tuto_Wed4/ 0000775 0001750 0001750 00000000000 13252507402 011664 5 ustar carla carla tuto_Wed4/exercise2/ 0000775 0001750 0001750 00000000000 13252527362 013564 5 ustar carla carla tuto_Wed4/exercise2/sic.epw.in 0000664 0001750 0001750 00000002120 13252507372 015456 0 ustar carla carla --
&inputepw
prefix = 'sic'
amass(1) = 28.0855
amass(2) = 12.0107
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
lpolar = .true.
wannierize = .true.
nbndsub = 4
nbndskip = 0
num_iter = 300
proj(1) = 'Si:sp3'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
prtgkk = .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 7.0
eptemp = 20
degaussw = 0.05
filqf = 'path.dat'
nkf1 = 1
nkf2 = 1
nkf3 = 1
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 -0.555111512312578E-16 0.666666666666667E+00
tuto_Wed4/exercise2/sic.nscf.in 0000664 0001750 0001750 00000027042 13252507372 015626 0 ustar carla carla &control
calculation = 'nscf'
prefix = 'sic'
wf_collect = .false.
pseudo_dir = './'
outdir = './'
/
&system
ibrav = 2
celldm(1) = 8.237
nat = 2
ntyp = 2
ecutwfc = 30.0
nbnd = 4
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
C 12.01078 C.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS crystal
216
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tuto_Wed4/exercise2/sic.ph.in 0000664 0001750 0001750 00000000222 13252507372 015273 0 ustar carla carla --
&inputph
prefix = 'sic'
fildvscf = 'dvscf'
ldisp = .true
fildyn = 'sic.dyn'
nq1=3,
nq2=3,
nq3=3,
tr2_ph = 1.0d-12
/
tuto_Wed4/exercise2/Si.pz-vbc.UPF 0000664 0001750 0001750 00000177363 13252527362 015734 0 ustar carla carla
Generated using unknown code
Author: von Barth and Car Generation date: before 1984
Info: Si LDA 3s2 3p2 VonBarth-Car, l=2 local
0 The Pseudo was generated with a Non-Relativistic Calculation
0.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
0 Version Number
Si Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
4.00000000000 Z valence
0.00000000000 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
1 Max angular momentum component
431 Number of points in mesh
2 2 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
3P 1 2.00
1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03
1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03
1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03
1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03
1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03
2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03
2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03
2.63451195723E-03 2.70120494495E-03 2.76958627369E-03 2.83969868402E-03
2.91158599845E-03 2.98529314892E-03 3.06086620479E-03 3.13835240167E-03
3.21780017097E-03 3.29925917012E-03 3.38278031365E-03 3.46841580500E-03
3.55621916913E-03 3.64624528601E-03 3.73855042489E-03 3.83319227948E-03
3.93023000403E-03 4.02972425027E-03 4.13173720535E-03 4.23633263067E-03
4.34357590180E-03 4.45353404926E-03 4.56627580048E-03 4.68187162272E-03
4.80039376712E-03 4.92191631390E-03 5.04651521860E-03 5.17426835959E-03
5.30525558674E-03 5.43955877133E-03 5.57726185723E-03 5.71845091334E-03
5.86321418742E-03 6.01164216124E-03 6.16382760710E-03 6.31986564586E-03
6.47985380639E-03 6.64389208648E-03 6.81208301540E-03 6.98453171795E-03
7.16134598020E-03 7.34263631681E-03 7.52851604013E-03 7.71910133106E-03
7.91451131160E-03 8.11486811934E-03 8.32029698382E-03 8.53092630477E-03
8.74688773236E-03 8.96831624951E-03 9.19535025627E-03 9.42813165627E-03
9.66680594547E-03 9.91152230307E-03 1.01624336848E-02 1.04196969183E-02
1.06834728016E-02 1.09539262032E-02 1.12312261653E-02 1.15155460093E-02
1.18070634444E-02 1.21059606785E-02 1.24124245322E-02 1.27266465552E-02
1.30488231466E-02 1.33791556773E-02 1.37178506158E-02 1.40651196574E-02
1.44211798568E-02 1.47862537629E-02 1.51605695591E-02 1.55443612047E-02
1.59378685820E-02 1.63413376461E-02 1.67550205781E-02 1.71791759435E-02
1.76140688530E-02 1.80599711289E-02 1.85171614747E-02 1.89859256492E-02
1.94665566453E-02 1.99593548730E-02 2.04646283472E-02 2.09826928803E-02
2.15138722794E-02 2.20584985491E-02 2.26169120985E-02 2.31894619542E-02
2.37765059784E-02 2.43784110929E-02 2.49955535079E-02 2.56283189576E-02
2.62771029408E-02 2.69423109688E-02 2.76243588182E-02 2.83236727911E-02
2.90406899815E-02 2.97758585485E-02 3.05296379963E-02 3.13024994618E-02
3.20949260084E-02 3.29074129285E-02 3.37404680529E-02 3.45946120682E-02
3.54703788422E-02 3.63683157577E-02 3.72889840544E-02 3.82329591799E-02
3.92008311496E-02 4.01932049148E-02 4.12107007415E-02 4.22539545976E-02
4.33236185509E-02 4.44203611761E-02 4.55448679730E-02 4.66978417950E-02
4.78800032883E-02 4.90920913422E-02 5.03348635513E-02 5.16090966887E-02
5.29155871916E-02 5.42551516589E-02 5.56286273622E-02 5.70368727685E-02
5.84807680770E-02 5.99612157692E-02 6.14791411732E-02 6.30354930418E-02
6.46312441454E-02 6.62673918806E-02 6.79449588929E-02 6.96649937163E-02
7.14285714286E-02 7.32367943232E-02 7.50907925983E-02 7.69917250632E-02
7.89407798625E-02 8.09391752191E-02 8.29881601949E-02 8.50890154723E-02
8.72430541543E-02 8.94516225851E-02 9.17161011920E-02 9.40379053477E-02
9.64184862554E-02 9.88593318558E-02 1.01361967757E-01 1.03927958187E-01
1.06558906974E-01 1.09256458547E-01 1.12022298964E-01 1.14858156963E-01
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2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04
2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04
3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04
3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04
4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04
5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04
7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04
8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03
1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03
1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03
1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03
1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03
2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03
2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03
3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03
4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03
5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03
6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03
7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03
9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02
1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02
1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02
1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02
2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02
2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02
3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02
3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02
4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02
5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02
7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02
8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02
1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01
1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01
1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01
1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01
2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01
2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01
3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01
3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01
4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01
5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01
6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01
7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01
8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01
9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00
1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00
1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00
