/usr/share/openmx/DFT_DATA13/VPS/Ho_CA13.vps is in openmx-data 3.7.6-1.
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Input file
***************************************************
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name Ho_CA13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Ho_CA13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type LDA # 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 -2032.9344029516865 -2032.9344029516865
n= 2 l= 0 -339.5549662992631 -339.5549662992631
n= 2 l= 1 -291.7570123095137 -323.1093483298577
n= 3 l= 0 -75.7711423131877 -75.7711423131877
n= 3 l= 1 -62.0612249335528 -68.6038229182834
n= 3 l= 2 -48.3469825410392 -49.7747951133950
n= 4 l= 0 -14.9347527737395 -14.9347527737395
n= 4 l= 1 -10.6234447226243 -12.0973102856139
n= 4 l= 2 -5.6891208396011 -5.9558402751674
n= 4 l= 3 -0.0927114632071 -0.1281493393546
n= 5 l= 0 -1.8423168689520 -1.8423168689520
n= 5 l= 1 -0.8940042197134 -1.0785173555166
n= 6 l= 0 -0.1448150933314 -0.1448150933314
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -7791.0872760844504
Ekin = 14018.2519994843169
EHart = 4956.4907370100182
Exc = -264.9665634527535
Eec = -31370.6746155685396
Etot = Ekin + EHart + Exc + Eec
Etot = -12660.8984425269573
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 5614.1228894605 5614.1228894605
<VPS> L=0, dif of log deris for semi local = 5172.6085460619 5172.6085460619
<VPS> L=1, dif of log deris for all electrons = 30049.4135364171 379204.9437629472
<VPS> L=1, dif of log deris for semi local = 5343.1586215267 306821.5253104345
<VPS> L=2, dif of log deris for all electrons = 0.0273867130 0.2029751667
<VPS> L=2, dif of log deris for semi local = 0.1314609745 0.5149036108
<VPS> L=3, dif of log deris for all electrons = 925600.1291128658 5272.7859633944
<VPS> L=3, dif of log deris for semi local = 916709.2507535432 4406.1533135189
<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 -4.37744082796990e+00 -4.37744082796990e+00 4.47052658244288e+00 4.47052658244288e+00 3.66719250951088e-04 4.19036356442760e-04 8.90895325996650e-04 1.00086174440615e-03 1.42109125700109e-03 1.58694494970369e-03 1.72147297676819e-08 1.78455474064688e-08 4.60164811925114e-08 4.78167259532148e-08 8.31252868605041e-08 8.62970195851037e-08 9.72041073039693e-12 9.82315899542262e-12 -5.38007369663419e-11 -5.38532585063929e-11
-9.98678778778779e+00 4.60037433419227e-05 -2.76196178627730e+01 -4.37744083290757e+00 -4.37744083290757e+00 4.47052658316105e+00 4.47052658316105e+00 3.71596572681719e-04 4.24609489354276e-04 9.02744126195026e-04 1.01417308468045e-03 1.43999159902563e-03 1.60805112579864e-03 1.76756824765214e-08 1.83233912953167e-08 4.72486481764928e-08 4.90970974521692e-08 8.53511031627615e-08 8.86077642487496e-08 1.01134326950640e-11 1.02203353447871e-11 -5.59760433097964e-11 -5.60306884348175e-11
-9.97357557557558e+00 4.66155875689986e-05 -2.76196178627730e+01 -4.37744083797748e+00 -4.37744083797748e+00 4.47052658389848e+00 4.47052658389848e+00 3.76538762202353e-04 4.30256744260421e-04 9.14750514005141e-04 1.02766146417277e-03 1.45914331331674e-03 1.62943801148674e-03 1.81489779524219e-08 1.88140302403567e-08 4.85138084584283e-08 5.04117530042637e-08 8.76365193580696e-08 9.09803829020320e-08 1.05223455791356e-11 1.06335705863414e-11 -5.82393030509834e-11 -5.82961576231364e-11
-9.96036336336336e+00 4.72355692503556e-05 -2.76196178627730e+01 -4.37744084318317e+00 -4.37744084318317e+00 4.47052658465568e+00 4.47052658465568e+00 3.81546682246772e-04 4.35979106974781e-04 9.26916585323225e-04 1.04132923748334e-03 1.47854974309523e-03 1.65110934017172e-03 1.86349466932749e-08 1.93178068502656e-08 4.98128454881434e-08 5.17616106214168e-08 8.99831313316047e-08 9.34165323228038e-08 1.09477918945805e-11 1.10635140236391e-11 -6.05940723786683e-11 -6.06532257317496e-11
