/usr/share/openmx/DFT_DATA13/VPS/Cr_CA13.vps is in openmx-data 3.7.6-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 | ***************************************************
Input file
***************************************************
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name Cr_CA13
Log.print off # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Cr_CA13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 24
max.occupied.N 4
total.electron 24.0
valence.electron 14.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 4.0
4 2.0 0.0 0.0 0.0
occupied.electrons>
#
# parameters for solving 1D-differential equations
#
grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 12000 # default=4000
grid.num.output 500 # default=2000
#
# SCF
#
scf.maxIter 60 # default=40
scf.Mixing.Type simple # Simple|GR-Pulay
scf.Init.Mixing.Weight 0.10 # default=0.300
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.800 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.criterion 1.0e-14 # default=1.0e-9
#
# Pseudo potetial, cutoff (A.U.)
#
vps.type MBK # BHS|TM
number.vps 7
<pseudo.NandL
0 3 0 1.10 0.0
1 3 1 1.70 0.0
2 3 2 1.45 0.0
3 4 0 2.35 0.0
4 4 1 2.40 0.0
5 4 2 2.90 0.7
6 4 3 1.20 0.0
pseudo.NandL>
Blochl.projector.num 4 # default=1 which means KB-form
local.type Polynomial # Simple|Polynomial
local.part.vps 1 # default=0
local.cutoff 1.40 # default=smallest_cutoff_vps
local.origin.ratio 2.20 # default=3.0
log.deri.RadF.calc on # ON|OFF
log.deri.MinE -2.0 # default=-3.0 (Hartree)
log.deri.MaxE 2.0 # default= 2.0 (Hartree)
log.deri.num 100 # default=50
<log.deri.R
0 2.9 2.9
1 2.9 2.9
2 2.9 2.9
3 2.9 2.9
log.deri.R>
ghost.check off # ON|OFF
#
# Core electron density for partial core correction
# pcc.ratio=rho_core/rho_V,
# pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#
charge.pcc.calc on # ON|OFF
pcc.ratio 0.06 # default=1.0
pcc.ratio.origin 12.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 3 # default=2
num.pao 15 # default=7
radial.cutoff.pao 6.0 # default=5.0 (Bohr)
height.of.wall 20000.0 # default=4000.0 (Hartree)
rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE -3.000 # default=-3.000 (Hartree)
search.UpperE 60.000 # default=20.000 (Hartree)
num.of.partition 2200 # default=300
matching.point.ratio 0.67 # default=0.67
*****************************************************
SCF history in all electron calculations
*****************************************************
SCF= 1 Eeigen=-625.2867310817689 (Hartree) NormRD= 2.8129360581690
SCF= 2 Eeigen=-624.5137191282050 (Hartree) NormRD= 2.6438656518040
SCF= 3 Eeigen=-624.4807236042768 (Hartree) NormRD= 2.5539134117155
SCF= 4 Eeigen=-623.7748824686226 (Hartree) NormRD= 0.5977264856407
SCF= 5 Eeigen=-623.0914132383517 (Hartree) NormRD= 0.0821389446639
SCF= 6 Eeigen=-622.9249793226016 (Hartree) NormRD= 0.0048221064772
SCF= 7 Eeigen=-622.9411613114266 (Hartree) NormRD= 0.0001951844782
SCF= 8 Eeigen=-622.9010627528073 (Hartree) NormRD= 0.0000083767936
SCF= 9 Eeigen=-622.9476553781947 (Hartree) NormRD= 0.0000033907171
SCF= 10 Eeigen=-622.8920768974629 (Hartree) NormRD= 0.0000043138716
SCF= 11 Eeigen=-622.9212543027462 (Hartree) NormRD= 0.0000000082833
SCF= 12 Eeigen=-622.9222644360808 (Hartree) NormRD= 0.0000000014768
SCF= 13 Eeigen=-622.9223057760146 (Hartree) NormRD= 0.0000000004753
SCF= 14 Eeigen=-622.9222956736804 (Hartree) NormRD= 0.0000000000612
SCF= 15 Eeigen=-622.9222994893776 (Hartree) NormRD= 0.0000000000297
SCF= 16 Eeigen=-622.9222995340440 (Hartree) NormRD= 0.0000000000286
SCF= 17 Eeigen=-622.9222995363587 (Hartree) NormRD= 0.0000000000285