1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00
1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00
1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00
1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00
1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01
8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01
5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01
3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01
1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02
3.25619009130E-02 1.40643868234E-02 -4.14221888248E-04 -1.12499692866E-02
-1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02
-2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02
-1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03
-6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03
-1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04
-3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05
-4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06
-3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07
-1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09
-1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11
-1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13
-2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
2 Number of nonzero Dij
1 1 1.52388501179E+00
2 2 3.68330413052E+00
3S 0 2.00 Wavefunction
1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04
2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04
2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04
2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04
2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04
3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04
3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04
3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04
4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04
4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04
5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04
5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04
6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04
6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04
7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04
8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04
9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04
1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03
1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03
1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03
1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03
1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03
1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03
1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03
2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03
2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03
2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03
2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03
3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03
3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03
3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03
4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03
4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03
5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03
5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03
6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03
6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03
7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03
8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03
9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03
1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02
1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02
1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02
1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02
1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02
1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02
1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02
2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02
2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02
2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02
3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02
3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02
3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02
4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02
5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02
5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02
6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02
7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02
9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01
1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01
1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01
1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01
1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01
2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01
2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01
3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01
4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01
4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01
5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01
6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01
6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01
7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01
7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01
7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01
6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01
6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01
5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01
4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01
4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01
3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01
2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01
1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01
1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02
8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02
5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02
3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02
1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02
1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03
4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03
2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03
9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04
3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04
1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05
3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05
8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06
1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07
3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07
6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08
8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09
9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10
8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11
6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13
3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14
1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16
3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17
7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19
9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21
7.96317720000E-22 2.20876360000E-22 5.92893960000E-23
3P 1 2.00 Wavefunction
5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07
6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07
8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07
1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06
1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06
1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06
1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06
2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06