-9.94715115115115e+00 4.78637966131523e-05 -2.76196178627730e+01 -4.37744084852830e+00 -4.37744084852830e+00 4.47052658543317e+00 4.47052658543317e+00 3.86621207023015e-04 4.41777576422146e-04 9.39244463920678e-04 1.05517879052832e-03 1.49821427604639e-03 1.67306889491114e-03 1.91339280465966e-08 1.98350729076313e-08 5.11466663712863e-08 5.31476128968272e-08 9.23925777009953e-08 9.59179136518720e-08 1.13904401318280e-11 1.15108412132965e-11 -6.30440512677396e-11 -6.31055963475472e-11
-9.93393893893894e+00 4.85003793239554e-05 -2.76196178627730e+01 -4.37744085401660e+00 -4.37744085401660e+00 4.47052658623151e+00 4.47052658623151e+00 3.91763222365985e-04 4.47653164812886e-04 9.51736301814809e-04 1.06921254095625e-03 1.51814034491130e-03 1.69532050907677e-03 1.96462704464912e-08 2.03661896145993e-08 5.25162025027513e-08 5.45707276631769e-08 9.48665409605528e-08 9.84862735808878e-08 1.18509858101460e-11 1.19762550264728e-11 -6.55930892928617e-11 -6.56571228032380e-11
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Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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2.71014814814815e+00 1.50315022391494e+01 3.75451543766481e-14
2.72336036036036e+00 1.52314194024321e+01 2.94952319200249e-14
2.73657257257257e+00 1.54339954398272e+01 2.31020132748093e-14
2.74978478478478e+00 1.56392657140392e+01 1.80399612850131e-14
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2.77620920920921e+00 1.60580327815848e+01 1.08998412429368e-14
2.78942142142142e+00 1.62716026770297e+01 8.43322039190848e-15
2.80263363363363e+00 1.64880130262750e+01 6.50434374347376e-15
2.81584584584585e+00 1.67073016070128e+01 5.00077377550540e-15
2.82905805805806e+00 1.69295066993743e+01 3.83249375089048e-15
2.84227027027027e+00 1.71546670926116e+01 2.92767566004443e-15
2.85548248248248e+00 1.73828220918692e+01 2.22919647876054e-15
2.86869469469469e+00 1.76140115250452e+01 1.69178074723954e-15
2.88190690690691e+00 1.78482757497442e+01 1.27966531725420e-15
2.89511911911912e+00 1.80856556603218e+01 9.64697744615059e-16
2.90833133133133e+00 1.83261926950236e+01 7.24793408021610e-16
2.92154354354354e+00 1.85699288432190e+01 5.42688232018683e-16
2.93475575575576e+00 1.88169066527309e+01 4.04934062234122e-16
2.94796796796797e+00 1.90671692372630e+01 3.01092465797648e-16
2.96118018018018e+00 1.93207602839260e+01 2.23090175741676e-16
2.97439239239239e+00 1.95777240608643e+01 1.64705713719573e-16
2.98760460460460e+00 1.98381054249827e+01 1.21162056103043e-16
3.00081681681682e+00 2.01019498297778e+01 8.88046876056165e-17
3.01402902902903e+00 2.03693033332722e+01 6.48481333023360e-17
3.02724124124124e+00 2.06402126060544e+01 4.71771843342412e-17
3.04045345345345e+00 2.09147249394263e+01 3.41916268548289e-17
3.05366566566567e+00 2.11928882536583e+01 2.46854299519164e-17
3.06687787787788e+00 2.14747511063547e+01 1.77531152863924e-17
3.08009009009009e+00 2.17603627009299e+01 1.27174792633369e-17
3.09330230230230e+00 2.20497728951979e+01 9.07401950540955e-18
3.10651451451451e+00 2.23430322100755e+01 6.44837526386168e-18
3.11972672672673e+00 2.26401918384019e+01 4.56386514259863e-18
3.13293893893894e+00 2.29413036538743e+01 3.21682672725741e-18
3.14615115115115e+00 2.32464202201044e+01 2.25795948895425e-18
3.15936336336336e+00 2.35555947997932e+01 1.57826781199340e-18
3.17257557557558e+00 2.38688813640294e+01 1.09851411146633e-18
3.18578778778779e+00 2.41863346017104e+01 7.61338949320642e-19
3.19900000000000e+00 2.45080099290896e+01 5.25396646704563e-19
density.PCC>
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