/usr/share/openmx/DFT_DATA13/VPS/V_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 V_CA13
Log.print off # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile V_CA13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 23
max.occupied.N 4
total.electron 23.0
valence.electron 13.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 3.0
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 2.30 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=-568.7357073073828 (Hartree) NormRD= 2.1787759276045
SCF= 2 Eeigen=-568.0479527770622 (Hartree) NormRD= 2.0242413389908
SCF= 3 Eeigen=-567.9304873886174 (Hartree) NormRD= 1.9635133660665
SCF= 4 Eeigen=-565.8560639874627 (Hartree) NormRD= 0.4310282019933
SCF= 5 Eeigen=-565.0706520267515 (Hartree) NormRD= 0.1327226367309
SCF= 6 Eeigen=-563.5690511986670 (Hartree) NormRD= 0.0032481268698
SCF= 7 Eeigen=-564.4542504319146 (Hartree) NormRD= 0.0010291486698
SCF= 8 Eeigen=-563.5073589629927 (Hartree) NormRD= 0.0009890002145
SCF= 9 Eeigen=-564.5019398658436 (Hartree) NormRD= 0.0010927136622
SCF= 10 Eeigen=-564.0059959091973 (Hartree) NormRD= 0.0000011505321
SCF= 11 Eeigen=-563.9884550145641 (Hartree) NormRD= 0.0000000207162
SCF= 12 Eeigen=-563.9880281249161 (Hartree) NormRD= 0.0000000076271
SCF= 13 Eeigen=-563.9880480356258 (Hartree) NormRD= 0.0000000009556
SCF= 14 Eeigen=-563.9880606111024 (Hartree) NormRD= 0.0000000000787
SCF= 15 Eeigen=-563.9880616197044 (Hartree) NormRD= 0.0000000000080
SCF= 16 Eeigen=-563.9880618976824 (Hartree) NormRD= 0.0000000000071
SCF= 17 Eeigen=-563.9880619024606 (Hartree) NormRD= 0.0000000000071
SCF= 18 Eeigen=-563.9880619072285 (Hartree) NormRD= 0.0000000000071
SCF= 19 Eeigen=-563.9880619119908 (Hartree) NormRD= 0.0000000000071
SCF= 20 Eeigen=-563.9880619167419 (Hartree) NormRD= 0.0000000000071
SCF= 21 Eeigen=-563.9880619214844 (Hartree) NormRD= 0.0000000000071
SCF= 22 Eeigen=-563.9880619262196 (Hartree) NormRD= 0.0000000000070
SCF= 23 Eeigen=-563.9880619309473 (Hartree) NormRD= 0.0000000000070
SCF= 24 Eeigen=-563.9880619356665 (Hartree) NormRD= 0.0000000000070
SCF= 25 Eeigen=-563.9880619403773 (Hartree) NormRD= 0.0000000000070
SCF= 26 Eeigen=-563.9880619450788 (Hartree) NormRD= 0.0000000000070
SCF= 27 Eeigen=-563.9880619497733 (Hartree) NormRD= 0.0000000000070
SCF= 28 Eeigen=-563.9880619544589 (Hartree) NormRD= 0.0000000000070
SCF= 29 Eeigen=-563.9880619591390 (Hartree) NormRD= 0.0000000000069
SCF= 30 Eeigen=-563.9880619638061 (Hartree) NormRD= 0.0000000000069
SCF= 31 Eeigen=-563.9880619684677 (Hartree) NormRD= 0.0000000000069
SCF= 32 Eeigen=-563.9880619731207 (Hartree) NormRD= 0.0000000000069
SCF= 33 Eeigen=-563.9880619777656 (Hartree) NormRD= 0.0000000000069
SCF= 34 Eeigen=-563.9880619824052 (Hartree) NormRD= 0.0000000000069
SCF= 35 Eeigen=-563.9880619870341 (Hartree) NormRD= 0.0000000000069
SCF= 36 Eeigen=-563.9880619916545 (Hartree) NormRD= 0.0000000000068
SCF= 37 Eeigen=-563.9880619962665 (Hartree) NormRD= 0.0000000000068
SCF= 38 Eeigen=-563.9880620008732 (Hartree) NormRD= 0.0000000000068
SCF= 39 Eeigen=-563.9880620054709 (Hartree) NormRD= 0.0000000000068
SCF= 40 Eeigen=-563.9880620100588 (Hartree) NormRD= 0.0000000000068
SCF= 41 Eeigen=-563.9880620146412 (Hartree) NormRD= 0.0000000000068
SCF= 42 Eeigen=-563.9880620192156 (Hartree) NormRD= 0.0000000000068
SCF= 43 Eeigen=-563.9880620237803 (Hartree) NormRD= 0.0000000000067
