2791 0.2940 0.2956 0.3020 0.3081 0.3280 0.3307 0.3522 0.3590 0.3600 0.3639 0.4056 0.4295 0.4491 0.4739 0.4765 0.4775 0.5261 0.5344 0.5647 0.5687 0.5727 0.5765 0.6122 0.6286 0.6397 0.6432 0.6519 0.6741 0.7522 0.7718 0.7755 0.7965 0.8044 0.8114 0.8161 0.8496 0.9174 0.9202 0.9221 0.9666 0.9695 0.9735 0.9805 0.9874 1.0069 1.0106 1.0228 1.0289 1.0362 1.0635 1.0758 1.0846 1.0995 1.1697 1.1714 1.1867 1.1928 1.1961 1.2123 1.2404 1.2429 1.2488 1.2554 1.2663 1.3365 1.3392 1.3432 1.3669 1.3809 1.3870 1.4031 1.4110 1.4407 1.4546 1.4822 1.5242 1.5379 1.5410 1.5475 1.5607 1.5847 1.6250 1.6384 1.6420 1.6602 1.6636 1.6779 1.7023 1.7081 1.7352 1.7569 1.7864 1.7905 1.8214 1.8324 1.8332 1.8425 1.8688 1.8911 1.8939 1.9036 1.9327 1.9356 1.9588 1.9606 1.9791 2.0010 2.0069 2.0220 2.0259 2.0299 2.0377 2.0411 2.0446 2.0551 2.0825 2.1272 2.1295 2.1749 2.1773 2.1848 2.1887 2.2002 2.2210 2.2263 2.2316 2.2376 2.2489 2.2537 2.2582 2.2696 2.2763 2.2885 2.3084 2.3409 2.3465 2.3574 2.3796 2.3941 2.4037 2.4057 2.4144 2.4169 2.4258 2.4343 2.4593 2.4622 2.4964 2.5016 2.5047 2.5222 2.5740 2.6205 2.6453 2.6510 2.6920 2.7456 2.7501 2.7624 2.7744 2.7786 2.8765 2.8882 2.8914 2.9458 2.9846 3.1115 3.2815 3.6389 3.7035 3.7970 3.9607 3.9737 3.9961 4.1959 4.4267 4.8059 4.9028 5.0703 5.1895 5.2731 5.2867 5.3740 5.4324 5.5441 5.7420 5.9042 6.1530 6.3201 6.4632 6.7200 6.8542 6.8900 7.0113 7.0487 7.1244 7.3469 7.4056 k = 0.0474 0.0474 0.0000 ( 35580 PWs) bands (ev): -18.5301 -13.4747 -7.3117 -6.8505 -6.0641 -5.9137 -5.1190 -5.0524 -5.0486 -4.2081 -4.1999 -4.1529 -3.8324 -3.4543 -3.1086 -3.0505 -2.6876 -2.5252 -2.3720 -2.2852 -2.2677 -1.8834 -1.8710 -1.8675 -1.8601 -1.8428 -1.8033 -1.7887 -1.7806 -1.7538 -1.7416 -1.7020 -1.6614 -1.6316 -1.3826 -1.3794 -1.3703 -1.3581 -1.3407 -1.3380 -1.2571 -1.2534 -1.2144 -1.1900 -1.1840 -1.1691 -1.1581 -1.1381 -1.1244 -1.1191 -1.1090 -1.0788 -1.0068 -1.0054 -0.9814 -0.9614 -0.9406 -0.9282 -0.9212 -0.8508 -0.8038 -0.8015 -0.7963 -0.7535 -0.7516 -0.7158 -0.6668 -0.6143 -0.6061 -0.5623 -0.4906 -0.4868 -0.4649 -0.4421 -0.4386 -0.3968 -0.3944 -0.3858 -0.3380 -0.3142 -0.2842 -0.2447 -0.2422 -0.2325 -0.1838 -0.1737 -0.0927 -0.0904 -0.0353 -0.0347 -0.0021 -0.0007 0.0480 0.0484 0.1268 0.1643 0.1914 0.1966 0.2041 0.2185 0.2330 0.2366 0.2558 0.2569 0.2819 0.3362 0.3492 0.3511 0.3549 0.3725 0.3766 0.3798 0.3816 0.3906 0.4315 0.4400 0.4879 0.5658 0.5782 0.5808 0.6015 0.6051 0.6330 0.6448 0.6501 0.6644 0.6664 0.6671 0.6932 0.7008 0.7543 0.7598 0.7809 0.7916 0.7991 0.8103 0.8180 0.8194 0.8230 0.8466 0.8569 0.9168 0.9435 0.9516 0.9574 0.9643 0.9735 0.9830 0.9907 0.9941 1.0012 1.0298 1.0348 1.0509 1.0822 1.0867 1.0899 1.1131 1.2003 1.2133 1.2454 1.2478 1.2691 1.2762 1.2881 1.2940 1.2964 1.3025 1.3181 1.3408 1.3424 1.3964 1.4008 1.4171 