2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06
3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06
4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06
5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06
6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06
7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06
9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05
1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05
1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05
1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05
2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05
2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05
3.04905670000E-05 3.20538700000E-05 3.36973270000E-05 3.54250480000E-05
3.72413530000E-05 3.91507850000E-05 4.11581180000E-05 4.32683730000E-05
4.54868260000E-05 4.78190260000E-05 5.02708040000E-05 5.28482920000E-05
5.55579360000E-05 5.84065120000E-05 6.14011440000E-05 6.45493210000E-05
6.78589160000E-05 7.13382060000E-05 7.49958920000E-05 7.88411230000E-05
8.28835140000E-05 8.71331750000E-05 9.16007350000E-05 9.62973680000E-05
1.01234820000E-04 1.06425440000E-04 1.11882200000E-04 1.17618770000E-04
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tuto_Wed4/exercise2/C.UPF 0000664 0001750 0001750 00000231326 13252527362 014331 0 ustar carla carla
Generated using Fritz-Haber code
Author: Feliciano Giustino Generation date: 2005-09-18
Info: automatically converted from FHI format
1 The Pseudo was generated with a Scalar-Relativistic Calculation
0.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu (eV)
2s 0 0 2.00 1.4981530 0.00000000000 -13.6446577
2p 0 1 2.00 1.4981530 0.00000000000 -5.4206290
3d 0 2 0.00 1.4981530 0.00000000000 -5.4206290
0 Version Number
C Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
4.00000000000 Z valence
-5.34834 Total energy (Ha)
0.0000000 0.0000000 Suggested cutoff for wfc and rho
1 Max angular momentum component
461 Number of points in mesh
3 2 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2s 0 2.00
2p 1 2.00
3d 2 0.00
1.04166666667E-03 1.06739583333E-03 1.09376051042E-03 1.12077639502E-03
1.14845957198E-03 1.17682652341E-03 1.20589413854E-03 1.23567972376E-03
1.26620101294E-03 1.29747617796E-03 1.32952383955E-03 1.36236307839E-03
1.39601344642E-03 1.43049497855E-03 1.46582820452E-03 1.50203416117E-03
1.53913440495E-03 1.57715102476E-03 1.61610665507E-03 1.65602448945E-03
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0.00000000000E+00
2 1 Beta L
377
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2.80601078575E-01 2.54909618705E-01 2.20973988442E-01 1.81300848969E-01
1.38925580462E-01 9.72888418814E-02 5.99877075552E-02 3.03462096999E-02
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0.00000000000E+00
2 Number of nonzero Dij
1 1 1.29688449256E+00
2 2 -3.74568289496E+00
2s 0 2.00 Wavefunction
7.72899582089E-04 7.91990201767E-04 8.11552359750E-04 8.31597703036E-04
8.52138166795E-04 8.73185980986E-04 8.94753677069E-04 9.16854096228E-04
9.39500396797E-04 9.62706062126E-04 9.86484908611E-04 1.01085109392E-03
1.03581912542E-03 1.06140386882E-03 1.08762055702E-03 1.11448479918E-03
1.14201259001E-03 1.17022031932E-03 1.19912478173E-03 1.22874318673E-03
1.25909316886E-03 1.29019279828E-03 1.32206059149E-03 1.35471552235E-03
1.38817703340E-03 1.42246504743E-03 1.45759997934E-03 1.49360274830E-03
1.53049479021E-03 1.56829807046E-03 1.60703509699E-03 1.64672893376E-03
1.68740321439E-03 1.72908215632E-03 1.77179057517E-03 1.81555389957E-03
1.86039818626E-03 1.90635013562E-03 1.95343710759E-03 2.00168713795E-03
2.05112895501E-03 2.10179199674E-03 2.15370642827E-03 2.20690315991E-03
2.26141386549E-03 2.31727100129E-03 2.37450782533E-03 2.43315841720E-03
2.49325769836E-03 2.55484145292E-03 2.61794634898E-03 2.68260996047E-03
2.74887078951E-03 2.81676828938E-03 2.88634288800E-03 2.95763601202E-03
3.03069011152E-03 3.10554868527E-03 3.18225630667E-03 3.26085865030E-03
3.34140251914E-03 3.42393587245E-03 3.50850785437E-03 3.59516882317E-03
3.68397038132E-03 3.77496540618E-03 3.86820808157E-03 3.96375393002E-03
4.06165984590E-03 4.16198412934E-03 4.26478652095E-03 4.37012823749E-03
4.47807200830E-03 4.58868211278E-03 4.70202441868E-03 4.81816642137E-03
4.93717728415E-03 5.05912787944E-03 5.18409083112E-03 5.31214055779E-03
5.44335331723E-03 5.57780725189E-03 5.71558243551E-03 5.85676092090E-03
6.00142678899E-03 6.14966619892E-03 6.30156743958E-03 6.45722098228E-03
6.61671953482E-03 6.78015809682E-03 6.94763401654E-03 7.11924704901E-03
7.29509941565E-03 7.47529586541E-03 7.65994373736E-03 7.84915302491E-03
8.04303644158E-03 8.24170948848E-03 8.44529052336E-03 8.65390083154E-03
8.86766469848E-03 9.08670948421E-03 9.31116569969E-03 9.54116708494E-03
9.77685068931E-03 1.00183569536E-02 1.02658297943E-02 1.05194166901E-02
1.07792687701E-02 1.10455409051E-02 1.13183918002E-02 1.15979840902E-02
1.18844844381E-02 1.21780636342E-02 1.24788967003E-02 1.27871629938E-02
1.31030463169E-02 1.34267350268E-02 1.37584221496E-02 1.40983054968E-02
1.44465877851E-02 1.48034767586E-02 1.51691853147E-02 1.55439316333E-02
1.59279393086E-02 1.63214374852E-02 1.67246609970E-02 1.71378505104E-02
1.75612526702E-02 1.79951202501E-02 1.84397123071E-02 1.88952943393E-02
1.93621384487E-02 1.98405235074E-02 2.03307353287E-02 2.08330668428E-02
2.13478182765E-02 2.18752973383E-02 2.24158194085E-02 2.29697077336E-02
2.35372936268E-02 2.41189166733E-02 2.47149249412E-02 2.53256751989E-02
2.59515331370E-02 2.65928735977E-02 2.72500808093E-02 2.79235486283E-02
2.86136807873E-02 2.93208911504E-02 3.00456039752E-02 3.07882541830E-02
3.15492876358E-02 3.23291614219E-02 3.31283441492E-02 3.39473162472E-02
3.47865702778E-02 3.56466112553E-02 3.65279569755E-02 3.74311383548E-02
3.83566997795E-02 3.93051994656E-02 4.02772098295E-02 4.12733178701E-02
4.22941255626E-02 4.33402502648E-02 4.44123251361E-02 4.55109995696E-02
4.66369396386E-02 4.77908285569E-02 4.89733671547E-02 5.01852743698E-02
5.14272877557E-02 5.27001640061E-02 5.40046794984E-02 5.53416308545E-02
5.67118355227E-02 5.81161323788E-02 5.95553823496E-02 6.10304690583E-02
6.25422994938E-02 6.40918047050E-02 6.56799405200E-02 6.73076882940E-02
6.89760556848E-02 7.06860774589E-02 7.24388163292E-02 7.42353638259E-02
7.60768412026E-02 7.79644003795E-02 7.98992249252E-02 8.18825310798E-02
8.39155688213E-02 8.59996229774E-02 8.81360143858E-02 9.03261011050E-02
9.25712796789E-02 9.48729864583E-02 9.72326989815E-02 9.96519374191E-02
1.02132266084E-01 1.04675295015E-01 1.07282681629E-01 1.09956132458E-01
1.12697404965E-01 1.15508309449E-01 1.18390711039E-01 1.21346531791E-01
1.24377752882E-01 1.27486416910E-01 1.30674630313E-01 1.33944565899E-01
1.37298465507E-01 1.40738642788E-01 1.44267486131E-01 1.47887461718E-01
1.51601116735E-01 1.55411082719E-01 1.59320079071E-01 1.63330916720E-01
1.67446501938E-01 1.71669840330E-01 1.76004040967E-01 1.80452320681E-01
1.85018008507E-01 1.89704550266E-01 1.94515513273E-01 1.99454591152E-01
2.04525608736E-01 2.09732527020E-01 2.15079448125E-01 2.20570620226E-01
2.26210442376E-01 2.32003469152E-01 2.37954415036E-01 2.44068158395E-01
2.50349744946E-01 2.56804390524E-01 2.63437482948E-01 2.70254582767E-01
2.77261422581E-01 2.84463904609E-01 2.91868096116E-01 2.99480222227E-01
3.07306655580E-01 3.15353902194E-01 3.23628582820E-01 3.32137408898E-01
3.40887152175E-01 3.49884606825E-01 3.59136542809E-01 3.68649649003E-01
3.78430464459E-01 3.88485295936E-01 3.98820119675E-01 4.09440465138E-01
4.20351278249E-01 4.31556761506E-01 4.43060188133E-01 4.54863687383E-01
4.66967998058E-01 4.79372187383E-01 4.92073332632E-01 5.05066163317E-01
5.18342662447E-01 5.31891626388E-01 5.45698184275E-01 5.59743279823E-01
5.74003120915E-01 5.88448605424E-01 6.03044735676E-01 6.17750038549E-01
6.32516013656E-01 6.47286638155E-01 6.61997963339E-01 6.76577845003E-01
6.90945856090E-01 7.05013435675E-01 7.18684331974E-01 7.31855397590E-01
7.44417791276E-01 7.56258630502E-01 7.67263121572E-01 7.77317167472E-01
