/usr/share/openmx/DFT_DATA13/VPS/Sm_PBE13.vps is in openmx-data 3.7.6-2.
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Input file
***************************************************
***************************************************
Input file
***************************************************
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name Sm_PBE13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Sm_PBE13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type GGA # LDA|GGA
#
# Atom
#
AtomSpecies 62
max.occupied.N 6
total.electron 62.0
valence.electron 16.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 10.0
4 2.0 6.0 10.0 6.0
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 2.00 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 2.90 0.3
5 6 0 2.90 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 0.3 # 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 -1709.9159193585988 -1709.9159193585988
n= 2 l= 0 -279.1001322894691 -279.1001322894691
n= 2 l= 1 -242.5209777367279 -264.5902017766665
n= 3 l= 0 -61.1137333988370 -61.1137333988370
n= 3 l= 1 -50.3938024384631 -54.8608034981735
n= 3 l= 2 -38.5454302367077 -39.5143320741206
n= 4 l= 0 -12.1336700450552 -12.1336700450552
n= 4 l= 1 -8.7552251056023 -9.7352652385757
n= 4 l= 2 -4.6271954690950 -4.8019452570614
n= 4 l= 3 -0.0711541481750 -0.0906670683224
n= 5 l= 0 -1.5778609577299 -1.5778609577299
n= 5 l= 1 -0.8092431217083 -0.9378206986796
n= 6 l= 0 -0.1315205582127 -0.1315205582127
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -6463.6856708940131
Ekin = 11394.0966967269451
EHart = 4066.7896360806467
Exc = -234.6655381673238
Eec = -25686.4309709883019
Etot = Ekin + EHart + Exc + Eec
Etot = -10460.2101763480332
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 2483.3224358822 2483.3224358822
<VPS> L=0, dif of log deris for semi local = 3482.2945660946 3482.2945660946
<VPS> L=1, dif of log deris for all electrons = 2651.6642925775 14908.0668892325
<VPS> L=1, dif of log deris for semi local = 4406.7051089273 4417.0204088045
<VPS> L=2, dif of log deris for all electrons = 0.2413153189 0.5829210364
<VPS> L=2, dif of log deris for semi local = 9.2073918054 11.5876975234
<VPS> L=3, dif of log deris for all electrons = 81804.3362915867 312.6468151216
<VPS> L=3, dif of log deris for semi local = 3033.5237863886 1826.2009857473
<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 -2.10435183716366e+01 -4.36461254771026e+00 -4.36461254771026e+00 3.68145065154442e+00 3.68145065154442e+00 2.96246994264276e-04 3.29521177077195e-04 6.80757726975762e-04 7.36925917183597e-04 1.07287185191008e-03 1.14510854609567e-03 1.23854920235494e-08 1.31886014344283e-08 2.37417105029291e-08 2.78960015052127e-08 3.70049915178004e-08 4.63035940774595e-08 1.06554956615873e-11 1.09037386364274e-11 -3.24565643729948e-11 -3.43920032112115e-11
-9.98678778778779e+00 4.60037433419227e-05 -2.10435183716366e+01 -4.36461255130426e+00 -4.36461255130426e+00 3.68145065204810e+00 3.68145065204810e+00 3.00187043493624e-04 3.33903768916224e-04 6.89811722491552e-04 7.46726942839617e-04 1.08714091791090e-03 1.16033835139661e-03 1.27171339472762e-08 1.35417479338289e-08 2.43774338580565e-08 2.86429628360414e-08 3.79958610409963e-08 4.75434489810359e-08 1.10863255903342e-11 1.13446056864799e-11 -3.37688692661964e-11 -3.57825630246637e-11
-9.97357557557558e+00 4.66155875689986e-05 -2.10435183716366e+01 -4.36461255499457e+00 -4.36461255499457e+00 3.68145065256531e+00 3.68145065256531e+00 3.04179494901826e-04 3.38344648697310e-04 6.98986135054149e-04 7.56658320952964e-04 1.10159976076617e-03 1.17577071126847e-03 1.30576561290662e-08 1.39043505116840e-08 2.50301797517940e-08 2.94099252852722e-08 3.90132627256821e-08 4.88165030392543e-08 1.15345751148137e-11 1.18032981596735e-11 -3.51342341224682e-11 -3.72293468549028e-11
