/usr/share/openmx/DFT_DATA13/VPS/Ho_PBE13.vps is in openmx-data 3.7.6-2.
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 Ho_PBE13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Ho_PBE13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type GGA # LDA|GGA
#
# Atom
#
AtomSpecies 67
max.occupied.N 6
total.electron 67.0
valence.electron 21.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 10.0
4 2.0 6.0 10.0 11.0
5 2.0 6.0 0.0 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 0.700 # 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 6
<pseudo.NandL
0 4 3 2.30 0.0
1 5 0 1.30 0.0
2 5 1 1.40 0.0
3 5 2 1.70 0.0
4 5 3 2.90 0.6
5 6 0 2.60 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 1.90 # default=smallest_cutoff_vps
local.origin.ratio 2.50 # 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 3.0 3.0
1 3.0 3.0
2 3.0 3.0
3 3.0 3.0
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 0.2 # default=1.0
pcc.ratio.origin 10.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 4 # default=2
num.pao 15 # default=7
radial.cutoff.pao 8.0 # 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 3000 # 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 -2032.2108525088661 -2032.2108525088661
n= 2 l= 0 -339.4832132048522 -339.4832132048522
n= 2 l= 1 -291.8156515926519 -323.1752142767072
n= 3 l= 0 -75.7768551558744 -75.7768551558744
n= 3 l= 1 -62.0813214106017 -68.6287820158675
n= 3 l= 2 -48.3474390650727 -49.7759727834171
n= 4 l= 0 -14.9549494408031 -14.9549494408031
n= 4 l= 1 -10.6470809026667 -12.1148372848682
n= 4 l= 2 -5.6956690871426 -5.9614677145566
n= 4 l= 3 -0.0854417480286 -0.1207779922197
n= 5 l= 0 -1.8348995964283 -1.8348995964283
n= 5 l= 1 -0.8900191777659 -1.0724495709077
n= 6 l= 0 -0.1390914987135 -0.1390914987135
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -7790.1127433294960
Ekin = 14012.9901870271333
EHart = 4956.2251686490827
Exc = -269.6070773935197
Eec = -31365.1532548207324
Etot = Ekin + EHart + Exc + Eec
Etot = -12665.5449765380363
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 5534.7340521706 5534.7340521706
<VPS> L=0, dif of log deris for semi local = 19867.7455866507 19867.7455866507
<VPS> L=1, dif of log deris for all electrons = 362.1712873284 76.6173545917
<VPS> L=1, dif of log deris for semi local = 3820.4714689692 5831.8955126660
<VPS> L=2, dif of log deris for all electrons = 0.6610726283 28.2572188187
<VPS> L=2, dif of log deris for semi local = 1.0634523017 36.0577215776
<VPS> L=3, dif of log deris for all electrons = 15481.0324125794 35035.8942709403
<VPS> L=3, dif of log deris for semi local = 14601.3523921973 17884.3973327287
<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
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
project.energies>
<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05 -2.76196178627730e+01 -4.49951881929003e+00 -4.49951881929003e+00 4.44034053332352e+00 4.44034053332352e+00 3.65784707637586e-04 4.16955383555635e-04 8.90468585130511e-04 9.99365722492698e-04 1.42449499301810e-03 1.58897166933206e-03 1.72915985194701e-08 1.79132891165047e-08 4.59696964928699e-08 4.77424369732118e-08 8.39174718981545e-08 8.70668779510241e-08 9.69632255077946e-12 9.80067404746706e-12 -5.29202854540336e-11 -5.30216909876057e-11
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Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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2.98760460460460e+00 1.98381054249827e+01 1.78091624398703e-16
3.00081681681682e+00 2.01019498297778e+01 1.31292338046155e-16
3.01402902902903e+00 2.03693033332722e+01 9.64410805004959e-17
3.02724124124124e+00 2.06402126060544e+01 7.05820251166742e-17
3.04045345345345e+00 2.09147249394263e+01 5.14656662223110e-17
3.05366566566567e+00 2.11928882536583e+01 3.73864423767946e-17
3.06687787787788e+00 2.14747511063547e+01 2.70560891348773e-17
3.08009009009009e+00 2.17603627009299e+01 1.95052437755690e-17
3.09330230230230e+00 2.20497728951979e+01 1.40073009728682e-17
3.10651451451451e+00 2.23430322100755e+01 1.00197248871766e-17
3.11972672672673e+00 2.26401918384019e+01 7.13900070023462e-18
3.13293893893894e+00 2.29413036538743e+01 5.06619683474818e-18
3.14615115115115e+00 2.32464202201044e+01 3.58074486928295e-18
3.15936336336336e+00 2.35555947997932e+01 2.52055653435438e-18
3.17257557557558e+00 2.38688813640294e+01 1.76700729618849e-18
3.18578778778779e+00 2.41863346017104e+01 1.23364203225311e-18
3.19900000000000e+00 2.45080099290896e+01 8.57712099522140e-19
density.PCC>
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