SCF= 18 Eeigen=-622.9222995386659 (Hartree) NormRD= 0.0000000000285
SCF= 19 Eeigen=-622.9222995409689 (Hartree) NormRD= 0.0000000000284
SCF= 20 Eeigen=-622.9222995432655 (Hartree) NormRD= 0.0000000000283
SCF= 21 Eeigen=-622.9222995455571 (Hartree) NormRD= 0.0000000000283
SCF= 22 Eeigen=-622.9222995478419 (Hartree) NormRD= 0.0000000000282
SCF= 23 Eeigen=-622.9222995501187 (Hartree) NormRD= 0.0000000000282
SCF= 24 Eeigen=-622.9222995523937 (Hartree) NormRD= 0.0000000000281
SCF= 25 Eeigen=-622.9222995546610 (Hartree) NormRD= 0.0000000000281
SCF= 26 Eeigen=-622.9222995569220 (Hartree) NormRD= 0.0000000000280
SCF= 27 Eeigen=-622.9222995591779 (Hartree) NormRD= 0.0000000000279
SCF= 28 Eeigen=-622.9222995614282 (Hartree) NormRD= 0.0000000000279
SCF= 29 Eeigen=-622.9222995636715 (Hartree) NormRD= 0.0000000000278
SCF= 30 Eeigen=-622.9222995659100 (Hartree) NormRD= 0.0000000000278
SCF= 31 Eeigen=-622.9222995681424 (Hartree) NormRD= 0.0000000000277
SCF= 32 Eeigen=-622.9222995703707 (Hartree) NormRD= 0.0000000000277
SCF= 33 Eeigen=-622.9222995725925 (Hartree) NormRD= 0.0000000000276
SCF= 34 Eeigen=-622.9222995748090 (Hartree) NormRD= 0.0000000000276
SCF= 35 Eeigen=-622.9222995770203 (Hartree) NormRD= 0.0000000000275
SCF= 36 Eeigen=-622.9222995792240 (Hartree) NormRD= 0.0000000000274
SCF= 37 Eeigen=-622.9222995814232 (Hartree) NormRD= 0.0000000000274
SCF= 38 Eeigen=-622.9222995836166 (Hartree) NormRD= 0.0000000000273
SCF= 39 Eeigen=-622.9222995858033 (Hartree) NormRD= 0.0000000000273
SCF= 40 Eeigen=-622.9222995879887 (Hartree) NormRD= 0.0000000000272
SCF= 41 Eeigen=-622.9222995901636 (Hartree) NormRD= 0.0000000000272
SCF= 42 Eeigen=-622.9222995923365 (Hartree) NormRD= 0.0000000000271
SCF= 43 Eeigen=-622.9222995945017 (Hartree) NormRD= 0.0000000000271
SCF= 44 Eeigen=-622.9222995966639 (Hartree) NormRD= 0.0000000000270
SCF= 45 Eeigen=-622.9222995988184 (Hartree) NormRD= 0.0000000000270
SCF= 46 Eeigen=-622.9222996009688 (Hartree) NormRD= 0.0000000000269
SCF= 47 Eeigen=-622.9222996031142 (Hartree) NormRD= 0.0000000000268
SCF= 48 Eeigen=-622.9222996052521 (Hartree) NormRD= 0.0000000000268
SCF= 49 Eeigen=-622.9222996073847 (Hartree) NormRD= 0.0000000000267
SCF= 50 Eeigen=-622.9222996095135 (Hartree) NormRD= 0.0000000000267
SCF= 51 Eeigen=-622.9222996116363 (Hartree) NormRD= 0.0000000000266
SCF= 52 Eeigen=-622.9222996137532 (Hartree) NormRD= 0.0000000000266
SCF= 53 Eeigen=-622.9222996158652 (Hartree) NormRD= 0.0000000000265
SCF= 54 Eeigen=-622.9222996179741 (Hartree) NormRD= 0.0000000000265
SCF= 55 Eeigen=-622.9222996200747 (Hartree) NormRD= 0.0000000000264
SCF= 56 Eeigen=-622.9222996221708 (Hartree) NormRD= 0.0000000000264
SCF= 57 Eeigen=-622.9222996242634 (Hartree) NormRD= 0.0000000000263
SCF= 58 Eeigen=-622.9222996263460 (Hartree) NormRD= 0.0000000000263
SCF= 59 Eeigen=-622.9222996284269 (Hartree) NormRD= 0.0000000000262
SCF= 60 Eeigen=-622.9222996305014 (Hartree) NormRD= 0.0000000000000
*****************************************************
Eigenvalues (Hartree) in the all electron calculation
*****************************************************
j=l+1/2 j=l-1/2
n= 1 l= 0 -215.5930924229110 -215.5930924229110
n= 2 l= 0 -24.5954605672986 -24.5954605672986
n= 2 l= 1 -20.6253175111619 -20.9418327948863
n= 3 l= 0 -2.8455197595016 -2.8455197595016
n= 3 l= 1 -1.7919282177891 -1.8302606524934
n= 3 l= 2 -0.2265681175706 -0.2298689992767
n= 4 l= 0 -0.1866311841963 -0.1866311841963
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -622.9222996305014
Ekin = 1060.9125395248668
EHart = 440.8205895538572
Exc = -46.4088497375119
Eec = -2504.0537195758207
Etot = Ekin + EHart + Exc + Eec
