/usr/share/openmx/DFT_DATA13/VPS/As_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 | ***************************************************
Input file
***************************************************
***************************************************
Input file
***************************************************
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name As_CA13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile As_CA13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 33
max.occupied.N 4
total.electron 33.0
valence.electron 15.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 10.0
4 2.0 3.0 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 3.0 # 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 0.500 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-13 # default=1.0e-9
#
# Pseudo-potetial, cutoff (A.U.)
#
vps.type MBK # BHS|TM
number.vps 5
<pseudo.NandL
0 3 2 1.60 0.0
1 4 0 1.40 0.0
2 4 1 1.50 0.0
3 4 2 1.70 -0.4
4 5 1 2.30 -0.1
pseudo.NandL>
Blochl.projector.num 5 # 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 3.40 # 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 70 # default=50
<log.deri.R
0 2.8 2.8
1 2.8 2.8
2 2.8 2.8
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 0.5 # default=1.0
pcc.ratio.origin 6.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 3 # default=2
num.pao 15 # default=7
radial.cutoff.pao 7.0 # default=5.0 (Bohr)
height.of.wall 30000.0 # 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 50.000 # default=20.000 (Hartree)
num.of.partition 3000 # default=300
matching.point.ratio 0.67 # default=0.67
PAO.potential.charge 1.0 # default=0.0
*****************************************************
SCF history in all electron calculations
*****************************************************
SCF= 1 Eeigen=-1675.0230963117015 (Hartree) NormRD=4270.0484176722121
SCF= 2 Eeigen=-1605.1265125786565 (Hartree) NormRD=4664.0139166019244
SCF= 3 Eeigen=-1605.1781697186325 (Hartree) NormRD=4654.3776094393497
SCF= 4 Eeigen=-1578.6081710286060 (Hartree) NormRD=1125.1828302364902
SCF= 5 Eeigen=-1355.9263171044565 (Hartree) NormRD=250.4432424487494
SCF= 6 Eeigen=-1377.4743319364547 (Hartree) NormRD= 73.3442151629947
SCF= 7 Eeigen=-1315.7448224006760 (Hartree) NormRD= 15.3757367380200
SCF= 8 Eeigen=-1336.1617382399500 (Hartree) NormRD= 5.2216793433614
SCF= 9 Eeigen=-1312.7567844853752 (Hartree) NormRD= 0.9251042571794
SCF= 10 Eeigen=-1316.8148688519702 (Hartree) NormRD= 0.2046389719087
SCF= 11 Eeigen=-1315.9305159970247 (Hartree) NormRD= 0.0488260494105
SCF= 12 Eeigen=-1316.0884685404326 (Hartree) NormRD= 0.0117743213135
SCF= 13 Eeigen=-1316.0178283264058 (Hartree) NormRD= 0.0028620462397
SCF= 14 Eeigen=-1316.0086996841458 (Hartree) NormRD= 0.0006993851609
SCF= 15 Eeigen=-1315.9956554369583 (Hartree) NormRD= 0.0001711883716
SCF= 16 Eeigen=-1315.9900049605567 (Hartree) NormRD= 0.0000419792098
SCF= 17 Eeigen=-1315.9866042342642 (Hartree) NormRD= 0.0000102976038
SCF= 18 Eeigen=-1315.9848916115268 (Hartree) NormRD= 0.0000025268163
SCF= 19 Eeigen=-1315.9839883632371 (Hartree) NormRD= 0.0000006199184