-9.96036336336336e+00 4.72355692503556e-05 -2.10435183716366e+01 -4.36461255878372e+00 -4.36461255878372e+00 3.68145065309640e+00 3.68145065309640e+00 3.08225045431537e-04 3.42844591643046e-04 7.08282566195744e-04 7.66721785195584e-04 1.11625090448516e-03 1.19140831966261e-03 1.34072963524365e-08 1.42766623700486e-08 2.57004039906138e-08 3.01974244157508e-08 4.00579070141253e-08 5.01236452140914e-08 1.20009485554372e-11 1.22805367850975e-11 -3.65548042966173e-11 -3.87346279878062e-11
-9.94715115115115e+00 4.78637966131523e-05 -2.10435183716366e+01 -4.36461256267437e+00 -4.36461256267437e+00 3.68145065364179e+00 3.68145065364179e+00 3.12324401294668e-04 3.47404383286394e-04 7.17702638748722e-04 7.76919092297060e-04 1.13109690664617e-03 1.20725390635962e-03 1.37662987679490e-08 1.46589434908799e-08 2.63885745859565e-08 3.10060101309000e-08 4.11305233718550e-08 5.14657882709441e-08 1.24861787101596e-11 1.27770714328308e-11 -3.80328118858239e-11 -4.03007716242150e-11
-9.93393893893894e+00 4.85003793239554e-05 -2.10435183716366e+01 -4.36461256666931e+00 -4.36461256666931e+00 3.68145065420177e+00 3.68145065420177e+00 3.16478278095662e-04 3.52024819607810e-04 7.27247997128937e-04 7.87252022351265e-04 1.14614035884296e-03 1.22331023744581e-03 1.41349140636983e-08 1.50514608175790e-08 2.70951720810387e-08 3.18362470587105e-08 4.22318607970396e-08 5.28438694160034e-08 1.29910280058977e-11 1.32936822921833e-11 -3.95705792368632e-11 -4.19302385963001e-11
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Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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2.78942142142142e+00 1.62716026770297e+01 2.03581385864692e-14
2.80263363363363e+00 1.64880130262750e+01 1.58936743970908e-14
2.81584584584585e+00 1.67073016070128e+01 1.23702685447241e-14
2.82905805805806e+00 1.69295066993743e+01 9.59822842095576e-15
2.84227027027027e+00 1.71546670926116e+01 7.42417903123125e-15
2.85548248248248e+00 1.73828220918692e+01 5.72452097010485e-15
2.86869469469469e+00 1.76140115250452e+01 4.39998163794696e-15
2.88190690690691e+00 1.78482757497442e+01 3.37109402531526e-15
2.89511911911912e+00 1.80856556603218e+01 2.57445927676492e-15
2.90833133133133e+00 1.83261926950236e+01 1.95966889639145e-15
2.92154354354354e+00 1.85699288432191e+01 1.48677964293871e-15
2.93475575575576e+00 1.88169066527309e+01 1.12424928605292e-15
2.94796796796797e+00 1.90671692372629e+01 8.47255350298321e-16
2.96118018018018e+00 1.93207602839260e+01 6.36331593292200e-16
2.97439239239239e+00 1.95777240608643e+01 4.76265926458246e-16
2.98760460460460e+00 1.98381054249827e+01 3.55212712995478e-16
3.00081681681682e+00 2.01019498297778e+01 2.63980795499159e-16
3.01402902902903e+00 2.03693033332722e+01 1.95464229391113e-16
3.02724124124124e+00 2.06402126060544e+01 1.44191545959600e-16
3.04045345345345e+00 2.09147249394263e+01 1.05961699955803e-16
3.05366566566567e+00 2.11928882536583e+01 7.75924700971878e-17
3.06687787787788e+00 2.14747511063547e+01 5.68290772224488e-17
3.08009009009009e+00 2.17603627009299e+01 4.10884163191857e-17
3.09330230230230e+00 2.20497728951978e+01 2.97325751471141e-17
3.10651451451452e+00 2.23430322100756e+01 2.14839856212941e-17
3.11972672672673e+00 2.26401918384019e+01 1.61606248712587e-17
3.13293893893894e+00 2.29413036538743e+01 1.16745120602333e-17
3.14615115115115e+00 2.32464202201044e+01 8.34601634465147e-18
3.15936336336336e+00 2.35555947997932e+01 5.94411205057671e-18
3.17257557557557e+00 2.38688813640294e+01 4.21750264801318e-18
3.18578778778779e+00 2.41863346017104e+01 2.98112130305765e-18
3.19900000000000e+00 2.45080099290896e+01 2.09920969739830e-18
density.PCC>
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