SCF= 44 Eeigen=-563.9880620283374 (Hartree) NormRD= 0.0000000000067
SCF= 45 Eeigen=-563.9880620328869 (Hartree) NormRD= 0.0000000000067
SCF= 46 Eeigen=-563.9880620374291 (Hartree) NormRD= 0.0000000000067
SCF= 47 Eeigen=-563.9880620419618 (Hartree) NormRD= 0.0000000000067
SCF= 48 Eeigen=-563.9880620464910 (Hartree) NormRD= 0.0000000000067
SCF= 49 Eeigen=-563.9880620510080 (Hartree) NormRD= 0.0000000000067
SCF= 50 Eeigen=-563.9880620555190 (Hartree) NormRD= 0.0000000000066
SCF= 51 Eeigen=-563.9880620600211 (Hartree) NormRD= 0.0000000000066
SCF= 52 Eeigen=-563.9880620645168 (Hartree) NormRD= 0.0000000000066
SCF= 53 Eeigen=-563.9880620690027 (Hartree) NormRD= 0.0000000000066
SCF= 54 Eeigen=-563.9880620734818 (Hartree) NormRD= 0.0000000000066
SCF= 55 Eeigen=-563.9880620779546 (Hartree) NormRD= 0.0000000000066
SCF= 56 Eeigen=-563.9880620824176 (Hartree) NormRD= 0.0000000000066
SCF= 57 Eeigen=-563.9880620868747 (Hartree) NormRD= 0.0000000000066
SCF= 58 Eeigen=-563.9880620913241 (Hartree) NormRD= 0.0000000000065
SCF= 59 Eeigen=-563.9880620957659 (Hartree) NormRD= 0.0000000000065
SCF= 60 Eeigen=-563.9880621001979 (Hartree) NormRD= 0.0000000000000
*****************************************************
Eigenvalues (Hartree) in the all electron calculation
*****************************************************
j=l+1/2 j=l-1/2
n= 1 l= 0 -196.5261997848718 -196.5261997848718
n= 2 l= 0 -22.0680475181952 -22.0680475181952
n= 2 l= 1 -18.3723467150902 -18.6322937514404
n= 3 l= 0 -2.5632549996754 -2.5632549996754
n= 3 l= 1 -1.6029874106754 -1.6338310096939
n= 3 l= 2 -0.1961406370672 -0.1985676097077
n= 4 l= 0 -0.1783092319255 -0.1783092319255
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -563.9880621001979
Ekin = 957.2398638909700
EHart = 397.2336138872300
Exc = -43.1723046688482
Eec = -2258.5628848862707
Etot = Ekin + EHart + Exc + Eec
Etot = -947.2617117769188
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 4.9490085516 4.9490085516
<VPS> L=0, dif of log deris for semi local = 983.9119790048 983.9119790048
<VPS> L=1, dif of log deris for all electrons = 0.1260817005 0.2957205990
<VPS> L=1, dif of log deris for semi local = 66.3163842702 204828.4446661940
<VPS> L=2, dif of log deris for all electrons = 3.4933957250 2.3095953751
<VPS> L=2, dif of log deris for semi local = 1452.3359018523 1523.1376649284
<VPS> L=3, dif of log deris for all electrons = 0.0000505810 0.0130730468
<VPS> L=3, dif of log deris for semi local = 0.3130436590 0.3287923216
<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 -2.04321987493923e+01 -5.42058090992364e+00 -5.42058090992364e+00 1.22524811351588e+01 1.22524811351588e+01 -5.65632115418429e-03 -3.49156438896201e-03 -7.72593694317545e-03 -5.37394204273941e-03 9.72411144060420e-06 9.75964910674274e-06 -1.44012515731894e-05 -1.44356770192077e-05 -3.02777717113618e-09 -3.01911606626228e-09 1.18625234464127e-08 1.17403555768612e-08 -3.09651094228341e-09 -3.57915446625719e-09 3.01956217090638e-08 3.02190981721428e-08
-7.97755711422846e+00 3.43076496352363e-04 -2.04321987493923e+01 -5.42058197472658e+00 -5.42058197472658e+00 1.22524812343975e+01 1.22524812343975e+01 -5.78470061170518e-03 -3.57081112945511e-03 -7.90128937094796e-03 -5.49591213802298e-03 1.01705294587117e-05 1.02076986006133e-05 -1.50623885152975e-05 -1.50983943734454e-05 -3.23865263587999e-09 -3.22938831141362e-09 1.26887120643330e-08 1.25580355749333e-08 -3.31217344911314e-09 -3.82843162264751e-09 3.22986545503001e-08 3.23237660779510e-08
