/usr/share/openmx/DFT_DATA13/VPS/Nd_PBE13.vps is in openmx-data 3.7.6-2.
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Input file
***************************************************
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name Nd_PBE13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Nd_PBE13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type vps # ALL|VPS|PAO
xc.type GGA # LDA|GGA
#
# Atom
#
AtomSpecies 60
max.occupied.N 6
total.electron 60.0
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 4.0
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 1.80 0.0
1 5 0 1.40 0.0
2 5 1 1.60 0.0
3 5 2 1.70 0.0
4 5 3 3.00 0.3
5 6 0 2.90 0.0
pseudo.NandL>
Blochl.projector.num 4 # default=1 which means KB-form
local.type polynomial # Simple|Polynomial
local.part.vps 1 # default=0
local.cutoff 1.80 # default=smallest_cutoff_vps
local.origin.ratio 3.00 # 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 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 2.0 # 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 30000.0 # 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
PAO.potential.charge 1.0 # default=0.0
*****************************************************
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 -1590.1312921126223 -1590.1312921126223
n= 2 l= 0 -256.9157616800059 -256.9157616800059
n= 2 l= 1 -224.0551664851678 -243.0965335103910
n= 3 l= 0 -55.7056782023391 -55.7056782023391
n= 3 l= 1 -45.9965931945809 -49.7962687434583
n= 3 l= 2 -34.8541361543490 -35.6744294115974
n= 4 l= 0 -11.0687622924386 -11.0687622924386
n= 4 l= 1 -8.0144715093283 -8.8378619625449
n= 4 l= 2 -4.1973282778142 -4.3425307029552
n= 4 l= 3 -0.0485170015583 -0.0630333703613
n= 5 l= 0 -1.4763325691041 -1.4763325691041
n= 5 l= 1 -0.7731543747693 -0.8833791052053
n= 6 l= 0 -0.1286313538384 -0.1286313538384
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -5970.7784265544524
Ekin = 10453.0492213554662
EHart = 3747.4232958908083
Exc = -221.5656175475141
Eec = -23630.7885207795334
Etot = Ekin + EHart + Exc + Eec
Etot = -9651.8816210807727
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 16833.2891895768 16833.2891895768
<VPS> L=0, dif of log deris for semi local = 13288.6418527902 13288.6418527902
<VPS> L=1, dif of log deris for all electrons = 1819.8246848258 103836.5367132672
<VPS> L=1, dif of log deris for semi local = 503.1952114983 152883.5206402777
<VPS> L=2, dif of log deris for all electrons = 17.3012545321 0.8756980181
<VPS> L=2, dif of log deris for semi local = 0.0106254844 0.0021773379
<VPS> L=3, dif of log deris for all electrons = 672.3845032158 34329.0578569888
<VPS> L=3, dif of log deris for semi local = 1164.9244460156 1803.6030486874
<project.energies
12
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
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
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 -2.33451054341413e+01 -5.74643686858552e+00 -5.74643686858552e+00 3.91506837850005e+00 3.91506837850005e+00 3.47691422013773e-04 3.74553420020170e-04 8.40315356882666e-04 8.90585083628076e-04 1.35905307880501e-03 1.43214633157868e-03 1.87607725851632e-03 1.96639116484514e-03 2.12276819348396e-08 2.16641791931354e-08 4.77418213926071e-08 5.18476189971186e-08 8.08143473198360e-08 9.00030026337141e-08 1.23419655412288e-07 1.38676987776052e-07 1.42752641020018e-11 1.44741809835497e-11 3.77772607415147e-11 5.59571846925244e-11
-9.98678778778779e+00 4.60037433419227e-05 -2.33451054341413e+01 -5.74643687201022e+00 -5.74643687201022e+00 3.91506837898071e+00 3.91506837898071e+00 3.52315675916003e-04 3.79534935250349e-04 8.51491449596371e-04 9.02429757633841e-04 1.37712832054286e-03 1.45119370474726e-03 1.90102885937416e-03 1.99254392974544e-03 2.17960880390161e-08 2.22442732295647e-08 4.90201871975726e-08 5.32359242873986e-08 8.29782844121274e-08 9.24129810881773e-08 1.26724419716205e-07 1.42390292253604e-07 1.48524508620685e-11 1.50594104802747e-11 3.93046954784156e-11 5.82196819211787e-11
-9.97357557557558e+00 4.66155875689986e-05 -2.33451054341413e+01 -5.74643687552666e+00 -5.74643687552666e+00 3.91506837947427e+00 3.91506837947427e+00 3.57001431836580e-04 3.84582704031388e-04 8.62816182993240e-04 9.14431964373210e-04 1.39544396081259e-03 1.47049440567834e-03 1.92631231350964e-03 2.01904452326011e-03 2.23797141516511e-08 2.28399002380707e-08 5.03327833498590e-08 5.46614037355814e-08 8.52001644797122e-08 9.48874906801643e-08 1.30117674520659e-07 1.46203026566921e-07 1.54529748124159e-11 1.56683023564343e-11 4.08938884472920e-11 6.05736579053358e-11
-9.96036336336336e+00 4.72355692503556e-05 -2.33451054341413e+01 -5.74643687913728e+00 -5.74643687913728e+00 3.91506837998100e+00 3.91506837998100e+00 3.61749507744923e-04 3.89697607527517e-04 8.74291533976421e-04 9.26593799012530e-04 1.41400319688567e-03 1.49005180360061e-03 1.95193203453133e-03 2.04589757146775e-03 2.29789678135057e-08 2.34514761395308e-08 5.16805264233199e-08 5.61250527408918e-08 8.74815390410632e-08 9.74282593370291e-08 1.33601789304357e-07 1.50117853113408e-07 1.60777795374908e-11 1.63018133447363e-11 4.25473366969572e-11 6.30228113732636e-11
-9.94715115115115e+00 4.78637966131523e-05 -2.33451054341413e+01 -5.74643688284461e+00 -5.74643688284461e+00 3.91506838050135e+00 3.91506838050135e+00 3.66560732489351e-04 3.94880538622346e-04 8.85919505741638e-04 9.38917384583608e-04 1.43280926855689e-03 1.50986931255307e-03 1.97789249474825e-03 2.07310776197327e-03 2.35942674779158e-08 2.40794279917878e-08 5.30643575345822e-08 5.76278933560067e-08 8.98240011591115e-08 1.00037061254223e-07 1.37179196992697e-07 1.54137505580538e-07 1.67278467733533e-11 1.69609388611116e-11 4.42676382385176e-11 6.55709906026000e-11
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Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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density.PCC>
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