/usr/share/openmx/DFT_DATA13/VPS/Ir_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.CurrrentDir ./ # default=./
System.Name Ir_CA13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Ir_CA13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 77
max.occupied.N 6
total.electron 77.0
valence.electron 15.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 10.0
4 2.0 6.0 10.0 14.0
5 2.0 6.0 7.0 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 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 6
<pseudo.NandL
0 5 1 1.10 0.0
1 5 2 1.70 0.0
2 5 3 2.00 0.5
3 6 0 2.60 0.0
4 6 1 2.70 -0.3
5 7 0 3.10 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 2.00 # 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 100 # default=50
<log.deri.R
0 3.1 3.1
1 3.0 3.0
2 2.8 2.8
3 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 0.3 # 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 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 6000 # 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 -2786.8767160006028 -2786.8767160006028
n= 2 l= 0 -486.6230515872749 -486.6230515872749
n= 2 l= 1 -406.4930503461796 -466.0051706985672
n= 3 l= 0 -113.7035695834011 -113.7035695834011
n= 3 l= 1 -91.4926164154555 -104.5131477521063
n= 3 l= 2 -73.3498026552513 -76.1590437936124
n= 4 l= 0 -24.1987027481692 -24.1987027481692
n= 4 l= 1 -17.2484710125675 -20.3344106537804
n= 4 l= 2 -10.3488021944027 -10.9199087777025
n= 4 l= 3 -2.1891730248220 -2.3024874005042
n= 5 l= 0 -3.5759350327982 -3.5759350327982
n= 5 l= 1 -1.8612969300897 -2.3614266199441
n= 5 l= 2 -0.2471009527359 -0.2914563916709
n= 6 l= 0 -0.2419290664464 -0.2419290664464
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -11048.5829401110077
Ekin = 20602.2586154087840
EHart = 6988.5876027422300
Exc = -340.9969557914561
Eec = -45175.3159472314073
Etot = Ekin + EHart + Exc + Eec
Etot = -17925.4666848718480
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 0.3206125156 0.3206125156
<VPS> L=0, dif of log deris for semi local = 3397.3245212460 3397.3245212460
<VPS> L=1, dif of log deris for all electrons = 297.2578782961 46.7106122675
<VPS> L=1, dif of log deris for semi local = 5035.7707437614 3379.8826950086
<VPS> L=2, dif of log deris for all electrons = 0.5222208465 65.9440786221
<VPS> L=2, dif of log deris for semi local = 0.5671127274 70.3379264546
<VPS> L=3, dif of log deris for all electrons = 194.5960901101 106395.1208171384
<VPS> L=3, dif of log deris for semi local = 24224.0713233994 97136.3563288999
<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
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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3.09319639278557e+00 2.20474377380664e+01 -6.80351167310542e-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 1.01785348150258e-18 2.76095743704814e-19 2.17687976366533e-18 5.87167322883788e-19 3.25428093723994e-18 8.79439562647905e-19 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
3.11964729458918e+00 2.26383935509915e+01 -6.62591184615051e-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 6.34343926924013e-19 1.66074457488255e-19 1.35666918944500e-18 3.53187243288145e-19 2.02812426990107e-18 5.28992031171472e-19 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
3.14609819639279e+00 2.32451892441321e+01 -6.45294811000004e-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 3.91115515327229e-19 9.87290766028284e-20 8.36477416487567e-19 2.09965162163371e-19 1.25047444343787e-18 3.14478791968478e-19 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
3.17254909819639e+00 2.38682493869734e+01 -6.28449944359140e-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 2.38585297574695e-19 5.80066436367114e-20 5.10261560859038e-19 1.23361574490596e-19 7.62804863281900e-19 1.84766837133232e-19 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01 -6.12044798480095e-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 1.44101765594743e-19 3.37062586419721e-20 3.08189953791461e-19 7.16824293834320e-20 4.60722134684620e-19 1.07363543387649e-19 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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