/usr/share/openmx/DFT_DATA13/VPS/Hf_PBE13.vps is in openmx-data 3.7.6-1.
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Input file
***************************************************
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name Hf_PBE13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Hf_PBE13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type vps # ALL|VPS|PAO
xc.type GGA # LDA|GGA
#
# Atom
#
AtomSpecies 72
max.occupied.N 6
total.electron 72.0
valence.electron 12.0
<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 2.0 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 0.500 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-14 # default=1.0e-9
#
# Pseudo potetial, cutoff (A.U.)
#
vps.type MBK # BHS|TM
number.vps 5
<pseudo.NandL
0 5 0 1.3000 0.0
1 5 1 1.3500 0.0
2 5 2 1.5000 0.0
3 6 0 2.3000 0.0
4 6 1 2.7000 0.5
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 2.00 # 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 60 # default=50
<log.deri.R
0 2.8 2.8
1 2.8 2.8
2 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 0.4 # default=1.0
pcc.ratio.origin 6.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 4 # 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 7.000 # default=20.000 (Hartree)
num.of.partition 4000 # default=300
matching.point.ratio 0.60 # 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 -2389.4851581425537 -2389.4851581425537
n= 2 l= 0 -408.0472159140207 -408.0472159140207
n= 2 l= 1 -346.2188937884421 -389.8181595226954
n= 3 l= 0 -92.9096285714763 -92.9096285714763
n= 3 l= 1 -75.4667562037638 -84.8062973275313
n= 3 l= 2 -59.6427407134951 -61.6766489175195
n= 4 l= 0 -18.6952387552907 -18.6952387552907
n= 4 l= 1 -13.2357517280253 -15.3717252565916
n= 4 l= 2 -7.3673949270197 -7.7577318087382
n= 4 l= 3 -0.5613423688208 -0.6245388798581
n= 5 l= 0 -2.4363817833926 -2.4363817833926
n= 5 l= 1 -1.2148242598384 -1.4976119572914
n= 5 l= 2 -0.0902682859223 -0.1062700602105
n= 6 l= 0 -0.1874472057558 -0.1874472057558
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -9297.1324897982649
Ekin = 17056.4455933262325
EHart = 5944.6966826238704
Exc = -306.8910710445628
Eec = -37844.0752316100625
Etot = Ekin + EHart + Exc + Eec
Etot = -15149.8240267045221
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 69.3657220467 69.3657220467
<VPS> L=0, dif of log deris for semi local = 4972.8980136990 4972.8980136990
<VPS> L=1, dif of log deris for all electrons = 890.1318175409 10751.9112609017
<VPS> L=1, dif of log deris for semi local = 2336.9846479836 10589.3287834169
<VPS> L=2, dif of log deris for all electrons = 0.0986387454 9.4741261393
<VPS> L=2, dif of log deris for semi local = 0.1939619840 103.2052813429
<project.energies
7
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
project.energies>
<Pseudo.Potentials
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-9.97357557557558e+00 4.66155875689986e-05 -1.26261110229819e+01 -8.73473720404831e+00 -8.73473720404831e+00 -1.11912537315795e+01 -1.11912537315795e+01 -8.58961239095079e-04 -6.05564569976996e-04 -1.74085024716571e-03 -3.53366830740423e-03 5.24992094977560e-10 1.22542113941463e-10 1.78490328794809e-09 3.14277516102084e-10 3.55224447392582e-09 4.34554150353705e-10
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3.15936336336336e+00 2.35555947997932e+01 -5.09433113499850e-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 1.54281736563988e-13 5.53583611837873e-14 3.85435604041914e-13 1.32145719601687e-13 5.29537264841341e-13 1.52451407349702e-13
3.17257557557558e+00 2.38688813640294e+01 -5.02746643886782e-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 1.17703504381016e-13 4.17602077571411e-14 2.94053735270244e-13 9.96856220449219e-14 4.03990724621240e-13 1.15003445898054e-13
3.18578778778779e+00 2.41863346017104e+01 -4.96147936287760e-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 8.93688463527525e-14 3.13463980762099e-14 2.23266444109009e-13 7.48268588929794e-14 3.06738397832965e-13 8.63248511557335e-14
3.19900000000000e+00 2.45080099290896e+01 -4.89635838784075e-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 6.75869757481082e-14 2.34325342641319e-14 1.68849708297880e-13 5.59357066024431e-14 2.31977038627997e-13 6.45308589848997e-14
Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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density.PCC>
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