1.4191 1.4314 1.4569 1.4856 1.4899 1.4913 1.4950 1.5509 1.5581 1.5603 1.5644 1.5792 1.5872 1.6581 1.6993 1.7003 1.7053 1.7077 1.7231 1.7453 1.7515 1.7549 1.7672 1.7736 1.7793 1.7991 1.8015 1.8444 1.8709 1.8872 1.8903 1.9242 1.9270 1.9337 1.9643 1.9833 1.9877 1.9901 1.9981 2.0024 2.0228 2.0285 2.0367 2.0476 2.0680 2.0716 2.0945 2.1320 2.1347 2.1529 2.2074 2.2203 2.2373 2.2632 2.2851 2.3100 2.3152 2.3243 2.3346 2.3407 2.3494 2.3647 2.3670 2.3682 2.3715 2.3826 2.4049 2.4511 2.4562 2.4642 2.4726 2.4835 2.4908 2.4941 2.5023 2.5100 2.5118 2.5263 2.5330 2.5456 2.5495 2.5715 2.5771 2.6194 2.6283 2.6430 2.8562 2.8722 2.9847 2.9854 3.0038 3.2857 3.5541 3.5771 4.0048 4.0131 4.0602 4.1969 4.2709 4.2876 4.4490 4.4934 4.5097 4.5169 4.5246 4.6815 4.6954 4.7358 5.4772 5.5646 5.6890 5.7290 5.7498 5.7557 5.8471 6.1314 6.1831 6.1879 6.2503 6.5707 6.6320 6.6708 6.7522 6.8180 6.9777 7.0025 k = 0.0474 0.0000 0.0000 ( 35675 PWs) bands (ev): -18.5302 -13.4748 -7.3094 -6.8549 -6.3963 -5.9334 -5.4375 -5.3682 -4.4826 -4.1178 -3.6039 -3.6029 -3.2722 -2.9452 -2.9073 -2.8961 -2.8951 -2.7356 -2.5779 -2.5034 -2.5011 -2.4374 -2.1104 -2.1051 -2.0818 -2.0632 -2.0372 -1.9344 -1.8923 -1.8479 -1.8333 -1.8233 -1.6867 -1.6664 -1.5101 -1.3983 -1.3890 -1.3821 -1.3740 -1.3569 -1.2736 -1.2384 -1.2358 -1.2324 -1.2146 -1.2078 -1.1602 -1.0398 -1.0281 -0.9791 -0.9716 -0.9571 -0.9383 -0.9350 -0.9313 -0.9242 -0.9182 -0.8678 -0.8633 -0.8464 -0.8328 -0.8283 -0.7625 -0.6592 -0.6354 -0.5575 -0.5371 -0.5165 -0.5049 -0.4964 -0.4814 -0.4440 -0.4415 -0.4201 -0.4025 -0.3954 -0.3891 -0.3852 -0.3549 -0.2834 -0.1721 -0.1513 -0.1494 -0.1217 -0.1148 -0.1126 -0.0935 -0.0774 -0.0365 -0.0285 -0.0249 -0.0068 0.0110 0.0120 0.0161 0.0217 0.1076 0.1102 0.1379 0.1642 0.2682 0.2790 0.2929 0.2966 0.3031 0.3072 0.3258 0.3317 0.3542 0.3566 0.3596 0.3634 0.4070 0.4294 0.4539 0.4747 0.4765 0.4778 0.5250 0.5335 0.5653 0.5668 0.5726 0.5775 0.6124 0.6271 0.6391 0.6442 0.6515 0.6716 0.7502 0.7719 0.7755 0.7958 0.8043 0.8142 0.8169 0.8496 0.9178 0.9202 0.9227 0.9535 0.9679 0.9770 0.9794 0.9880 1.0091 1.0122 1.0233 1.0245 1.0369 1.0619 1.0779 1.0915 1.0979 1.1678 1.1778 1.1881 1.1907 1.1964 1.2122 1.2399 1.2415 1.2437 1.2594 1.2662 1.3340 1.3355 1.3473 1.3671 1.3803 1.3869 1.4040 1.4161 1.4406 1.4539 1.4831 1.5239 1.5364 1.5414 1.5494 1.5598 1.5854 1.6213 1.6384 1.6393 1.6577 1.6660 1.6771 1.7023 1.7079 1.7352 1.7583 1.7870 1.7901 1.8137 1.8316 1.8335 1.8428 1.8674 1.8908 1.8928 1.9055 1.9320 1.9354 1.9569 1.9612 1.9760 2.0010 2.0061 2.0219 2.0250 2.0275 2.0364 2.0416 2.0451 2.0591 2.0835 2.1224 2.1365 2.1751 2.1773 2.1852 2.1887 2.2007 2.2198 2.2259 2.2304 2.2391 2.2451 2.2562 2.2621 2.2666 2.2760 2.2886 2.3089 2.3405 2.3463 2.3538 2.3798 2.3941 2.4037 2.4058 2.4140 2.4170 2.4259 2.4340 