7.86310417221E-01 7.94139674002E-01 8.00712523993E-01 8.05950986144E-01
8.09794919941E-01 8.12204870391E-01 8.13163986423E-01 8.12678632977E-01
8.10777343645E-01 8.07507849822E-01 8.02932101002E-01 7.97119497366E-01
7.90139046893E-01 7.82051918367E-01 7.72907007955E-01 7.62743088331E-01
7.51597470841E-01 7.39511837107E-01 7.26530665320E-01 7.12701159589E-01
6.98073192523E-01 6.82699017246E-01 6.66633011987E-01 6.49931409622E-01
6.32652019137E-01 6.14853940950E-01 5.96597277813E-01 5.77942843066E-01
5.58951867598E-01 5.39685707480E-01 5.20205553727E-01 5.00572145629E-01
4.80845489157E-01 4.61084581878E-01 4.41347145777E-01 4.21689369357E-01
4.02165660366E-01 3.82828410453E-01 3.63727773086E-01 3.44911455973E-01
3.26424529263E-01 3.08309250726E-01 2.90604909090E-01 2.73347686629E-01
2.56570542068E-01 2.40303114704E-01 2.24571650616E-01 2.09398951624E-01
1.94804347544E-01 1.80803692100E-01 1.67409382626E-01 1.54630403517E-01
1.42472393105E-01 1.30937733412E-01 1.20025661976E-01 1.09732404671E-01
1.00051328198E-01 9.09731106553E-02 8.24859283874E-02 7.45756570645E-02
6.72260847760E-02 6.04191347494E-02 5.41350951846E-02 4.83528536067E-02
4.30501330959E-02 3.82037277536E-02 3.37897348085E-02 2.97837808554E-02
2.61612398520E-02 2.28974406742E-02 1.99678622373E-02 1.73483144369E-02
1.50151034312E-02 1.29451800781E-02 1.11162706474E-02 9.50698923857E-03
8.09693165058E-03 6.86675075571E-03 5.79821372222E-03 4.87424170473E-03
4.07893286857E-03 3.39756983254E-03 2.81661279798E-03 2.32367977902E-03
1.90751545710E-03 1.55795025254E-03 1.26585123637E-03 1.02306650029E-03
8.22364562462E-04 6.57370316402E-04 5.22498933337E-04 4.12889009527E-04
3.24336114629E-04 2.53227749815E-04 1.96480570459E-04 1.51480572361E-04
1.16026787213E-04 8.82788861163E-05 6.67089528880E-05 5.00575640999E-05
3.72942023701E-05 2.75819344997E-05 2.02462072650E-05 1.47475509764E-05
1.06579337517E-05 7.64047681327E-06 5.43222165531E-06 3.82963204482E-06
2.67651576755E-06 1.85406100402E-06 1.27269844094E-06 8.65520994008E-07
5.83016792644E-07 3.88896487177E-07 2.56821821423E-07 1.67867822757E-07
1.08575163341E-07 6.94717099441E-08 4.39626580651E-08 2.75067511799E-08
1.70118628395E-08 1.03967180555E-08 6.27687941501E-09 3.74250460742E-09
2.20300951260E-09 1.27987254122E-09 7.33618978554E-10 4.14745093908E-10
2.31178954791E-10 1.27003919257E-10 6.87430907448E-11 3.66455276739E-11
1.92320441252E-11 9.93271239421E-12 5.04627119196E-12 2.52063092046E-12
1.23728212615E-12 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
2p 1 2.00 Wavefunction
2.59094167894E-06 2.72051490549E-06 2.85656810076E-06 2.99942532857E-06
3.14942686937E-06 3.30692996421E-06 3.47230976981E-06 3.64596019721E-06
3.82829485778E-06 4.01974804731E-06 4.22077578037E-06 4.43185687645E-06
4.65349410038E-06 4.88621535979E-06 5.13057496248E-06 5.38715493660E-06
5.65656641690E-06 5.93945110030E-06 6.23648277419E-06 6.54836892124E-06
6.87585240438E-06 7.21971323608E-06 7.58077043609E-06 7.95988398204E-06
8.35795685766E-06 8.77593720334E-06 9.21482057425E-06 9.67565231138E-06
1.01595300311E-05 1.06676062394E-05 1.12010910762E-05 1.17612551981E-05
1.23494328038E-05 1.29670248120E-05 1.36155021975E-05 1.42964094943E-05
1.50113684738E-05 1.57620820074E-05 1.65503381211E-05 1.73780142539E-05
1.82470817288E-05 1.91596104467E-05 2.01177738161E-05 2.11238539284E-05
2.21802469919E-05 2.32894690382E-05 2.44541619131E-05 2.56770995673E-05
2.69611946615E-05 2.83095055019E-05 2.97252433220E-05 3.12117799289E-05
3.27726557309E-05 3.44115881675E-05 3.61324805598E-05 3.79394314039E-05
3.98367441281E-05 4.18289373385E-05 4.39207555760E-05 4.61171806112E-05
4.84234433037E-05 5.08450360539E-05 5.33877258767E-05 5.60575681296E-05
5.88609209251E-05 6.18044602642E-05 6.48951959258E-05 6.81404881499E-05
7.15480651536E-05 7.51260415229E-05 7.88829375227E-05 8.28276993711E-05
8.69697205264E-05 9.13188640373E-05 9.58854860090E-05 1.00680460241E-04
1.05715204093E-04 1.11001705649E-04 1.16552552226E-04 1.22380960318E-04
1.28500807023E-04 1.34926663049E-04 1.41673827357E-04 1.48758363543E-04
1.56197138022E-04 1.64007860130E-04 1.72209124218E-04 1.80820453844E-04
1.89862348176E-04 1.99356330701E-04 2.09325000366E-04 2.19792085265E-04
2.30782499002E-04 2.42322399864E-04 2.54439252939E-04 2.67161895328E-04
2.80520604604E-04 2.94547170676E-04 3.09274971236E-04 3.24739050954E-04
3.40976204612E-04 3.58025064375E-04 3.75926191399E-04 3.94722171994E-04
4.14457718557E-04 4.35179775528E-04 4.56937630601E-04 4.79783031452E-04
5.03770308265E-04 5.28956502325E-04 5.55401500996E-04 5.83168179378E-04
6.12322548981E-04 6.42933913762E-04 6.75075033878E-04 7.08822297537E-04
7.44255901343E-04 7.81460039546E-04 8.20523102629E-04 8.61537885703E-04
9.04601807156E-04 9.49817138082E-04 9.97291243002E-04 1.04713683242E-03
1.09947222776E-03 1.15442163939E-03 1.21211545816E-03 1.27269056133E-03
1.33629063340E-03 1.40306650267E-03 1.47317649419E-03 1.54678679998E-03
1.62407186718E-03 1.70521480521E-03 1.79040781261E-03 1.87985262459E-03
1.97376098226E-03 2.07235512457E-03 2.17586830394E-03 2.28454532672E-03
2.39864311964E-03 2.51843132343E-03 2.64419291484E-03 2.77622485834E-03
2.91483878889E-03 3.06036172710E-03 3.21313682826E-03 3.37352416684E-03
3.54190155778E-03 3.71866541644E-03 3.90423165872E-03 4.09903664312E-03
4.30353815655E-03 4.51821644568E-03 4.74357529579E-03 4.98014315901E-03
5.22847433406E-03 5.48915019937E-03 5.76278050196E-03 6.05000470396E-03
6.35149338927E-03 6.66794973234E-03 7.00011103154E-03 7.34875030941E-03
7.71467798208E-03 8.09874360030E-03 8.50183766438E-03 8.92489351545E-03
9.36888930545E-03 9.83485004800E-03 1.03238497527E-02 1.08370136446E-02
1.13755204721E-02 1.19406049033E-02 1.25335600147E-02 1.31557398735E-02
1.38085622135E-02 1.44935112086E-02 1.52121403419E-02 1.59660753743E-02
1.67570174097E-02 1.75867460591E-02 1.84571227025E-02 1.93700938459E-02
2.03276945741E-02 2.13320520943E-02 2.23853893691E-02 2.34900288329E-02
2.46483961879E-02 2.58630242715E-02 2.71365569886E-02 2.84717532984E-02
2.98714912450E-02 3.13387720193E-02 3.28767240360E-02 3.44886070097E-02
3.61778160094E-02 3.79478854695E-02 3.98024931306E-02 4.17454638820E-02
4.37807734719E-02 4.59125520495E-02 4.81450874962E-02 5.04828285008E-02
5.29303873247E-02 5.54925422019E-02 5.81742393072E-02 6.09805942236E-02
6.39168928278E-02 6.69885915090E-02 7.02013166249E-02 7.35608630889E-02
7.70731919750E-02 8.07444270131E-02 8.45808498388E-02 8.85888938478E-02
9.27751364930E-02 9.71462898496E-02 1.01709189259E-01 1.06470779847E-01
1.11438100704E-01 1.16618266487E-01 1.22018446207E-01 1.27645838926E-01
1.33507646111E-01 1.39611040335E-01 1.45963130046E-01 1.52570920087E-01
1.59441267657E-01 1.66580833402E-01 1.73996027313E-01 1.81692949139E-01
1.89677323004E-01 1.97954425984E-01 2.06529010371E-01 2.15405219466E-01
2.24586496729E-01 2.34075488236E-01 2.43873938456E-01 2.53982579475E-01
2.64401013932E-01 2.75127592067E-01 2.86159283488E-01 2.97491544458E-01
3.09118181742E-01 3.21031214340E-01 3.33220734733E-01 3.45674771597E-01
3.58379156322E-01 3.71317396067E-01 3.84470556481E-01 3.97817157686E-01
4.11333087499E-01 4.24991536355E-01 4.38762958721E-01 4.52615066181E-01
4.66512857604E-01 4.80418691973E-01 4.94292409466E-01 5.08091506190E-01
5.21771367611E-01 5.35285565032E-01 5.48586218530E-01 5.61624428467E-01
5.74350776008E-01 5.86715891034E-01 5.98671083381E-01 6.10169030500E-01
6.21164511489E-01 6.31615173968E-01 6.41482316657E-01 6.50731666844E-01
6.59334128311E-01 6.67266471987E-01 6.74511938766E-01 6.81060721771E-01
6.86910294150E-01 6.92065548412E-01 6.96538714642E-01 7.00349027865E-01
7.03522119632E-01 7.06089115864E-01 7.08085432442E-01 7.09549272518E-01
7.10519845626E-01 7.11035349183E-01 7.11130778973E-01 7.10835667380E-01
7.10171887240E-01 7.09151704493E-01 7.07776311685E-01 7.06035120092E-01
7.03906117946E-01 7.01357593506E-01 6.98351439290E-01 6.94848045068E-01
6.90812378686E-01 6.86220145416E-01 6.81061774684E-01 6.75340894655E-01
6.69066921386E-01 6.62249767790E-01 6.54900972529E-01 6.47033543642E-01
