/usr/share/openmx/DFT_DATA13/VPS/Os_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 Os_CA13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Os_CA13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 76
max.occupied.N 6
total.electron 76.0
valence.electron 14.0
<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 6.0 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 2.40 0.0
4 6 1 2.80 -0.6
5 7 0 3.00 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 2.8 2.8
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 -2704.4648493972609 -2704.4648493972609
n= 2 l= 0 -470.1635470226497 -470.1635470226497
n= 2 l= 1 -394.0035608728447 -449.9962474105239
n= 3 l= 0 -109.3053301468187 -109.3053301468187
n= 3 l= 1 -88.1306994737163 -100.3315616397249
n= 3 l= 2 -70.4765664982180 -73.1152859663859
n= 4 l= 0 -23.0117609515841 -23.0117609515841
n= 4 l= 1 -16.3870222953615 -19.2594723045872
n= 4 l= 2 -9.7065499646031 -10.2370199780180
n= 4 l= 3 -1.8238802740003 -1.9257896108411
n= 5 l= 0 -3.3412856667236 -3.3412856667236
n= 5 l= 1 -1.7334003616378 -2.1836998649775
n= 5 l= 2 -0.2174864020404 -0.2554099827838
n= 6 l= 0 -0.2344069312856 -0.2344069312856
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -10682.4628432872541
Ekin = 19852.3020758225903
EHart = 6771.4340598878534
Exc = -333.0580779012190
Eec = -43635.4850107879902
Etot = Ekin + EHart + Exc + Eec
Etot = -17344.8069529787645
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 0.6393706692 0.6393706692
<VPS> L=0, dif of log deris for semi local = 497.5202836270 497.5202836270
<VPS> L=1, dif of log deris for all electrons = 596.3164286104 20678.4113911913
<VPS> L=1, dif of log deris for semi local = 17228.9686505099 1991.4510327976
<VPS> L=2, dif of log deris for all electrons = 231.5461331631 0.2000738589
<VPS> L=2, dif of log deris for semi local = 298.9598029493 0.2174646014
<VPS> L=3, dif of log deris for all electrons = 50.7275461908 377.2015169834
<VPS> L=3, dif of log deris for semi local = 274.4333410871 15457.4913921202
<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 -6.34994422823172e-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 3.27439824284668e-18 9.86719891035929e-19 6.98223421606780e-18 2.08100159492909e-18 1.03846776010961e-17 3.09863196599064e-18 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
3.11964729458918e+00 2.26383935509915e+01 -6.18418438974048e-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 2.09328930344887e-18 6.10738841169545e-19 4.46367091436878e-18 1.28805400002989e-18 6.63881816745145e-18 1.91792515110734e-18 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
3.14609819639279e+00 2.32451892441321e+01 -6.02275156933337e-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 1.32488349250955e-18 3.73904761248907e-19 2.82514409293210e-18 7.88568682539019e-19 4.20183707302885e-18 1.17418657104435e-18 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
3.17254909819639e+00 2.38682493869734e+01 -5.86553281401864e-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 8.30303183747861e-19 2.26436172283027e-19 1.77051502880649e-18 4.77556031808307e-19 2.63328716754444e-18 7.11085656691716e-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 -5.71241811914755e-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 5.15612441571591e-19 1.35741110814079e-19 1.09947738935625e-18 2.86279288242638e-19 1.63525282377540e-18 4.26272692873653e-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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