/usr/share/openmx/DFT_DATA13/VPS/Bi_PBE13.vps is in openmx-data 3.7.6-2.
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Input file
***************************************************
#
# File Name
#
System.CurrentDir ./ # default=./
System.Name Bi_PBE13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Bi_PBE13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type GGA # LDA|GGA
#
# Atom
#
AtomSpecies 83
max.occupied.N 6
total.electron 83.0
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 10.0 0.0 0.0
6 2.0 3.0 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 70 # 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 0.350 # 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 2 1.10 0.0
1 5 3 1.90 0.2
2 6 0 2.00 0.0
3 6 1 2.20 0.0
4 7 0 2.30 -0.15
5 7 1 2.80 0.2
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 1.50 # default=smallest_cutoff_vps
local.origin.ratio 1.80 # 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 80 # default=50
<log.deri.R
0 3.2 3.2
1 3.2 3.2
2 2.9 2.9
3 2.9 2.9
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 7.0 # 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 4000 # 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 -3314.6855127556391 -3314.6855127556391
n= 2 l= 0 -594.3676042252155 -594.3676042252155
n= 2 l= 1 -486.5737747033713 -571.3516929797231
n= 3 l= 0 -143.3230156848658 -143.3230156848658
n= 3 l= 1 -113.8869532298175 -132.8596029837425
n= 3 l= 2 -92.5540671558975 -96.5695520789390
n= 4 l= 0 -32.8307551649532 -32.8307551649532
n= 4 l= 1 -23.5966435456025 -28.2682920903723
n= 4 l= 2 -15.2646219130633 -16.1345009369047
n= 4 l= 3 -5.3951532438863 -5.5943813291972
n= 5 l= 0 -5.7092553447439 -5.7092553447439
n= 5 l= 1 -3.2322135043267 -4.1284536970705
n= 5 l= 2 -0.9184677413882 -1.0266054469759
n= 6 l= 0 -0.5161977738802 -0.5161977738802
n= 6 l= 1 -0.1429796555255 -0.2118290678312
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -13464.3555935631375
Ekin = 25581.0641299001290
EHart = 8337.8130064996330
Exc = -393.7764752383560
Eec = -55209.3636471628779
Etot = Ekin + EHart + Exc + Eec
Etot = -21684.2629860014713
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 2.7881000396 2.7881000396
<VPS> L=0, dif of log deris for semi local = 20.4911133706 20.4911133706
<VPS> L=1, dif of log deris for all electrons = 12.3228327479 0.0673196903
<VPS> L=1, dif of log deris for semi local = 772.4816745293 2.5901153489
<VPS> L=2, dif of log deris for all electrons = 17.0232226091 12109.8872933832
<VPS> L=2, dif of log deris for semi local = 1268.0758707937 6223.9635914241
<VPS> L=3, dif of log deris for all electrons = 0.7553186167 22.3170617530
<VPS> L=3, dif of log deris for semi local = 0.3169409630 7.1959618264
<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
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
3 1.00000000000000e+00 1.00000000000000e+00
3 -1.00000000000000e+00 -1.00000000000000e+00
project.energies>
<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05 -1.79945641161923e+01 1.77678061790121e+00 1.77678061790121e+00 1.89925419341841e+00 1.89925419341841e+00 7.64862763210567e-04 8.79620375648362e-04 6.30662869364151e-05 7.45779166397571e-05 -1.78244969231813e-08 -1.77234399075626e-08 9.57419048997837e-09 -6.74647588233525e-10 8.02536486458560e-10 1.93094090016295e-08 -1.13404537542072e-08 -1.88108224581320e-08 -1.18533041867568e-12 -1.22328252129861e-12 3.54470571773241e-12 3.54274035373268e-12 -1.62510922071430e-12 -2.87442317168807e-12 8.06420517163403e-12 8.68827687481673e-12
-9.98678778778779e+00 4.60037433419227e-05 -1.79945641161923e+01 1.77678060341091e+00 1.77678060341091e+00 1.89925419422826e+00 1.89925419422826e+00 7.75035344286269e-04 8.91319218914991e-04 6.39050610255925e-05 7.55697940155114e-05 -1.83017771499966e-08 -1.81980141665512e-08 9.83055519010129e-09 -6.92712387222500e-10 8.24025721084373e-10 1.98264501920708e-08 -1.16441130587907e-08 -1.93145131736775e-08 -1.23325646902791e-12 -1.27274307574460e-12 3.68802756456505e-12 3.68598273568661e-12 -1.69081669359436e-12 -2.99064371870615e-12 8.39026235958272e-12 9.03956693571723e-12
-9.97357557557558e+00 4.66155875689986e-05 -1.79945641161923e+01 1.77678058853255e+00 1.77678058853255e+00 1.89925419505981e+00 1.89925419505981e+00 7.85343219410648e-04 9.03173655325453e-04 6.47549907126053e-05 7.65748632444181e-05 -1.87918373399862e-08 -1.86852959319748e-08 1.00937844767745e-08 -7.11260900921838e-10 8.46090365321477e-10 2.03573360108947e-08 -1.19559033407651e-08 -1.98316910366755e-08 -1.28312029661278e-12 -1.32420345149052e-12 3.83714429350631e-12 3.83501678677333e-12 -1.75918089374500e-12 -3.11156337045515e-12 8.72950290377769e-12 9.40506058479101e-12
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Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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density.PCC>
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