6.38661749924E-01 6.29801102390E-01 6.20468293962E-01 6.10681141337E-01
6.00458525011E-01 5.89820327669E-01 5.78787371333E-01 5.67381353528E-01
5.55624782681E-01 5.43540912892E-01 5.31153678162E-01 5.18487626049E-01
5.05567850867E-01 4.92419926061E-01 4.79069835882E-01 4.65543906081E-01
4.51868733473E-01 4.38071114184E-01 4.24177970409E-01 4.10216275527E-01
3.96212977461E-01 3.82194920195E-01 3.68188763454E-01 3.54220900573E-01
3.40317374707E-01 3.26503793566E-01 3.12805242978E-01 2.99246199658E-01
2.85850443640E-01 2.72640970917E-01 2.59639906913E-01 2.46868421475E-01
2.34346646127E-01 2.22093594380E-01 2.10127085925E-01 1.98463675551E-01
1.87118587621E-01 1.76105656948E-01 1.65437276856E-01 1.55124355179E-01
1.45176278877E-01 1.35600887874E-01 1.26404458638E-01 1.17591697883E-01
1.09165746714E-01 1.01128195351E-01 9.34791084825E-02 8.62170611316E-02
7.93391848093E-02 7.28412235636E-02 6.67175994233E-02 6.09614865947E-02
5.55648936561E-02 5.05187528819E-02 4.58130157342E-02 4.14367534785E-02
3.73782618113E-02 3.36251683435E-02 3.01645417521E-02 2.69830014041E-02
2.40668262661E-02 2.14020619448E-02 1.89746247502E-02 1.67704017423E-02
1.47753458050E-02 1.29755648895E-02 1.13574046794E-02 9.90752405233E-03
8.61296283928E-03 7.46120151657E-03 6.44021259941E-03 5.53850363867E-03
4.74515185140E-03 4.04983053800E-03 3.44282755191E-03 2.91505619027E-03
2.45805896343E-03 2.06400477727E-03 1.72568012342E-03 1.43647491865E-03
1.19036366558E-03 9.81882623503E-04 8.06103679814E-04 6.58605602189E-04
5.35443328589E-04 4.33115919310E-04 3.48533753307E-04 2.78985502029E-04
2.22105359510E-04 1.75840949307E-04 1.38422268541E-04 1.08331968514E-04
8.42772114042E-05 6.51632847407E-05 5.00691007954E-05 3.82246575899E-05
2.89904926241E-05 2.18391201743E-05 1.63384084128E-05 1.21368237712E-05
8.95044688270E-06 6.55164687818E-06 4.75928846418E-06 3.43033863843E-06
2.45273658885E-06 1.73939070856E-06 1.22317014473E-06 8.52764280731E-07
5.89291440868E-07 4.03547352348E-07 2.73793992184E-07 1.83999941873E-07
1.22453887645E-07 8.06831269495E-08 5.26186299186E-08 3.39571795626E-08
2.16792645281E-08 1.36886461904E-08 8.54589801252E-09 5.27359589723E-09
3.21567729614E-09 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
3d 2 0.00 Wavefunction
1.40837598321E-09 1.51533557501E-09 1.63041824929E-09 1.75424091631E-09
1.88746743117E-09 2.03081187280E-09 2.18504265103E-09 2.35098653157E-09
2.52953306916E-09 2.72163937591E-09 2.92833525197E-09 3.15072870579E-09
3.39001189365E-09 3.64746751029E-09 3.92447566482E-09 4.22252127884E-09
4.54320204642E-09 4.88823699862E-09 5.25947571834E-09 5.65890825510E-09
6.08867579273E-09 6.55108212722E-09 7.04860601625E-09 7.58391446661E-09
8.15987703068E-09 8.77958118869E-09 9.44634889914E-09 1.01637544061E-08
1.09356433991E-08 1.17661536275E-08 1.26597370810E-08 1.36211838548E-08
1.46556478259E-08 1.57686742809E-08 1.69662296412E-08 1.82547334452E-08
1.96410927605E-08 2.11327392083E-08 2.27376688000E-08 2.44644847996E-08
2.63224438401E-08 2.83215055432E-08 3.04723859062E-08 3.27866147446E-08
3.52765974951E-08 3.79556817139E-08 4.08382286240E-08 4.39396900959E-08
4.72766914745E-08 5.08671206964E-08 5.47302241739E-08 5.88867099615E-08
6.33588587558E-08 6.81706433262E-08 7.33478570137E-08 7.89182519886E-08
8.49116880076E-08 9.13602924665E-08 9.82986326085E-08 1.05763900808E-07
1.13796113925E-07 1.22438327802E-07 1.31736868038E-07 1.41741578304E-07
1.52506087497E-07 1.64088097193E-07 1.76549690922E-07 1.89957666929E-07
2.04383896206E-07 2.19905707705E-07 2.36606302807E-07 2.54575201259E-07
2.73908720975E-07 2.94710494266E-07 3.17092023272E-07 3.41173277561E-07
3.67083337113E-07 3.94961084115E-07 4.24955947289E-07 4.57228702734E-07
4.91952335566E-07 5.29312966987E-07 5.69510851739E-07 6.12761451278E-07
6.59296588437E-07 7.09365689748E-07 7.63237122075E-07 8.21199630731E-07
8.83563886759E-07 9.50664151691E-07 1.02286006867E-06 1.10053858954E-06
1.18411604826E-06 1.27404039163E-06 1.37079357942E-06 1.47489416663E-06
1.58690008182E-06 1.70741161620E-06 1.83707463970E-06 1.97658406107E-06
2.12668755061E-06 2.28818954536E-06 2.46195555833E-06 2.64891681466E-06
2.85007523964E-06 3.06650882514E-06 3.29937740333E-06 3.54992885837E-06
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tuto_Wed4/exercise2/sic.scf.in 0000664 0001750 0001750 00000001130 13252507372 015436 0 ustar carla carla &control
calculation = 'scf'
prefix = 'sic'
restart_mode = 'from_scratch'
wf_collect = .false.
pseudo_dir = './'
outdir = './'
/
&system
ibrav = 2
celldm(1) = 8.237
nat = 2
ntyp = 2
ecutwfc = 30.0
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
C 12.01078 C.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS automatic
8 8 8 0 0 0
tuto_Wed4/exercise2/sic.epw.in2 0000664 0001750 0001750 00000002233 13252507372 015545 0 ustar carla carla --
&inputepw
prefix = 'sic'
amass(1) = 28.0855
amass(2) = 12.0107
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
lpolar = .true.
wannierize = .false.
nbndsub = 4
nbndskip = 0
num_iter = 300
proj(1) = 'Si:sp3'
elecselfen = .true.
phonselfen = .false.
a2f = .false.
band_plot = .false.
efermi_read = .true.
fermi_energy= 9.6
parallel_k = .true.
parallel_q = .false.
fsthick = 7.0
eptemp = 20
degaussw = 0.05
!filqf = 'path.dat'
filkf = 'path.dat'
nqf1 = 20
nqf2 = 20
nqf3 = 20
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 -0.555111512312578E-16 0.666666666666667E+00
tuto_Wed4/exercise1/ 0000775 0001750 0001750 00000000000 13252527354 013564 5 ustar carla carla tuto_Wed4/exercise1/pb.epw.in4 0000644 0001750 0001750 00000003203 13252522421 015355 0 ustar carla carla --
&inputepw
prefix = 'lead',
amass(1) = 207.2
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
wannierize = .false.
nbndsub = 4
nbndskip = 5
num_iter = 300
dis_win_max = 21
dis_win_min = -3
dis_froz_min= -3
dis_froz_max= 13.5
proj(1) = 'Pb:sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 G 0.00 0.00 0.00'
wdata(7) = 'G 0.00 0.00 0.00 K 0.375 0.375 0.75'
wdata(8) = 'end kpoint_path'
wdata(9) = 'bands_num_points = 10'
elecselfen = .false.
phonselfen = .true.
a2f = .true.
band_plot = .false.
delta_approx= .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 1 ! eV
eptemp = 0.075 ! K
degaussw = 0.1 ! eV
!filqf = 'lead_band.kpt'
!filkf = 'lead_band.kpt'
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 12
nqf2 = 12
nqf3 = 12
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 -0.555111512312578E-16 0.666666666666667E+00
tuto_Wed4/exercise1/pb.epw.in3 0000644 0001750 0001750 00000003203 13252522411 015353 0 ustar carla carla --
&inputepw
prefix = 'lead',
amass(1) = 207.2
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
wannierize = .false.
nbndsub = 4
nbndskip = 5
num_iter = 300
dis_win_max = 21
dis_win_min = -3
dis_froz_min= -3
dis_froz_max= 13.5
proj(1) = 'Pb:sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 G 0.00 0.00 0.00'
wdata(7) = 'G 0.00 0.00 0.00 K 0.375 0.375 0.75'
wdata(8) = 'end kpoint_path'
wdata(9) = 'bands_num_points = 10'
elecselfen = .false.
phonselfen = .true.
a2f = .false.
band_plot = .false.
delta_approx= .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 1 ! eV
eptemp = 0.075 ! K
degaussw = 0.1 ! eV
filqf = 'lead_band.kpt'
!filkf = 'lead_band.kpt'
nkf1 = 20
nkf2 = 20
nkf3 = 20
!nqf1 = 3
!nqf2 = 3
!nqf3 = 3
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 -0.555111512312578E-16 0.666666666666667E+00
tuto_Wed4/exercise1/pb.epw.in 0000644 0001750 0001750 00000003015 13252507435 015302 0 ustar carla carla --
&inputepw
prefix = 'lead',
amass(1) = 207.2
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
wannierize = .true.
nbndsub = 4
nbndskip = 5
num_iter = 300
dis_win_max = 21
dis_win_min = -3
dis_froz_min= -3
dis_froz_max= 13.5
proj(1) = 'Pb:sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 G 0.00 0.00 0.00'
wdata(7) = 'G 0.00 0.00 0.00 K 0.375 0.375 0.75'
wdata(8) = 'end kpoint_path'
wdata(9) = 'bands_num_points = 10'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
parallel_k = .true.
parallel_q = .false.
