/usr/share/openmx/DFT_DATA13/VPS/Cu_CA13H.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.CurrrentDir ./ # default=./
System.Name Cu_CA13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Cu_CA13 # default=null
#
# calculation type
#
eq.type dirac # sch|dirac
calc.type vps # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 29
max.occupied.N 4
total.electron 29.0
valence.electron 19.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 9.0
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 10000 # 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 0.700 # 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 3 0 0.60 0.0
1 3 1 0.70 0.0
2 3 2 1.05 0.0
3 4 0 2.00 0.0
4 4 1 1.70 0.0
5 4 2 2.10 0.0
6 4 3 1.20 0.0
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 1.00 # default=smallest_cutoff_vps
local.origin.ratio 2.40 # default=3.0
log.deri.RadF.calc on # ON|OFF
log.deri.MinE -2.0 # default=-3.0 (Hartree)
log.deri.MaxE 2.5 # default= 2.0 (Hartree)
log.deri.num 50 # 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 0.10 # default=1.0
pcc.ratio.origin 7.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 4 # 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
*****************************************************
*****************************************************
Eigenvalues (Hartree) in the all electron calculation
*****************************************************
j=l+1/2 j=l-1/2
n= 1 l= 0 -324.4960776952153 -324.4960776952153
n= 2 l= 0 -39.1285148865411 -39.1285148865411
n= 2 l= 1 -33.5958344991417 -34.3461697867177
n= 3 l= 0 -4.3813570871601 -4.3813570871601
n= 3 l= 1 -2.7997162959031 -2.8959904543981
n= 3 l= 2 -0.3537889242811 -0.3645952883228
n= 4 l= 0 -0.2221940082148 -0.2221940082148
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -960.6021494194622
Ekin = 1681.7253685813246
EHart = 713.1930249435959
Exc = -64.7681574031403
Eec = -3982.9479912060706
Etot = Ekin + EHart + Exc + Eec
Etot = -1652.7977550842904
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 1.6807270253 1.6807270253
<VPS> L=0, dif of log deris for semi local = 29.5284046961 29.5284046961
<VPS> L=1, dif of log deris for all electrons = 3.1428867736 0.0310603578
<VPS> L=1, dif of log deris for semi local = 12.2026846331 0.2688221401
<VPS> L=2, dif of log deris for all electrons = 2333720.2528372211 213.5947893006
<VPS> L=2, dif of log deris for semi local = 343154.0303354730 6368.4487069309
<VPS> L=3, dif of log deris for all electrons = 0.0035685792 0.0067910351
<VPS> L=3, dif of log deris for semi local = 0.0074661930 0.0070768856
<project.energies
9
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
project.energies>
<Pseudo.Potentials
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3.06434268537074e+00 2.14203774312466e+01 -8.87005845859966e-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
3.08678557114228e+00 2.19065476402127e+01 -8.67320598097527e-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
3.10922845691383e+00 2.24037522706237e+01 -8.48072223411127e-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
3.13167134268537e+00 2.29122417665718e+01 -8.29251026312215e-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
3.15411422845691e+00 2.34322722563841e+01 -8.10847526491666e-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
3.17655711422846e+00 2.39641056816355e+01 -7.92852454037096e-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
3.19900000000000e+00 2.45080099290896e+01 -7.75256744719090e-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
Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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density.PCC>
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