Etot = -1048.7294402346085
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 12393.0796666443 12393.0796666443
<VPS> L=0, dif of log deris for semi local = 28009.0643502174 28009.0643502174
<VPS> L=1, dif of log deris for all electrons = 2.1214107992 143.4085027891
<VPS> L=1, dif of log deris for semi local = 76.0652766499 1695.4789538752
<VPS> L=2, dif of log deris for all electrons = 11.5791621796 37.0039407031
<VPS> L=2, dif of log deris for semi local = 1643.2696817490 2507.4803025032
<VPS> L=3, dif of log deris for all electrons = 0.2151047967 1.1383328065
<VPS> L=3, dif of log deris for semi local = 5.0561330740 5.5428976641
<project.energies
10
0 1.00000000000000e+00 1.00000000000000e+00
0 1.00000000000000e+00 1.00000000000000e+00
1 -1.00000000000000e+00 -1.00000000000000e+00
1 1.00000000000000e+00 1.00000000000000e+00
2 -1.00000000000000e+00 -1.00000000000000e+00
2 -1.00000000000000e+00 -1.00000000000000e+00
3 -1.00000000000000e+00 -1.00000000000000e+00
3 -1.00000000000000e+00 -1.00000000000000e+00
3 1.00000000000000e+00 1.00000000000000e+00
3 -1.00000000000000e+00 -1.00000000000000e+00
project.energies>
<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04 -2.20039063454994e+01 -5.27334411696313e+00 -5.27334411696313e+00 1.35447223014516e+01 1.35447223014516e+01 1.32469356191922e-03 1.71585562109763e-03 1.48206683202546e-02 4.20876085588169e-02 1.08747920579503e-05 1.09184765233908e-05 -1.60183536463151e-05 -1.60581401823384e-05 -3.22414855368250e-09 -3.21569017564846e-09 1.31811145674712e-08 1.30264855980500e-08 -5.58681618279462e-10 -1.03751864498541e-09 3.16637745268765e-08 3.16700639863182e-08
-7.97755711422846e+00 3.43076496352363e-04 -2.20039063454994e+01 -5.27334507420768e+00 -5.27334507420768e+00 1.35447223846163e+01 1.35447223846163e+01 1.35475953876113e-03 1.75479964394442e-03 1.51570453032044e-02 4.30428491624821e-02 1.13740359323475e-05 1.14197258797083e-05 -1.67537289612510e-05 -1.67953420275721e-05 -3.44870068684337e-09 -3.43965320852515e-09 1.40991390361710e-08 1.39337406302460e-08 -5.97592049589232e-10 -1.10977861499144e-09 3.38690597172198e-08 3.38757872188063e-08
-7.95511422845691e+00 3.50863173896134e-04 -2.20039063454994e+01 -5.27334607557534e+00 -5.27334607557534e+00 1.35447224719939e+01 1.35447224719939e+01 1.38550790451751e-03 1.79462755660969e-03 1.55010567573154e-02 4.40197700829491e-02 1.18961992637764e-05 1.19439867613771e-05 -1.75228640381091e-05 -1.75663874872937e-05 -3.68889219060997e-09 -3.67921458297111e-09 1.50811011010697e-08 1.49041832003415e-08 -6.39212467644058e-10 -1.18707126492561e-09 3.62279362432183e-08 3.62351322953091e-08
-7.93267134268537e+00 3.58826582716501e-04 -2.20039063454994e+01 -5.27334712308764e+00 -5.27334712308764e+00 1.35447225637688e+01 1.35447225637688e+01 1.41695414661039e-03 1.83535941985269e-03 1.58528759488421e-02 4.50188633610549e-02 1.24423342454376e-05 1.24923155882952e-05 -1.83273087208719e-05 -1.83728302549762e-05 -3.94581229917667e-09 -3.93546067563417e-09 1.61314538189216e-08 1.59422141258409e-08 -6.83731613951797e-10 -1.26974710470361e-09 3.87511012645273e-08 3.87587985003036e-08
-7.91022845691383e+00 3.66970734016439e-04 -2.20039063454994e+01 -5.27334821885939e+00 -5.27334821885939e+00 1.35447226601346e+01 1.35447226601346e+01 1.44911410393908e-03 1.87701574970619e-03 1.62126800758704e-02 4.60406322032744e-02 1.30135413748335e-05 1.30658172787022e-05 -1.91686840032205e-05 -1.92162953505100e-05 -4.22062610853194e-09 -4.20955352593698e-09 1.72549603880300e-08 1.70525407274962e-08 -7.31351375191036e-10 -1.35818105607543e-09 4.14499969641984e-08 4.14582302896507e-08