fsthick = 1 ! eV
eptemp = 0.075 ! K
degaussw = 0.1 ! eV
nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 3
nqf2 = 3
nqf3 = 3
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 -0.555111512312578E-16 0.666666666666667E+00
tuto_Wed4/exercise1/pb_s.UPF 0000664 0001750 0001750 00001441022 13252527354 015067 0 ustar carla carla
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Author: anonymous
Generation date: 26Sep2013
Pseudopotential type: NC
Element: Pb
Functional: PZ
Suggested minimum cutoff for wavefunctions: 0. Ry
Suggested minimum cutoff for charge density: 0. Ry
The Pseudo was generated with a Fully-Relativistic Calculation
L component and cutoff radius for Local Potential: 0 2.2000
Pseudopotential contains additional information for spin-orbit calculations.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
5D 3 2 4.00 2.100 2.100 -1.598592
5D 3 2 6.00 2.100 2.100 -1.407985
6P 2 1 2.00 2.500 2.500 -0.310783
6P 2 1 0.00 2.500 2.500 -0.206823
6S 1 0 2.00 2.371 2.371 -0.845637
Generation configuration:
5D 3 2 4.00 2.100 2.100 -1.598592
5D 3 2 6.00 2.100 2.100 -1.407982
6P 2 1 2.00 2.500 2.500 -0.310785
6P 2 1 0.00 2.500 2.500 -0.206822
6S 1 0 2.00 2.200 2.200 -0.845633
Pseudization used: troullier-martins
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tuto_Wed4/exercise1/pb.scf.in 0000644 0001750 0001750 00000000731 13252507416 015263 0 ustar carla carla &control
calculation='scf'
restart_mode='from_scratch',
prefix='lead',
pseudo_dir = './',
outdir='./'
/
&system
ibrav= 2,
celldm(1) = 9.2225583816,
nat= 1,
ntyp= 1,
ecutwfc = 30.0
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.05
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pb 207.2 pb_s.UPF
ATOMIC_POSITIONS
Pb 0.00 0.00 0.00
K_POINTS {automatic}
9 9 9 0 0 0
tuto_Wed4/exercise1/pb.nscf.in 0000644 0001750 0001750 00000026671 13252507420 015447 0 ustar carla carla &control
calculation='nscf'
restart_mode='from_scratch',
prefix='lead',
pseudo_dir = './',
outdir='./'
/
&system
ibrav= 2,
celldm(1) = 9.2225583816,
nat= 1,
ntyp= 1,
ecutwfc = 30.0
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.05
nbnd=10
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pb 207.2 pb_s.UPF
ATOMIC_POSITIONS
Pb 0.00 0.00 0.00
K_POINTS crystal
216
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tuto_Wed4/exercise1/pb.epw.in2 0000644 0001750 0001750 00000003153 13252507435 015367 0 ustar carla carla --
&inputepw
prefix = 'lead',
amass(1) = 207.2
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
wannierize = .false.
nbndsub = 4
nbndskip = 5
num_iter = 300
dis_win_max = 21
dis_win_min = -3
dis_froz_min= -3
dis_froz_max= 13.5
proj(1) = 'Pb:sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 G 0.00 0.00 0.00'
wdata(7) = 'G 0.00 0.00 0.00 K 0.375 0.375 0.75'
wdata(8) = 'end kpoint_path'
wdata(9) = 'bands_num_points = 10'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
band_plot = .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 1 ! eV
eptemp = 0.075 ! K
degaussw = 0.1 ! eV
filqf = 'lead_band.kpt'
filkf = 'lead_band.kpt'
!nkf1 = 6
!nkf2 = 6
!nkf3 = 6
!nqf1 = 3
!nqf2 = 3
!nqf3 = 3
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 -0.555111512312578E-16 0.666666666666667E+00
tuto_Wed4/exercise1/pb.ph.in 0000664 0001750 0001750 00000000204 13252507425 015114 0 ustar carla carla --
&inputph
prefix = 'lead',
fildyn = 'lead.dyn',
fildvscf = 'dvscf',
ldisp = .true.,
nq1 = 3,
nq2 = 3,
nq3 = 3,
tr2_ph = 1.0d-12
/
tuto_Wed4/exercise3/ 0000775 0001750 0001750 00000000000 13252537636 013572 5 ustar carla carla tuto_Wed4/exercise3/mgo.scf.in 0000664 0001750 0001750 00000000556 13252507374 015460 0 ustar carla carla &control
calculation='scf',
prefix='mgo',
pseudo_dir= './',
outdir = './',
/
&system
ibrav=2,
celldm(1) = 7.9595
nat=2,
ntyp=2,
ecutwfc = 30,
/
&electrons
conv_thr=1.d-10,
/
ATOMIC_SPECIES
Mg 24.305 Mg_ONCV_PBE-1.0.upf
O 15.999 O_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS crystal
Mg 0.0 0.0 0.0
O 0.5 0.5 0.5
K_POINTS {automatic}
6 6 6 0 0 0
tuto_Wed4/exercise3/mgo.nscf.in 0000664 0001750 0001750 00000007154 13252507374 015637 0 ustar carla carla &control
calculation='nscf',
prefix='mgo',
pseudo_dir= './',
outdir = './',
/
&system
ibrav=2,
celldm(1) = 7.9595
nat=2,
ntyp=2,
ecutwfc = 30,
nbnd = 12
/
&electrons
conv_thr=1.d-10,
/
ATOMIC_SPECIES
Mg 24.305 Mg_ONCV_PBE-1.0.upf
O 15.999 O_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS crystal
Mg 0.0 0.0 0.0
O 0.5 0.5 0.5
K_POINTS crystal
64
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0.75000000 0.75000000 0.75000000 1.562500e-02
tuto_Wed4/exercise3/mgo.ph.in 0000664 0001750 0001750 00000000222 13252507374 015302 0 ustar carla carla --
&inputph
prefix = 'mgo'
fildvscf = 'dvscf'
ldisp = .true
fildyn = 'mgo.dyn'
nq1=4,
nq2=4,
nq3=4,
tr2_ph = 1.0d-12
/
tuto_Wed4/exercise3/mgo.epw.in3 0000664 0001750 0001750 00000003160 13252537636 015561 0 ustar carla carla --
&inputepw
prefix = 'mgo'
amass(1) = 24.305
amass(2) = 15.999
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
lpolar = .true.
wannierize = .false.
nbndsub = 4
nbndskip = 5
num_iter = 300
dis_win_min = 0
dis_froz_max= 11.0
dis_win_max = 21.8
proj(1) = 'O:p'
proj(2) = 'Mg:s'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
band_plot = .false.
parallel_k = .true.
parallel_q = .false.
specfun_el = .true.
wmax_specfun = 0.1
wmin_specfun = -0.5
nw_specfun = 300
efermi_read = .true.
fermi_energy= 13.381852
fsthick = 2.0
eptemp = 20
degaussw = 0.01
!filqf = 'path.dat'
filkf = 'path2.dat'
nqf1 = 40
nqf2 = 40
nqf3 = 40
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 4
/
8
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00
0.500000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00
0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00
0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00
0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00
0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
-0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
tuto_Wed4/exercise3/path2.dat 0000664 0001750 0001750 00000000621 13252511262 015264 0 ustar carla carla 20
0.0 0.0 0.0 1.0
0.0 0.005 0.005 1.0
0.0 0.01 0.01 1.0
0.0 0.015 0.015 1.0
0.0 0.02 0.02 1.0
0.0 0.025 0.025 1.0
0.0 0.03 0.03 1.0
0.0 0.035 0.035 1.0
0.0 0.04 0.04 1.0
0.0 0.045 0.045 1.0
0.0 0.05 0.05 1.0
0.0 0.055 0.055 1.0
0.0 0.06 0.06 1.0
0.0 0.065 0.065 1.0
0.0 0.07 0.07 1.0
0.0 0.075 0.075 1.0
0.0 0.08 0.08 1.0
0.0 0.085 0.085 1.0
0.0 0.09 0.09 1.0
0.0 0.095 0.095 1.0
tuto_Wed4/exercise3/mgo.epw.in 0000664 0001750 0001750 00000002647 13252537026 015500 0 ustar carla carla --
&inputepw
prefix = 'mgo'
amass(1) = 24.305
amass(2) = 15.999
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
lpolar = .true.
wannierize = .true.
nbndsub = 4
nbndskip = 5
num_iter = 300
dis_win_min = 0
dis_froz_max= 11.0
dis_win_max = 21.8
proj(1) = 'O:p'
proj(2) = 'Mg:s'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
band_plot = .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 2.0
eptemp = 20
degaussw = 0.05
filqf = 'path.dat'
filkf = 'path.dat'
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 4
/
8
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00
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0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00
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0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
-0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
tuto_Wed4/exercise3/mgo.epw.in2 0000664 0001750 0001750 00000003044 13252537630 015553 0 ustar carla carla --
&inputepw
prefix = 'mgo'
amass(1) = 24.305
amass(2) = 15.999
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
lpolar = .true.
wannierize = .false.
nbndsub = 4
nbndskip = 5
num_iter = 300
dis_win_min = 0
dis_froz_max= 11.0
dis_win_max = 21.8
proj(1) = 'O:p'
proj(2) = 'Mg:s'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
band_plot = .false.
parallel_k = .true.
parallel_q = .false.
fsthick = 2.0
eptemp = 20
degaussw = 0.002
!filqf = 'path.dat'
!filkf = 'path.dat'
nkf1 = 100
nkf2 = 100
nkf3 = 100
nqf1 = 1
nqf2 = 1
nqf3 = 1
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 4
/
8
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00
0.500000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00
0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00
0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00
0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00
0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
-0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
tuto_Wed4/exercise3/O_ONCV_PBE-1.0.upf 0000664 0001750 0001750 00000257700 12611534101 016304 0 ustar carla carla
This pseudopotential file has been produced using the code
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
The code is available through a link at URL www.mat-simresearch.com.