SCF= 20 Eeigen=-1315.9835308293909 (Hartree) NormRD= 0.0000001520559
SCF= 21 Eeigen=-1315.9832987312495 (Hartree) NormRD= 0.0000000372844
SCF= 22 Eeigen=-1315.9831825845431 (Hartree) NormRD= 0.0000000091393
SCF= 23 Eeigen=-1315.9831247340940 (Hartree) NormRD= 0.0000000022395
SCF= 24 Eeigen=-1315.9830961461282 (Hartree) NormRD= 0.0000000005486
SCF= 25 Eeigen=-1315.9830820772734 (Hartree) NormRD= 0.0000000001344
SCF= 26 Eeigen=-1315.9830783023158 (Hartree) NormRD= 0.0000000000702
SCF= 27 Eeigen=-1315.9830779378444 (Hartree) NormRD= 0.0000000000651
SCF= 28 Eeigen=-1315.9830779132292 (Hartree) NormRD= 0.0000000000647
SCF= 29 Eeigen=-1315.9830779037372 (Hartree) NormRD= 0.0000000000646
SCF= 30 Eeigen=-1315.9830778942628 (Hartree) NormRD= 0.0000000000645
SCF= 31 Eeigen=-1315.9830778847881 (Hartree) NormRD= 0.0000000000643
SCF= 32 Eeigen=-1315.9830778753294 (Hartree) NormRD= 0.0000000000642
SCF= 33 Eeigen=-1315.9830778658823 (Hartree) NormRD= 0.0000000000641
SCF= 34 Eeigen=-1315.9830778564401 (Hartree) NormRD= 0.0000000000640
SCF= 35 Eeigen=-1315.9830778470093 (Hartree) NormRD= 0.0000000000638
SCF= 36 Eeigen=-1315.9830778375865 (Hartree) NormRD= 0.0000000000637
SCF= 37 Eeigen=-1315.9830778281771 (Hartree) NormRD= 0.0000000000636
SCF= 38 Eeigen=-1315.9830778187750 (Hartree) NormRD= 0.0000000000634
SCF= 39 Eeigen=-1315.9830778093844 (Hartree) NormRD= 0.0000000000633
SCF= 40 Eeigen=-1315.9830778000019 (Hartree) NormRD= 0.0000000000632
SCF= 41 Eeigen=-1315.9830777906268 (Hartree) NormRD= 0.0000000000631
SCF= 42 Eeigen=-1315.9830777812649 (Hartree) NormRD= 0.0000000000629
SCF= 43 Eeigen=-1315.9830777719123 (Hartree) NormRD= 0.0000000000628
SCF= 44 Eeigen=-1315.9830777625689 (Hartree) NormRD= 0.0000000000627
SCF= 45 Eeigen=-1315.9830777532329 (Hartree) NormRD= 0.0000000000625
SCF= 46 Eeigen=-1315.9830777439065 (Hartree) NormRD= 0.0000000000624
SCF= 47 Eeigen=-1315.9830777345958 (Hartree) NormRD= 0.0000000000623
SCF= 48 Eeigen=-1315.9830777252905 (Hartree) NormRD= 0.0000000000622
SCF= 49 Eeigen=-1315.9830777159925 (Hartree) NormRD= 0.0000000000620
SCF= 50 Eeigen=-1315.9830777067082 (Hartree) NormRD= 0.0000000000619
SCF= 51 Eeigen=-1315.9830776974295 (Hartree) NormRD= 0.0000000000618
SCF= 52 Eeigen=-1315.9830776881638 (Hartree) NormRD= 0.0000000000617
SCF= 53 Eeigen=-1315.9830776789047 (Hartree) NormRD= 0.0000000000615
SCF= 54 Eeigen=-1315.9830776696592 (Hartree) NormRD= 0.0000000000614
SCF= 55 Eeigen=-1315.9830776604206 (Hartree) NormRD= 0.0000000000613
SCF= 56 Eeigen=-1315.9830776511913 (Hartree) NormRD= 0.0000000000612
SCF= 57 Eeigen=-1315.9830776419687 (Hartree) NormRD= 0.0000000000610
SCF= 58 Eeigen=-1315.9830776327619 (Hartree) NormRD= 0.0000000000609
SCF= 59 Eeigen=-1315.9830776235590 (Hartree) NormRD= 0.0000000000608
SCF= 60 Eeigen=-1315.9830776143647 (Hartree) NormRD= 0.0000000000000
*****************************************************
Eigenvalues (Hartree) in the all electron calculation
*****************************************************
j=l+1/2 j=l-1/2
n= 1 l= 0 -429.3834896257121 -429.3834896257121
n= 2 l= 0 -54.4541250567963 -54.4541250567963
n= 2 l= 1 -47.3683015096518 -48.7072946210967
n= 3 l= 0 -6.9477108028844 -6.9477108028844
