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