2.4593 2.4641 2.4966 2.5018 2.5064 2.5220 2.5721 2.6208 2.6458 2.6517 2.6921 2.7445 2.7511 2.7627 2.7745 2.7774 2.8710 2.8877 2.8939 2.9422 2.9909 3.1067 3.2838 3.6514 3.6886 3.7965 3.9386 3.9683 3.9937 4.1842 4.4261 4.8249 4.8836 5.0590 5.1900 5.2697 5.2811 5.2963 5.4665 5.5541 5.7330 5.9112 6.1540 6.3042 6.4412 6.7129 6.8544 6.8961 6.9944 7.0697 7.1854 7.3356 7.3980 k =-0.0474 0.0474-0.0000 ( 35580 PWs) bands (ev): -18.5301 -13.4747 -7.3117 -6.8502 -6.0638 -5.9144 -5.1203 -5.0528 -5.0471 -4.2087 -4.1966 -4.1535 -3.8346 -3.4564 -3.1024 -3.0478 -2.7011 -2.5231 -2.3681 -2.2851 -2.2652 -1.8816 -1.8709 -1.8685 -1.8600 -1.8460 -1.8032 -1.7885 -1.7803 -1.7539 -1.7411 -1.7000 -1.6615 -1.6315 -1.3830 -1.3790 -1.3704 -1.3580 -1.3410 -1.3373 -1.2590 -1.2471 -1.2201 -1.1901 -1.1842 -1.1691 -1.1612 -1.1381 -1.1242 -1.1192 -1.1095 -1.0766 -1.0068 -1.0051 -0.9816 -0.9597 -0.9403 -0.9284 -0.9226 -0.8506 -0.8040 -0.8013 -0.7963 -0.7536 -0.7515 -0.7157 -0.6669 -0.6146 -0.6061 -0.5616 -0.4902 -0.4841 -0.4644 -0.4434 -0.4383 -0.3978 -0.3940 -0.3913 -0.3380 -0.3136 -0.2884 -0.2444 -0.2429 -0.2331 -0.1879 -0.1614 -0.0932 -0.0882 -0.0363 -0.0337 -0.0021 -0.0007 0.0480 0.0484 0.1244 0.1644 0.1912 0.1968 0.2042 0.2193 0.2328 0.2367 0.2555 0.2574 0.2818 0.3357 0.3495 0.3505 0.3549 0.3725 0.3766 0.3802 0.3820 0.3906 0.4316 0.4397 0.4879 0.5657 0.5782 0.5812 0.6009 0.6063 0.6318 0.6454 0.6510 0.6641 0.6665 0.6672 0.6925 0.7010 0.7534 0.7605 0.7805 0.7908 0.8002 0.8095 0.8184 0.8194 0.8233 0.8463 0.8550 0.9157 0.9435 0.9518 0.9580 0.9653 0.9710 0.9838 0.9922 0.9939 1.0012 1.0317 1.0368 1.0495 1.0819 1.0868 1.0900 1.1134 1.1976 1.2142 1.2454 1.2472 1.2650 1.2796 1.2882 1.2937 1.2960 1.3019 1.3221 1.3408 1.3425 1.3958 1.3979 1.4173 1.4195 1.4323 1.4567 1.4849 1.4904 1.4919 1.4950 1.5501 1.5579 1.5606 1.5639 1.5793 1.5854 1.6545 1.6987 1.7021 1.7053 1.7080 1.7205 1.7468 1.7520 1.7551 1.7697 1.7728 1.7795 1.7977 1.8034 1.8452 1.8710 1.8878 1.8908 1.9269 1.9310 1.9320 1.9644 1.9840 1.9861 1.9907 1.9974 2.0006 2.0146 2.0340 2.0375 2.0477 2.0643 2.0729 2.0944 2.1322 2.1354 2.1527 2.2083 2.2204 2.2374 2.2621 2.2854 2.3098 2.3161 2.3247 2.3359 2.3402 2.3494 2.3646 2.3669 2.3684 2.3703 2.3826 2.4050 2.4514 2.4565 2.4640 2.4728 2.4832 2.4909 2.4940 2.5022 2.5102 2.5124 2.5260 2.5329 2.5458 2.5500 2.5694 2.5771 2.6194 2.6283 2.6414 2.8569 2.8754 2.9831 2.9850 3.0030 3.2819 3.5549 3.5762 4.0054 4.0130 4.0647 4.2075 4.2735 4.2875 4.4563 4.4956 4.5013 4.5225 4.5237 4.6777 4.6949 4.7163 5.4818 5.5521 5.7093 5.7329 5.7486 5.7586 5.8733 6.1120 6.1828 6.1889 6.2542 6.5156 6.6312 6.6521 6.7546 6.8541 6.9917 7.0019 the Fermi energy is 2.2988 ev ! total energy = -4875.93793496 Ry Harris-Foulkes estimate = -4875.93793496 Ry estimated scf accuracy < 8.