Documentation with the package provides a full discription of the
input data below.
While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication using these pseudopotentials.
Copyright 2015 The Regents of the University of California
This work is licensed under the Creative Commons Attribution-ShareAlike
4.0 International License. To view a copy of this license, visit
http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
This pseudopotential is part of the Schlipf-Gygi norm-conserving
pseudopotential library. Its construction parameters were tuned to
reproduce materials of a training set with very high accuracy and
should be suitable as a general purpose pseudopotential to treat a
variety of different compounds. For details of the construction and
testing of the pseudopotential please refer to:
M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
http://dx.doi.org/10.1016/j.cpc.2015.05.011
We kindly ask that you include this reference in all publications
associated to this pseudopotential.
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
O 8.00 1 2 4 upf
#
# n l f energy (Ha)
1 0 2.00
2 0 2.00
2 1 4.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
1
#
# l, rc, ep, ncon, nbas, qcut
0 1.29195 -0.88057 5 8 8.98916
1 1.47310 -0.33187 5 8 9.14990
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 0.90330 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.51851
1 2 1.53631
#
# MODEL CORE CHARGE
# icmod, fcfact
0 0.00000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-5.00 3.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300
5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100
5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
6.0000 6.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
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0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
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0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
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0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
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0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
0.0100 0.0100
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-3.2443703381E+01 -3.1938024293E+01 -3.1464309182E+01 -3.1081089156E+01
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3.9310140868E+00 3.8891296584E+00 3.8471763585E+00 3.8051727118E+00
3.7631353587E+00 3.7210801524E+00 3.6790222306E+00 3.6369754752E+00
3.5949532922E+00 3.5529695496E+00 3.5110371051E+00 3.4691686011E+00
3.4273777892E+00 3.3856773650E+00 3.3440802075E+00 3.3026002179E+00
3.2612500462E+00 3.2200431162E+00 3.1789931977E+00 3.1381126416E+00
3.0974153228E+00 3.0569141416E+00 3.0166213097E+00 2.9765501384E+00
2.9367121016E+00 2.8971193603E+00 2.8577833885E+00 2.8187144722E+00
2.7799237680E+00 2.7414203117E+00 2.7032138975E+00 2.6653129770E+00
2.6277254184E+00 2.5904592077E+00 2.5535203424E+00 2.5169161760E+00
2.4806515332E+00 2.4447325241E+00 2.4091633992E+00 2.3739487914E+00
2.3390925610E+00 2.3045979624E+00 2.2704685078E+00 2.2367061977E+00
2.2033142099E+00 2.1702934279E+00 2.1376466921E+00 2.1053739087E+00
2.0734775689E+00 2.0419567389E+00 2.0108135020E+00 1.9800463428E+00
1.9496568192E+00 1.9196429197E+00 1.8900057747E+00 1.8607428608E+00
1.8318549701E+00 1.8033391361E+00 1.7751957603E+00 1.7474216534E+00
1.7200166764E+00 1.6929775891E+00 1.6663036438E+00 1.6399916950E+00
1.6140403080E+00 1.5884465799E+00 1.5632083065E+00 1.5383229695E+00
1.5137875184E+00 1.4895999441E+00 1.4657562937E+00 1.4422551560E+00
1.4190916630E+00 1.3962646344E+00 1.3737695287E+00 1.3516041505E+00
1.3297648393E+00 1.3082482527E+00 1.2870517468E+00 1.2661707761E+00
1.2456035241E+00 1.2253449792E+00 1.2053930652E+00 1.1857436665E+00
1.1663933299E+00 1.1473392986E+00 1.1285766929E+00 1.1101036434E+00
1.0919153412E+00 1.0740090637E+00 1.0563813566E+00 1.0390278824E+00
1.0219464881E+00 1.0051322370E+00 9.8858273586E-01 9.7229433753E-01
9.5626288454E-01 9.4048618717E-01 9.2495945205E-01 9.0968023104E-01
8.9464515722E-01 8.7984988668E-01 8.6529242529E-01 8.5096836827E-01
8.3687483992E-01 8.2300917666E-01 8.0936653060E-01 7.9594527075E-01
7.8274162686E-01 7.6975194584E-01 7.5697415488E-01 7.4440404132E-01
7.3203906033E-01 7.1987668706E-01 7.0791241321E-01 6.9614463944E-01
6.8457015681E-01 6.7318513862E-01 6.6198789975E-01 6.5097491802E-01
6.4014312669E-01 6.2949060514E-01 6.1901366286E-01 6.0870987684E-01
5.9857713213E-01 5.8861165082E-01 5.7881152804E-01 5.6917450923E-01
5.5969679766E-01 5.5037688431E-01 5.4121243428E-01 5.3219968832E-01
5.2333742019E-01 5.1462325731E-01 5.0605357159E-01 4.9762726943E-01
4.8934201433E-01 4.8119433956E-01 4.7318319951E-01 4.6530638099E-01
4.5756049431E-01 4.4994457445E-01 4.4245651371E-01 4.3509310405E-01
4.2785330791E-01 4.2073518522E-01 4.1373575057E-01 4.0685380826E-01
4.0008762412E-01 3.9343446965E-01 3.8689291717E-01 3.8046146824E-01
3.7413768570E-01 3.6791984300E-01 3.6180669955E-01 3.5579614205E-01
3.4988609008E-01 3.4407557281E-01 3.3836282768E-01 3.3274538488E-01
3.2722254123E-01 3.2179272713E-01 3.1645359987E-01 3.1120418021E-01
3.0604318897E-01 3.0096867591E-01 2.9597910956E-01 2.9107357482E-01
2.8625054370E-01 2.8150791508E-01 2.7684511501E-01 2.7226081425E-01
2.6775306980E-01 2.6332090390E-01 2.5896332932E-01 2.5467885571E-01
2.5046582167E-01 2.4632363995E-01 2.4225111660E-01 2.3824645700E-01
2.3430890125E-01 2.3043753190E-01 2.2663103075E-01 2.2288787866E-01
2.1920758650E-01 2.1558909889E-01 2.1203087347E-01 2.0853209698E-01
2.0509203703E-01 2.0170965015E-01 1.9838332245E-01 1.9511274762E-01
1.9189700637E-01 1.8873489405E-01 1.8562532983E-01 1.8256784638E-01
1.7956156317E-01 1.7660516721E-01 1.7369802148E-01 1.7083951993E-01
1.6802882312E-01 1.6526455844E-01 1.6254643724E-01 1.5987374760E-01
1.5724562162E-01 1.5466088112E-01 1.5211928277E-01 1.4962011532E-01
1.4716247731E-01 1.4474543496E-01 1.4236869347E-01 1.4003158209E-01
1.3773319599E-01 1.3547277982E-01 1.3325001085E-01 1.3106425897E-01
1.2891464189E-01 1.2680052175E-01 1.2472157135E-01 1.2267720085E-01
1.2066657246E-01 1.1868911133E-01 1.1674450739E-01 1.1483221045E-01
1.1295144579E-01 1.1110165375E-01 1.0928256040E-01 1.0749365423E-01
1.0573423961E-01 1.0400373057E-01 1.0230190533E-01 1.0062828986E-01
9.8982281391E-02 9.7363232570E-02 9.5770986299E-02 9.4205104640E-02