-7.88778557114228e+00 3.75299730039682e-04 -2.20039063454994e+01 -5.27334936510193e+00 -5.27334936510193e+00 1.35447227612935e+01 1.35447227612935e+01 1.48200397485509e-03 1.91961752780615e-03 1.65806503575049e-02 4.70855912350005e-02 1.36109716713238e-05 1.36656474756427e-05 -2.00486852947965e-05 -2.00984823945787e-05 -4.51457985999458e-09 -4.50273610575216e-09 1.84567157486238e-08 1.82401981762879e-08 -7.82287698719870e-10 -1.45277415282135e-09 4.43368624371401e-08 4.43456691893636e-08
-7.86534268537074e+00 3.83817766137036e-04 -2.20039063454994e+01 -5.27335056412883e+00 -5.27335056412883e+00 1.35447228674574e+01 1.35447228674574e+01 1.51564032531778e-03 1.96318621195662e-03 1.69569721250794e-02 4.81542667595621e-02 1.42358289954828e-05 1.42930148756412e-05 -2.09690858374013e-05 -2.10211690333428e-05 -4.82900659173135e-09 -4.81633795609351e-09 1.97421696876300e-08 1.95105723271532e-08 -8.36771571845996e-10 -1.55395535935991e-09 4.74247891924345e-08 4.74342093089495e-08
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3.19900000000000e+00 2.45080099290896e+01 -5.71241812009762e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
<density.PCC
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2.30128456913828e+00 9.98700321458890e+00 3.73690553246558e-12
2.32372745490982e+00 1.02136744511423e+01 2.71879525968516e-12
2.34617034068136e+00 1.04454903590628e+01 1.96438458772570e-12
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2.39105611222445e+00 1.09250259058582e+01 1.00390644200484e-12
2.41349899799599e+00 1.11729870888327e+01 7.09923511414832e-13
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2.50327054108216e+00 1.22224025334252e+01 1.64676983367563e-13
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2.59304208416834e+00 1.33703836316422e+01 3.36569604120669e-14
2.61548496993988e+00 1.36738461744950e+01 2.21630898662321e-14
2.63792785571142e+00 1.39841962919643e+01 1.44686823170731e-14
2.66037074148297e+00 1.43015903087275e+01 9.36266457417195e-15
2.68281362725451e+00 1.46261880975040e+01 6.00437569596250e-15
2.70525651302605e+00 1.49581531595840e+01 3.81555526421549e-15
2.72769939879759e+00 1.52976527071845e+01 2.40209482571044e-15
2.75014228456914e+00 1.56448577476753e+01 1.49790217786086e-15
2.77258517034068e+00 1.59999431697153e+01 9.25024807769215e-16
2.79502805611222e+00 1.63630878313457e+01 5.65604588941377e-16
2.81747094188377e+00 1.67344746500808e+01 3.42351563994625e-16
2.83991382765531e+00 1.71142906950446e+01 2.05087403108350e-16
2.86235671342685e+00 1.75027272811982e+01 1.21567511805849e-16
2.88479959919840e+00 1.78999800657063e+01 7.12868898297632e-17
2.90724248496994e+00 1.83062491464900e+01 4.13441654383511e-17
2.92968537074148e+00 1.87217391630175e+01 2.37097574295427e-17
2.95212825651303e+00 1.91466593993816e+01 1.34412991586211e-17
2.97457114228457e+00 1.95812238897169e+01 7.53089492373076e-18
2.99701402805611e+00 2.00256515260100e+01 4.16898244116419e-18
3.01945691382766e+00 2.04801661683561e+01 2.27968879994245e-18
3.04189979959920e+00 2.09449967577184e+01 1.23101654579704e-18
3.06434268537074e+00 2.14203774312466e+01 6.56255148585421e-19
3.08678557114228e+00 2.19065476402127e+01 3.45284102133787e-19
3.10922845691383e+00 2.24037522706237e+01 1.79244877855380e-19
3.13167134268537e+00 2.29122417665718e+01 9.17806651290884e-20
3.15411422845691e+00 2.34322722563841e+01 4.63398889079059e-20
3.17655711422846e+00 2.39641056816355e+01 2.30636942818094e-20
3.19900000000000e+00 2.45080099290896e+01 1.13119407380559e-20
density.PCC>
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