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70732.58433713 Ry hartree contribution = 35902.88819513 Ry xc contribution = -2022.10572213 Ry ewald contribution = 31978.18232373 Ry Dispersion Correction = -2.25694464 Ry smearing contrib. (-TS) = -0.06144991 Ry total magnetization = 29.87 Bohr mag/cell absolute magnetization = 34.71 Bohr mag/cell convergence has been achieved in 47 iterations negative rho (up, down): 6.204E-04 4.908E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000164 0.00032540 0.00785864 atom 2 type 1 force = -0.00037058 -0.00000505 0.00781852 atom 3 type 1 force = -0.00008048 0.00004226 0.00614411 atom 4 type 1 force = 0.00003076 -0.00004886 0.00730234 atom 5 type 1 force = 0.00019579 0.00010798 -0.01442772 atom 6 type 1 force = -0.00006921 -0.00028788 -0.01450880 atom 7 type 1 force = -0.00012259 -0.00020711 0.00028618 atom 8 type 1 force = -0.00006275 0.00025269 0.00047389 atom 9 type 1 force = -0.00027866 0.00001142 -0.00012672 atom 10 type 1 force = -0.00024589 0.00053897 -0.00024965 atom 11 type 1 force = 0.00027628 -0.00011350 -0.00016344 atom 12 type 1 force = -0.00014012 -0.00018401 0.00015099 atom 13 type 1 force = -0.00001324 -0.00037239 0.00784660 atom 14 type 1 force = 0.00027548 0.00001162 0.00784668 atom 15 type 1 force = -0.00009807 -0.00008980 0.00614827 atom 16 type 1 force = 0.00004732 0.00006534 0.00625539 atom 17 type 1 force = 0.00009588 -0.00056908 -0.01445871 atom 18 type 1 force = 0.00027972 -0.00028313 -0.01404059 atom 19 type 1 force = 0.00003563 0.00015354 0.00003722 atom 20 type 1 force = 0.00006719 0.00013415 0.00010431 atom 21 type 1 force = 0.00019089 -0.00034123 -0.00008684 atom 22 type 1 force = -0.00013738 0.00039829 -0.00022998 atom 23 type 1 force = -0.00010648 -0.00029714 0.00012638 atom 24 type 1 force = 0.00009279 0.00006797 0.00010913 atom 25 type 1 force = 0.00000494 -0.00029024 0.00786566 atom 26 type 1 force = 0.00038185 0.00000844 0.00781573 atom 27 type 1 force = 0.00007942 0.00005356 0.00619772 atom 28 type 1 force = -0.00000325 -0.00004715 0.00621773 atom 29 type 1 force = 0.00014570 -0.00036005 -0.01401480 atom 30 type 1 force = 0.00040825 -0.00027674 -0.01445721 atom 31 type 1 force = -0.00010056 0.00010672 0.00010025 atom 32 type 1 force = 0.00003096 0.00003473 0.00031882 atom 33 type 1 force = -0.00019015 0.00025903 -0.00005534 atom 34 type 1 force = 0.00021427 0.00002389 -0.00024711 atom 35 type 1 force = -0.00004100 0.00009283 0.00019089 atom 36 type 1 force = 0.00026756 -0.00007721 0.00003901 atom 37 type 1 force = 0.00000904 0.00026210 0.00781354 atom 38 type 1 force = -0.00025671 0.00001780 0.00785580 atom 39 type 1 force = 0.00008567 -0.00008925 0.00612156 atom 40 type 1 force = -0.00003987 0.00004619 0.00628293 atom 