n= 3 l= 1 -4.8309885646897 -5.0156933937839
n= 3 l= 2 -1.4843782330779 -1.5111214164740
n= 4 l= 0 -0.5382500987866 -0.5382500987866
n= 4 l= 1 -0.1920304671292 -0.2023654865909
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -1315.9830776143647
Ekin = 2310.6586956534670
EHart = 969.0966702525998
Exc = -80.6831437164614
Eec = -5457.9518424305970
Etot = Ekin + EHart + Exc + Eec
Etot = -2258.8796202409917
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 0.4867561033 0.4867561033
<VPS> L=0, dif of log deris for semi local = 0.0372911560 0.0372911560
<VPS> L=1, dif of log deris for all electrons = 0.5027203108 0.0543750920
<VPS> L=1, dif of log deris for semi local = 2.8461315128 3.6793445153
<VPS> L=2, dif of log deris for all electrons = 87.4388488036 160.2038957204
<VPS> L=2, dif of log deris for semi local = 6500.2199112412 2491.6449057304
<project.energies
9
0 1.00000000000000e+00 1.00000000000000e+00
0 1.00000000000000e+00 1.00000000000000e+00
0 1.00000000000000e+00 1.00000000000000e+00
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
project.energies>
<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04 -3.64143973344558e+01 6.73812981006886e+00 6.73812981006886e+00 1.32386033479043e+01 1.32386033479043e+01 1.69466509462615e+01 1.69466509462615e+01 1.91063991560715e+01 1.91063991560715e+01 2.05172469130492e+01 2.05172469130492e+01 -8.04851886034985e-03 -6.16832991133252e-03 4.99631320849960e-03 4.88578017421425e-03 -4.23976235226805e-05 -4.48647859679800e-05 3.52675169855418e-05 4.19939067470898e-05
-7.97795791583166e+00 3.42939018295156e-04 -3.64143973344558e+01 6.73812983569994e+00 6.73812983569994e+00 1.32386033983970e+01 1.32386033983970e+01 1.69466510112473e+01 1.69466510112473e+01 1.91063992299848e+01 1.91063992299848e+01 2.05172469934135e+01 2.05172469934135e+01 -8.22789417938442e-03 -6.30580216695586e-03 5.10766504697277e-03 4.99466859206859e-03 -4.43084892643391e-05 -4.68868468632077e-05 3.68570239467672e-05 4.38865724468355e-05
-7.95591583166333e+00 3.50582033547483e-04 -3.64143973344558e+01 6.73812986248866e+00 6.73812986248866e+00 1.32386034511792e+01 1.32386034511792e+01 1.69466510792028e+01 1.69466510792028e+01 1.91063993073185e+01 1.91063993073185e+01 2.05172470775612e+01 2.05172470775612e+01 -8.41126717008216e-03 -6.44633823221109e-03 5.22149856065984e-03 5.10598378388188e-03 -4.63054775468426e-05 -4.90000418415803e-05 3.85181694640791e-05 4.58645400002824e-05
-7.93387374749499e+00 3.58395387195359e-04 -3.64143973344558e+01 6.73812989048717e+00 6.73812989048717e+00 1.32386035063538e+01 1.32386035063538e+01 1.69466511502611e+01 1.69466511502611e+01 1.91063993882246e+01 1.91063993882246e+01 2.05172471656601e+01 2.05172471656601e+01 -8.59872692564097e-03 -6.59000638909430e-03 5.33786905806642e-03 5.21977983462215e-03 -4.83924698685147e-05 -5.12084782678485e-05 4.02541822155917e-05 4.79316538797476e-05
-7.91183166332665e+00 3.66382875537499e-04 -3.64143973344558e+01 6.73812991974992e+00 6.73812991974992e+00 1.32386035640283e+01 1.32386035640283e+01 1.69466512245612e+01 1.69466512245612e+01 1.91063994728624e+01 1.91063994728624e+01 2.05172472578835e+01 2.05172472578835e+01 -8.79036452471568e-03 -6.73687644135226e-03 5.45683308034129e-03 5.33611203463361e-03 -5.05735226614282e-05 -5.35164486198895e-05 4.20684363882848e-05 5.00919318190786e-05