9.2665089253E-02 9.1150203181E-02 8.9660362635E-02 8.8195164240E-02
8.6754184314E-02 8.5336692055E-02 8.3942565008E-02 8.2571471377E-02
8.1223022254E-02 7.9896618189E-02 7.8591960933E-02 7.7308833712E-02
7.6046880544E-02 7.4805642086E-02 7.3584629176E-02 7.2383740506E-02
7.1202651131E-02 7.0041020775E-02 6.8898242541E-02 6.7774247481E-02
6.6668765461E-02 6.5581486791E-02 6.4511958509E-02 6.3459869402E-02
6.2425088961E-02 6.1407336085E-02 6.0406316994E-02 5.9421479885E-02
5.8452822608E-02 5.7500090972E-02 5.6563019041E-02 5.5641218020E-02
5.4734411156E-02 5.3842496378E-02 5.2965233586E-02 5.2102372240E-02
5.1253457601E-02 5.0418435755E-02 4.9597119611E-02 4.8789283548E-02
4.7994643509E-02 4.7212852717E-02 4.6443878327E-02 4.5687517686E-02
4.4943559586E-02 4.4211678082E-02 4.3491681375E-02 4.2783483184E-02
4.2086894267E-02 4.1401717619E-02 4.0727603994E-02 4.0064476856E-02
3.9412211446E-02 3.8770631668E-02 3.8139554396E-02 3.7518622579E-02
3.6907839114E-02 3.6307055480E-02 3.5716108368E-02 3.5134814385E-02
3.4562862225E-02 3.4000262270E-02 3.3446869273E-02 3.2902532276E-02
3.2367070616E-02 3.1840217984E-02 3.1321976903E-02 3.0812213425E-02
3.0310788441E-02 2.9817533657E-02 2.9332204905E-02 2.8854805910E-02
2.8385213523E-02 2.7923299942E-02 2.7468917225E-02 2.7021823958E-02
2.6582032748E-02 2.6149430718E-02 2.5723900801E-02 2.5305321709E-02
2.4893439431E-02 2.4488280997E-02 2.4089743440E-02 2.3697719832E-02
2.3312099450E-02 2.2932666819E-02 2.2559404233E-02 2.2192239239E-02
2.1831074449E-02 2.1475809062E-02 2.1126270265E-02 2.0782385275E-02
2.0444115841E-02 2.0111373508E-02 1.9784066758E-02 1.9462068697E-02
1.9145243997E-02 1.8833590598E-02 1.8527028380E-02 1.8225474479E-02
1.7928843269E-02 1.7636952905E-02 1.7349817563E-02 1.7067371509E-02
1.6789539913E-02 1.6516245476E-02 1.6247359808E-02 1.5982811518E-02
1.5722581767E-02 1.5466603166E-02 1.5214806114E-02 1.4967116953E-02
1.4723378333E-02 1.4483616032E-02 1.4247769523E-02 1.4015776305E-02
1.3787571887E-02 1.3563051106E-02 1.3342146415E-02 1.3124847757E-02
1.2911099151E-02 1.2700842848E-02 1.2494019314E-02 1.2290502671E-02
1.2090293497E-02 1.1893354059E-02 1.1699632778E-02 1.1509076483E-02
1.1321619331E-02 1.1137157247E-02 1.0955705606E-02 1.0777218459E-02
1.0601648447E-02 1.0428946789E-02 1.0259036651E-02 1.0091856576E-02
9.9274061406E-03 9.7656432701E-03 9.6065246281E-03 9.4500056081E-03
9.2960048318E-03 9.1444890831E-03 8.9954481332E-03 8.8488435842E-03
8.7046359123E-03 8.5627844608E-03 8.4232085626E-03 8.2858909371E-03
8.1508168888E-03 8.0179514903E-03 7.8872588105E-03 7.7587019092E-03
7.6322050317E-03 7.5077566051E-03 7.3853419925E-03 7.2649295244E-03
7.1464866384E-03 7.0299798746E-03 6.9153417240E-03 6.8025579795E-03
6.6916177587E-03 6.5824924357E-03 6.4751525918E-03 6.3695680107E-03
6.2656820661E-03 6.1634712357E-03 6.0629312937E-03 5.9640364449E-03
5.8667601907E-03 5.7710753252E-03 5.6769381537E-03 5.5843106621E-03
5.4931974191E-03 5.4035752507E-03 5.3154203599E-03 5.2287083230E-03
5.1434098717E-03 5.0594687788E-03 4.9768997803E-03 4.8956821190E-03
4.8157944869E-03 4.7372150220E-03 4.6599213051E-03 4.5838621307E-03
4.5090375337E-03 4.4354374536E-03 4.3630428668E-03 4.2918342606E-03
4.2217916304E-03 4.1528822007E-03 4.0850770685E-03 4.0183813155E-03
3.9527780072E-03 3.8882497776E-03 3.8247788275E-03 3.7623469216E-03
3.7009082742E-03 3.6404704082E-03 3.5810223207E-03 3.5225486012E-03
3.4650334570E-03 3.4084607124E-03 3.3528049178E-03 3.2980391006E-03
3.2441697846E-03 3.1911833332E-03 3.1390657742E-03 3.0878027987E-03
3.0373797587E-03 2.9877641034E-03 2.9389511875E-03 2.8909379581E-03
2.8437120887E-03 2.7972609573E-03 2.7515716446E-03 2.7066309326E-03
2.6624026263E-03 2.6188968441E-03 2.5761042605E-03 2.5340137731E-03
2.4926140192E-03 2.4518933742E-03 2.4118369488E-03 2.3724166399E-03
2.3336420418E-03 2.2955034166E-03 2.2579907985E-03 2.2210939931E-03
2.1848025759E-03 2.1491007974E-03 2.1139679998E-03 2.0794109580E-03
2.0454209566E-03 2.0119890803E-03 1.9791062132E-03 1.9467630375E-03
1.9149447857E-03 1.8836339902E-03 1.8528364927E-03 1.8225445192E-03
1.7927501202E-03 1.7634451708E-03 1.7346213692E-03 1.7062663468E-03
1.6783624620E-03 1.6509161204E-03 1.6239204100E-03 1.5973682657E-03
1.5712524689E-03 1.5455656462E-03
tuto_Wed4/exercise3/kpath.py 0000664 0001750 0001750 00000000174 13252511256 015243 0 ustar carla carla import numpy as np
nk=0.1/0.005
print int(nk)
for k in np.arange(0.0,0.1,0.005):
print ' 0.0 '+str(k)+' '+str(k)+' 1.0'
tuto_Wed4/exercise3/Mg_ONCV_PBE-1.0.upf 0000664 0001750 0001750 00000257724 12611534101 016457 0 ustar carla carla
This pseudopotential file has been produced using the code
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
The code is available through a link at URL www.mat-simresearch.com.
Documentation with the package provides a full discription of the
input data below.
While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication using these pseudopotentials.
Copyright 2015 The Regents of the University of California
This work is licensed under the Creative Commons Attribution-ShareAlike
4.0 International License. To view a copy of this license, visit
http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
This pseudopotential is part of the Schlipf-Gygi norm-conserving
pseudopotential library. Its construction parameters were tuned to
reproduce materials of a training set with very high accuracy and
should be suitable as a general purpose pseudopotential to treat a
variety of different compounds. For details of the construction and
testing of the pseudopotential please refer to:
M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
http://dx.doi.org/10.1016/j.cpc.2015.05.011
We kindly ask that you include this reference in all publications
associated to this pseudopotential.
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Mg 12.00 1 3 4 upf
#
# n l f energy (Ha)
1 0 2.00
2 0 2.00
2 1 6.00
3 0 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
1
#
# l, rc, ep, ncon, nbas, qcut
0 1.23189 -2.93427 5 8 10.54420
1 2.49013 -1.71303 5 8 6.93037
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 0.86130 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 2.76134
1 2 1.66415
#
# MODEL CORE CHARGE
# icmod, fcfact
0 0.00000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-5.00 3.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
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