41 type 1 force = 0.00024719 -0.00031730 -0.01386513 atom 42 type 1 force = 0.00007669 -0.00043207 -0.01394273 atom 43 type 1 force = -0.00029093 0.00018079 0.00005787 atom 44 type 1 force = 0.00003202 -0.00007529 -0.00016228 atom 45 type 1 force = -0.00002914 0.00003254 0.00016220 atom 46 type 1 force = 0.00008498 -0.00003040 0.00024641 atom 47 type 1 force = -0.00010600 -0.00006349 -0.00004459 atom 48 type 1 force = -0.00026947 0.00049655 -0.00000205 atom 49 type 2 force = -0.00015822 0.00002534 -0.00012339 atom 50 type 2 force = -0.00019559 -0.00027541 0.00020087 atom 51 type 3 force = -0.00054075 0.00043524 -0.00005076 atom 52 type 3 force = -0.00000297 0.00080336 -0.00013166 atom 53 type 3 force = -0.00039396 -0.00021655 -0.00085826 atom 54 type 3 force = 0.00068611 0.00036158 0.00025215 Total force = 0.002394 Total SCF correction = 0.000022 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.204E-04 4.908E-04 total stress (Ry/bohr**3) (kbar) P= -27.86 -0.00024927 -0.00000012 -0.00000132 -36.67 -0.02 -0.19 -0.00000012 -0.00025072 0.00000209 -0.02 -36.88 0.31 -0.00000132 0.00000209 -0.00006825 -0.19 0.31 -10.04 bfgs converged in 94 scf cycles and 93 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -4875.9379349637 Ry Begin final coordinates ATOMIC_POSITIONS (alat) Ni 3.519801596 3.519801948 0.028538713 0 0 0 Ni 1.761851499 1.761851675 0.028543809 0 0 0 Ni 1.761850371 3.519798680 1.738444237 0 0 0 Ni 3.519798503 1.761850724 1.738444237 0 0 0 Ni 3.519800032 3.519800384 3.510863620 0 0 0 Ni 1.761851409 1.761851585 3.510857843 0 0 0 Ni 1.765889353 3.515943167 5.207324678 Ni 3.519836943 1.758685187 5.205508977 Ni 3.520476885 3.498551080 6.930948691 Ni 1.780679753 1.760326898 6.930370849 Ni 1.747645050 3.530429516 8.601394808 Ni 3.531278277 1.766724582 8.702845827 Ni 3.519801482 7.035693510 0.028539479 0 0 0 Ni 1.761850880 5.277748868 0.028539803 0 0 0 Ni 1.761849984 7.035695867 1.738440351 0 0 0 Ni 3.519798336 5.277746082 1.738449354 0 0 0 Ni 3.519799455 7.035691377 3.510860540 0 0 0 Ni 1.761851206 5.277741360 3.510860476 0 0 0 Ni 1.765513061 7.034383202 5.207863583 Ni 3.520508013 5.274687129 5.206017845 Ni 3.519997442 7.045674358 6.926607641 Ni 1.771310063 5.269322149 6.911485918 Ni 1.741607205 7.017511029 8.581719813 Ni 3.525033043 5.279671691 8.597339312 Ni 7.035693158 3.519802186 0.028539479 0 0 0 Ni 5.277748692 1.761851408 0.028539803 0 0 0 Ni 5.277745729 3.519798865 1.738449354 0 0 0 Ni 7.035695690 1.761850688 1.738440351 0 0 0 Ni 7.035691025 3.519800159 3.510860540 0 0 0 Ni 5.277741183 1.761851735 3.510860476 0 0 0 Ni 5.277216916 3.515290408 5.207817501 Ni 7.038318009 1.760721991 5.204435287 Ni 7.041239584 3.509824575 6.911232830 Ni 5.262973334 1.759481601 6.920759000 Ni 5.296722063 3.528878660 