/usr/share/openmx/DFT_DATA13/VPS/W_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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2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 | ***************************************************
Input file
***************************************************
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name W_CA13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile W_CA13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type vps # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 74
max.occupied.N 6
total.electron 74.0
valence.electron 12.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 10.0
4 2.0 6.0 10.0 14.0
5 2.0 6.0 4.0 0.0 0.0
6 2.0 0.0 0.0 0.0 0.0 0.0
occupied.electrons>
#
# parameters for solving 1D-differential equations
#
grid.xmin -10.0 # 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 1000 # 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-14 # default=1.0e-9
#
# Pseudo potetial, cutoff (A.U.)
#
vps.type MBK # BHS|TM
number.vps 4
<pseudo.NandL
0 5 1 1.3000 0.0
1 5 2 2.0000 0.0
2 6 0 2.6000 0.0
3 6 1 2.8000 -0.3
pseudo.NandL>
Blochl.projector.num 3 # default=1 which means KB-form
local.type polynomial # Simple|Polynomial
local.part.vps 1 # default=0
local.cutoff 1.70 # default=smallest_cutoff_vps
local.origin.ratio 1.90 # 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 20 # default=50
<log.deri.R
0 3.2 3.2
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 0.6 # default=1.0
pcc.ratio.origin 10.0 # 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 4000 # default=300
matching.point.ratio 0.67 # default=0.67
PAO.potential.charge 2.0 # default=0.0
*****************************************************
SCF history in all electron calculations
*****************************************************
SCF= 1 Eeigen=-12462.3430842683611 (Hartree) NormRD=176247.6630747093004
SCF= 2 Eeigen=-10946.1281006414665 (Hartree) NormRD=166921.1309319407446
SCF= 3 Eeigen=-10909.4785893794888 (Hartree) NormRD=158286.6970557126042
SCF= 4 Eeigen=-11050.6675920184025 (Hartree) NormRD=61115.9928096677904
SCF= 5 Eeigen=-10446.3754855890747 (Hartree) NormRD=13059.3512668701242
SCF= 6 Eeigen=-9954.7348618981487 (Hartree) NormRD=3065.1540149783286
SCF= 7 Eeigen=-9980.9798833280493 (Hartree) NormRD=723.4743307543451
SCF= 8 Eeigen=-9969.5838159261184 (Hartree) NormRD=174.0748580514369
SCF= 9 Eeigen=-9975.9424623159157 (Hartree) NormRD= 42.3376534712220
SCF= 10 Eeigen=-9974.1722154200233 (Hartree) NormRD= 10.3561770634233
SCF= 11 Eeigen=-9975.3683973846419 (Hartree) NormRD= 2.5467905004652
SCF= 12 Eeigen=-9974.7317314326046 (Hartree) NormRD= 0.6268523060314
SCF= 13 Eeigen=-9974.8793629934407 (Hartree) NormRD= 0.1547531813998
SCF= 14 Eeigen=-9974.6801716588961 (Hartree) NormRD= 0.0381561701614
SCF= 15 Eeigen=-9974.6914585081449 (Hartree) NormRD= 0.0094272130113
SCF= 16 Eeigen=-9974.6364771002754 (Hartree) NormRD= 0.0023241589206
SCF= 17 Eeigen=-9974.6352486686901 (Hartree) NormRD= 0.0005740037337
SCF= 18 Eeigen=-9974.6210708607177 (Hartree) NormRD= 0.0001414144825
SCF= 19 Eeigen=-9974.6201586730003 (Hartree) NormRD= 0.0000348993092
SCF= 20 Eeigen=-9974.6166516088670 (Hartree) NormRD= 0.0000085910655
SCF= 21 Eeigen=-9974.6163413671311 (Hartree) NormRD= 0.0000021184895
SCF= 22 Eeigen=-9974.6154989777497 (Hartree) NormRD= 0.0000005211216
SCF= 23 Eeigen=-9974.6154127685022 (Hartree) NormRD= 0.0000001284117
SCF= 24 Eeigen=-9974.6152147913599 (Hartree) NormRD= 0.0000000315682
SCF= 25 Eeigen=-9974.6151935456637 (Hartree) NormRD= 0.0000000077740
SCF= 26 Eeigen=-9974.6151478409720 (Hartree) NormRD= 0.0000000019102
SCF= 27 Eeigen=-9974.6151430667396 (Hartree) NormRD= 0.0000000004702
SCF= 28 Eeigen=-9974.6151327099215 (Hartree) NormRD= 0.0000000001155
SCF= 29 Eeigen=-9974.6151322478854 (Hartree) NormRD= 0.0000000000672
SCF= 30 Eeigen=-9974.6151321610741 (Hartree) NormRD= 0.0000000000636
SCF= 31 Eeigen=-9974.6151321553207 (Hartree) NormRD= 0.0000000000634
SCF= 32 Eeigen=-9974.6151321521411 (Hartree) NormRD= 0.0000000000632
SCF= 33 Eeigen=-9974.6151321489742 (Hartree) NormRD= 0.0000000000631
SCF= 34 Eeigen=-9974.6151321458183 (Hartree) NormRD= 0.0000000000630
SCF= 35 Eeigen=-9974.6151321426642 (Hartree) NormRD= 0.0000000000629
SCF= 36 Eeigen=-9974.6151321395137 (Hartree) NormRD= 0.0000000000627
SCF= 37 Eeigen=-9974.6151321363850 (Hartree) NormRD= 0.0000000000626
