/usr/share/openmx/DFT_DATA13/VPS/Y_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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Input file
***************************************************
#
# File Name
#
System.CurrentDir ./ # default=./
System.Name Y_CA13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Y_CA13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type vps # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 39
max.occupied.N 5
total.electron 39.0
valence.electron 11.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 10.0
4 2.0 6.0 1.0 0.0
5 2.0 0.0 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 3.6 # 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 0.600 # 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 7
<pseudo.NandL
0 4 0 1.50 0.0
1 4 1 1.50 0.0
2 4 2 1.50 0.0
3 4 3 1.70 0.0
4 5 0 2.30 0.0
5 5 1 3.10 0.0
6 6 0 3.10 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 1.90 # default=smallest_cutoff_vps
local.origin.ratio 2.00 # default=3.0
log.deri.RadF.calc on # ON|OFF
log.deri.MinE -2.5 # default=-3.0 (Hartree)
log.deri.MaxE 2.0 # default= 2.0 (Hartree)
log.deri.num 70 # default=50
<log.deri.R
0 3.1 3.1
1 3.1 3.1
2 3.1 3.1
3 3.1 3.1
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 0.1 # default=1.0
pcc.ratio.origin 6.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 3 # default=2
num.pao 5 # default=7
radial.cutoff.pao 11.0 # 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 30.000 # default=20.000 (Hartree)
num.of.partition 1200 # default=300
matching.point.ratio 0.67 # default=0.67
*****************************************************
SCF history in all electron calculations
*****************************************************
*****************************************************
Eigenvalues (Hartree) in the all electron calculation
*****************************************************
j=l+1/2 j=l-1/2
n= 1 l= 0 -617.8432176167107 -617.8432176167107
n= 2 l= 0 -84.6381286067720 -84.6381286067720
n= 2 l= 1 -74.5336210974777 -77.3441750557465
n= 3 l= 0 -13.4778556554100 -13.4778556554100
n= 3 l= 1 -10.3490612048314 -10.7889546534056
n= 3 l= 2 -5.5088491171844 -5.5874614033336
n= 4 l= 0 -1.7567584050577 -1.7567584050577
n= 4 l= 1 -1.0054379314736 -1.0595813970041
n= 4 l= 2 -0.0952129311502 -0.0983926008306
n= 5 l= 0 -0.1554301176545 -0.1554301176545
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -2016.5636301916074
Ekin = 3493.6672669345526
EHart = 1401.7701938512857
Exc = -105.8274687511733
Eec = -8173.5086342219574
Etot = Ekin + EHart + Exc + Eec
Etot = -3383.8986421872924
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 491.0361000948 491.0361000948
<VPS> L=0, dif of log deris for semi local = 2302.9803562887 2302.9803562887
<VPS> L=1, dif of log deris for all electrons = 16.6352292097 286.5050211806
<VPS> L=1, dif of log deris for semi local = 1533.3899899198 1491.8196535599
<VPS> L=2, dif of log deris for all electrons = 0.0256541150 61.5483254374
<VPS> L=2, dif of log deris for semi local = 0.4712170252 42.6791806223
<VPS> L=3, dif of log deris for all electrons = 10.5878182255 9.9906673212
<VPS> L=3, dif of log deris for semi local = 3.4692414518 3.1958602106
<project.energies
13
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
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
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Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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density.PCC>
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