8.588010662 Ni 7.031953522 1.753826761 8.588229046 Ni 7.035692632 7.035693336 0.028540671 0 0 0 Ni 5.277748543 5.277749072 0.028535426 0 0 0 Ni 5.277745472 7.035695663 1.738445148 0 0 0 Ni 7.035695134 5.277746177 1.738445148 0 0 0 Ni 7.035690802 7.035691506 3.510857294 0 0 0 Ni 5.277740685 5.277741214 3.510863368 0 0 0 Ni 5.277455128 7.034090826 5.206861006 Ni 7.037700451 5.273873444 5.205918553 Ni 7.040591915 7.036085763 6.901186552 Ni 5.273563861 5.270322670 6.906390568 Ni 5.303980356 7.012453916 8.572313658 Ni 7.037700665 5.273350683 8.590691875 N 3.562975351 1.521058377 10.694223559 N 2.338965820 1.896271226 11.394243776 H 4.332403582 2.080106454 11.077787181 H 3.794600244 0.523399343 10.820676348 H 2.210482856 1.257531302 12.188838636 H 1.577748840 1.713998453 10.719188796 End final coordinates Writing output data file Ni-100-Perfect-N2H4-G-Bridge.save/ init_run : 3.94s CPU 5.72s WALL ( 1 calls) electrons : 20670.14s CPU 20857.12s WALL ( 44 calls) update_pot : 157.05s CPU 157.37s WALL ( 43 calls) forces : 219.08s CPU 219.72s WALL ( 44 calls) stress : 1014.65s CPU 1015.57s WALL ( 44 calls) Called by init_run: wfcinit : 0.80s CPU 2.36s WALL ( 1 calls) potinit : 0.23s CPU 0.36s WALL ( 1 calls) hinit0 : 2.21s CPU 2.26s WALL ( 1 calls) Called by electrons: c_bands : 16960.64s CPU 17108.71s WALL ( 2784 calls) sum_band : 2666.95s CPU 2686.93s WALL ( 2784 calls) v_of_rho : 532.66s CPU 536.40s WALL ( 2817 calls) newd : 295.64s CPU 296.53s WALL ( 2817 calls) mix_rho : 98.62s CPU 98.95s WALL ( 2784 calls) Called by c_bands: init_us_2 : 179.88s CPU 180.97s WALL ( 16968 calls) cegterg : 14193.14s CPU 14298.73s WALL ( 8352 calls) Called by sum_band: sum_band:bec : 24.17s CPU 24.20s WALL ( 8352 calls) addusdens : 369.68s CPU 371.33s WALL ( 2784 calls) Called by *egterg: h_psi : 7173.34s CPU 7221.29s WALL ( 18209 calls) s_psi : 1683.29s CPU 1684.19s WALL ( 18209 calls) g_psi : 33.03s CPU 33.11s WALL ( 9857 calls) cdiaghg : 2221.00s CPU 2271.17s WALL ( 18044 calls) Called by h_psi: h_psi:pot : 7102.97s CPU 7150.77s WALL ( 18209 calls) h_psi:calbec : 1708.48s CPU 1709.62s WALL ( 18209 calls) vloc_psi : 3696.20s CPU 3742.15s WALL ( 18209 calls) add_vuspsi : 1698.17s CPU 1698.89s WALL ( 18209 calls) General routines calbec : 2615.40s CPU 2617.27s WALL ( 27221 calls) fft : 361.86s CPU 363.27s WALL ( 72207 calls) ffts : 12.20s CPU 12.29s WALL ( 11202 calls) fftw : 4225.01s CPU 4275.86s WALL (12686882 calls) interpolate : 39.52s CPU 39.67s WALL ( 5634 calls) Parallel routines fft_scatt_xy : 683.78s CPU 691.14s WALL (12770291 calls) fft_scatt_yz : 1176.33s CPU 1191.98s WALL (12770291 calls) PWSCF : 6h 8m CPU 8h 6m WALL 11h This run was terminated on: 21:36:53 14Nov2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=