SCF= 38 Eeigen=-9974.6151321331909 (Hartree) NormRD= 0.0000000000625
SCF= 39 Eeigen=-9974.6151321300422 (Hartree) NormRD= 0.0000000000624
SCF= 40 Eeigen=-9974.6151321269062 (Hartree) NormRD= 0.0000000000622
SCF= 41 Eeigen=-9974.6151321237485 (Hartree) NormRD= 0.0000000000621
SCF= 42 Eeigen=-9974.6151321206016 (Hartree) NormRD= 0.0000000000620
SCF= 43 Eeigen=-9974.6151321174475 (Hartree) NormRD= 0.0000000000619
SCF= 44 Eeigen=-9974.6151321143079 (Hartree) NormRD= 0.0000000000617
SCF= 45 Eeigen=-9974.6151321111629 (Hartree) NormRD= 0.0000000000616
SCF= 46 Eeigen=-9974.6151321080197 (Hartree) NormRD= 0.0000000000615
SCF= 47 Eeigen=-9974.6151321048783 (Hartree) NormRD= 0.0000000000614
SCF= 48 Eeigen=-9974.6151321017351 (Hartree) NormRD= 0.0000000000612
SCF= 49 Eeigen=-9974.6151320985900 (Hartree) NormRD= 0.0000000000611
SCF= 50 Eeigen=-9974.6151320954523 (Hartree) NormRD= 0.0000000000610
SCF= 51 Eeigen=-9974.6151320923345 (Hartree) NormRD= 0.0000000000609
SCF= 52 Eeigen=-9974.6151320892095 (Hartree) NormRD= 0.0000000000607
SCF= 53 Eeigen=-9974.6151320860718 (Hartree) NormRD= 0.0000000000606
SCF= 54 Eeigen=-9974.6151320829376 (Hartree) NormRD= 0.0000000000605
SCF= 55 Eeigen=-9974.6151320797944 (Hartree) NormRD= 0.0000000000604
SCF= 56 Eeigen=-9974.6151320766767 (Hartree) NormRD= 0.0000000000603
SCF= 57 Eeigen=-9974.6151320735480 (Hartree) NormRD= 0.0000000000601
SCF= 58 Eeigen=-9974.6151320704303 (Hartree) NormRD= 0.0000000000600
SCF= 59 Eeigen=-9974.6151320672961 (Hartree) NormRD= 0.0000000000599
SCF= 60 Eeigen=-9974.6151320641729 (Hartree) NormRD= 0.0000000000000
*****************************************************
Eigenvalues (Hartree) in the all electron calculation
*****************************************************
j=l+1/2 j=l-1/2
n= 1 l= 0 -2544.4468019340811 -2544.4468019340811
n= 2 l= 0 -438.4160149053592 -438.4160149053592
n= 2 l= 1 -369.6550556583362 -419.1271361781136
n= 3 l= 0 -100.8717158111807 -100.8717158111807
n= 3 l= 1 -81.6325502457044 -92.3215924078733
n= 3 l= 2 -64.9240570107445 -67.2451709373322
n= 4 l= 0 -20.7590737042884 -20.7590737042884
n= 4 l= 1 -14.7409724642509 -17.2249669435194
n= 4 l= 2 -8.4852740112235 -8.9416455089267
n= 4 l= 3 -1.1523423588396 -1.2336190433679
n= 5 l= 0 -2.8855118413014 -2.8855118413014
n= 5 l= 1 -1.4776412281687 -1.8388467672281
n= 5 l= 2 -0.1578969039882 -0.1842410192153
n= 6 l= 0 -0.2169334945863 -0.2169334945863
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -9974.6151320641729
Ekin = 18417.6462447383965
EHart = 6350.1080552532521
Exc = -317.4964275587810
Eec = -40671.0151249490373
Etot = Ekin + EHart + Exc + Eec
Etot = -16220.7572525161704
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 2.4361466286 2.4361466286
<VPS> L=0, dif of log deris for semi local = 0.0100860478 0.0100860478
<VPS> L=1, dif of log deris for all electrons = 41673.2725683982 36.6344365188
<VPS> L=1, dif of log deris for semi local = 94989.5054014227 113.8504932550
<VPS> L=2, dif of log deris for all electrons = 0.0003123521 0.0011116610
<VPS> L=2, dif of log deris for semi local = 0.0006114880 0.0013075760
<project.energies
8
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
2 1.00000000000000e+00 1.00000000000000e+00
project.energies>
<Pseudo.Potentials
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3.19900000000000e+00 2.45080099290896e+01 -4.89635838784075e-01 -3.60994590865016e-15 -3.60994590865016e-15 5.00324658591055e-15 5.00324658591055e-15 -6.52886148307990e-15 -6.52886148307990e-15 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -2.04998298734853e-14 -4.76907871030335e-15 -1.69474129908442e-14 -1.94733110119977e-14 2.84913440876326e-14 -1.82802603626338e-14
Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
<density.PCC
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3.04045345345345e+00 2.09147249394263e+01 7.64738398468214e-19
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3.09330230230230e+00 2.20497728951979e+01 1.71368487942382e-19
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3.15936336336336e+00 2.35555947997932e+01 2.40755189005028e-20
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3.18578778778779e+00 2.41863346017104e+01 1.06412703554004e-20
3.19900000000000e+00 2.45080099290896e+01 7.02152438631596e-21
density.PCC>
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