-7.88978957915832e+00 3.74548379479995e-04 -3.64143973344558e+01 6.73812995033385e+00 6.73812995033385e+00 1.32386036243151e+01 1.32386036243151e+01 1.69466513022483e+01 1.69466513022483e+01 1.91063995613982e+01 1.91063995613982e+01 2.05172473544156e+01 2.05172473544156e+01 -8.98627307565752e-03 -6.88701974839508e-03 5.57844842874656e-03 5.45503690650048e-03 -5.28528751751170e-05 -5.59284388311607e-05 4.39644582353360e-05 5.23495726216795e-05
-7.86774749498998e+00 3.82895866421933e-04 -3.64143973344558e+01 6.73812998229844e+00 6.73812998229844e+00 1.32386036873316e+01 1.32386036873316e+01 1.69466513834741e+01 1.69466513834741e+01 1.91063996540058e+01 1.91063996540058e+01 2.05172474554451e+01 2.05172474554451e+01 -9.18654776173864e-03 -7.04050925996520e-03 5.70277419274156e-03 5.57661223250910e-03 -5.52349577155512e-05 -5.84491370090893e-05 4.59459329289186e-05 5.47089643203617e-05
-7.84570541082164e+00 3.91429392183056e-04 -3.64143973344558e+01 6.73813001570589e+00 6.73813001570589e+00 1.32386037532006e+01 1.32386037532006e+01 1.69466514683976e+01 1.69466514683976e+01 1.91063997508668e+01 1.91063997508668e+01 2.05172475611740e+01 2.05172475611740e+01 -9.39128588738488e-03 -7.19741955157651e-03 5.82987077869202e-03 5.70089708272247e-03 -5.77244002553867e-05 -6.10834425463371e-05 4.80167117217782e-05 5.71746927048687e-05
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2.99900000000000e+00 2.00654614256862e+01 -7.47553205109885e-01 -8.30789184357876e-17 -8.30789184357876e-17 1.39897151318929e-16 1.39897151318929e-16 -1.95647770883985e-16 -1.95647770883985e-16 2.49243085991166e-16 2.49243085991166e-16 -3.01538525747706e-16 -3.01538525747706e-16 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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2.60224248496994e+00 1.34939641433146e+01 8.59016544208471e-15
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2.64632665330661e+00 1.41021413310899e+01 3.62218604205907e-15
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2.71245290581162e+00 1.50661861627949e+01 9.29695792956575e-16
2.73449498997996e+00 1.54019633257701e+01 5.80309795982181e-16
2.75653707414830e+00 1.57452238891199e+01 3.58871227636990e-16
2.77857915831663e+00 1.60961346339343e+01 2.19831760613235e-16
2.80062124248497e+00 1.64548660583206e+01 1.33360083165722e-16
2.82266332665331e+00 1.68215924602446e+01 8.01036512492628e-17
2.84470541082164e+00 1.71964920222170e+01 4.76292214956310e-17
2.86674749498998e+00 1.75797468978673e+01 2.80277556481665e-17
2.88878957915832e+00 1.79715433004475e+01 1.63188413586838e-17
2.91083166332665e+00 1.83720715933085e+01 9.39851887325630e-18
2.93287374749499e+00 1.87815263823919e+01 5.35262035705832e-18
2.95491583166333e+00 1.92001066107841e+01 3.01337320701423e-18
2.97695791583166e+00 1.96280156553777e+01 1.67616674904957e-18
2.99900000000000e+00 2.00654614256862e+01 9.20605059172842e-19
density.PCC>
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