-7.95511422845691e+00 3.50863173896134e-04 -2.04321987493923e+01 -5.42058308856961e+00 -5.42058308856961e+00 1.22524813384078e+01 1.22524813384078e+01 -5.91599385613269e-03 -3.65185650611543e-03 -8.08062169132940e-03 -5.62065052734389e-03 1.06374417869930e-05 1.06763173029797e-05 -1.57538770713457e-05 -1.57915358953767e-05 -3.46421493313236e-09 -3.45430537667012e-09 1.35724421930597e-08 1.34326644844677e-08 -3.54285618378403e-09 -4.09507016423078e-09 3.45481571686566e-08 3.45750176381862e-08
-7.93267134268537e+00 3.58826582716501e-04 -2.04321987493923e+01 -5.42058425370046e+00 -5.42058425370046e+00 1.22524814474039e+01 1.22524814474039e+01 -6.05026702106663e-03 -3.73474134210703e-03 -8.26402423338221e-03 -5.74822004057330e-03 1.11257892843352e-05 1.11664495111813e-05 -1.64771106242176e-05 -1.65164982986720e-05 -3.70548695574503e-09 -3.69488722884848e-09 1.45177214217876e-08 1.43682086219393e-08 -3.78960525817389e-09 -4.38027925726692e-09 3.69543307298351e-08 3.69830619497614e-08
-7.91022845691383e+00 3.66970734016439e-04 -2.04321987493923e+01 -5.42058547247039e+00 -5.42058547247039e+00 1.22524815616102e+01 1.22524815616102e+01 -6.18758774114961e-03 -3.81950738715579e-03 -8.45158937625993e-03 -5.87868493353492e-03 1.16365560027728e-05 1.16790828735581e-05 -1.72335465237565e-05 -1.72747424168692e-05 -3.96356283789616e-09 -3.95222487230249e-09 1.55288364558433e-08 1.53689105454383e-08 -4.05353964250723e-09 -4.68535228259033e-09 3.95280868785824e-08 3.95588191410198e-08
-7.88778557114228e+00 3.75299730039682e-04 -2.04321987493923e+01 -5.42058674733833e+00 -5.42058674733833e+00 1.22524816812612e+01 1.22524816812612e+01 -6.32802518613783e-03 -3.90619733858007e-03 -8.64341159573216e-03 -6.01211092036413e-03 1.21707711704005e-05 1.22152503796098e-05 -1.80247090232920e-05 -1.80677961469191e-05 -4.23961291682575e-09 -4.22748529646520e-09 1.66103725562412e-08 1.64393082940250e-08 -4.33585623969756e-09 -5.01167270087749e-09 4.22810972212573e-08 4.23139698927741e-08
-7.86534268537074e+00 3.83817766137036e-04 -2.04321987493923e+01 -5.42058808087657e+00 -5.42058808087657e+00 1.22524818066024e+01 1.22524818066024e+01 -6.47165009574565e-03 -3.99485486279906e-03 -8.83958751176539e-03 -6.14856520660148e-03 1.27295112653166e-05 1.27760324415189e-05 -1.88521923509684e-05 -1.88972575278557e-05 -4.53488904013994e-09 -4.52191676797142e-09 1.77672343331416e-08 1.75842559670441e-08 -4.63783531309973e-09 -5.36072032640953e-09 4.52258462546913e-08 4.52610084083177e-08
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3.17655711422846e+00 2.39641056816355e+01 -5.42477994945224e-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
3.19900000000000e+00 2.45080099290896e+01 -5.30438825437636e-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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3.08678557114228e+00 2.19065476402127e+01 6.61281876247961e-19
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3.13167134268537e+00 2.29122417665718e+01 1.80653066223147e-19
3.15411422845691e+00 2.34322722563841e+01 9.25107422652508e-20
3.17655711422846e+00 2.39641056816355e+01 4.67130211727994e-20
3.19900000000000e+00 2.45080099290896e+01 2.32515913306715e-20
density.PCC>
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