/usr/share/openmx/DFT_DATA13/VPS/Y

***************************************************
                    Input file
***************************************************

#
# File Name
#

System.CurrentDir    ./             # default=./
System.Name            Y_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Y_PBE13       # default=null

#
# Calculation type
#

eq.type               dirac          # sch|sdirac|dirac 
calc.type             vps            # ALL|VPS|PAO
xc.type               GGA            # LDA|GGA

#
# Atom
#

AtomSpecies             39
max.occupied.N            5
total.electron        39.0
valence.electron      11.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   1.0  0.0
 5   2.0  0.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.6           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output        500           # 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  0.600         # 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              7
<pseudo.NandL
 0  4  0  1.50  0.0   
 1  4  1  1.50  0.0   
 2  4  2  1.50  0.0  
 3  4  3  1.70  0.0  
 4  5  0  2.30  0.0  
 5  5  1  3.10  0.0  
 6  6  0  3.10  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           1.90          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.5          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             70          # default=50
<log.deri.R
 0  3.1 3.1
 1  3.1 3.1
 2  3.1 3.1
 3  3.1 3.1
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              0.1          # default=1.0     
pcc.ratio.origin       6.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                 5            # default=7 
radial.cutoff.pao     11.0           # 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       30.000           # default=20.000 (Hartree)
num.of.partition     1200            # 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      -618.7550928724311     -618.7550928724311
 n=  2  l=  0       -84.7425750807779      -84.7425750807779
 n=  2  l=  1       -74.5574352276166      -77.3725942273273
 n=  3  l=  0       -13.5182922667557      -13.5182922667557
 n=  3  l=  1       -10.3640495566287      -10.8038970692198
 n=  3  l=  2        -5.5012090503156       -5.5797315500147
 n=  4  l=  0        -1.7570550889767       -1.7570550889767
 n=  4  l=  1        -1.0048433122753       -1.0580653428927
 n=  4  l=  2        -0.0904091883185       -0.0935633548541
 n=  5  l=  0        -0.1506300805390       -0.1506300805390


*****************************************************
 Energies (Hartree) in the all electron calculation 
*****************************************************

 Eeigen =    -2018.8266342600793
 Ekin   =     3498.7196842086855
 EHart  =     1401.9633156362956
 Exc    =     -110.0535739314790
 Eec    =    -8178.6985257099532
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -3388.0690997964512


***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  151.4580874392  151.4580874392
<VPS> L=0, dif of log deris for semi local    = 4141.8031781777 4141.8031781777
<VPS> L=1, dif of log deris for all electrons = 6650.9193786888 1451.4144132128
<VPS> L=1, dif of log deris for semi local    = 14671.3837524764 2914.2219811784
<VPS> L=2, dif of log deris for all electrons =    0.0442527401 1224.8844479026
<VPS> L=2, dif of log deris for semi local    =    0.0397619072 1803.0380270673
<VPS> L=3, dif of log deris for all electrons =   36.3087032788   33.2185777463
<VPS> L=3, dif of log deris for semi local    =   12.8418177201   11.4268353766

<project.energies
13
 0   -1.00000000000000e+00  -1.00000000000000e+00
 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
-8.00000000000000e+00 3.35462627902512e-04  -1.15801100308670e+01   3.27132290017009e+00 3.27132290017009e+00  -5.07243085746014e+01 -5.07243085746014e+01  6.03597846409904e+00 6.03597846409904e+00  -5.04355515931344e-03 -5.26037393784992e-03  -3.68477627385150e-03 -4.27191098947264e-03  -2.20343849645782e-06 -2.04212965215588e-06  6.42386114294623e-06 5.28005151667850e-06  -2.76922026356997e-06 -1.01604543947230e-05  1.29713827798927e-05 3.78921578171379e-06  -8.34357790391209e-10 -8.35034184316999e-10  2.46328230107233e-09 2.46467056339326e-09  -4.96774450223032e-09 -4.96927968596443e-09  8.44689743720442e-09 8.44512045501289e-09
-7.97675551102204e+00 3.43351617826280e-04  -1.15801100308670e+01   3.27132275949433e+00 3.27132275949433e+00  -5.07243016296017e+01 -5.07243016296017e+01  6.03597850575814e+00 6.03597850575814e+00  -5.16216295439834e-03 -5.38408067445998e-03  -3.77143025063610e-03 -4.37237247412578e-03  -2.30829248221572e-06 -2.13930751028568e-06  6.72955039265928e-06 5.53131083709366e-06  -2.90099785311284e-06 -1.06439551627095e-05  1.35886458896447e-05 3.96953143498794e-06  -8.94617073667501e-10 -8.95342318351090e-10  2.64118634714761e-09 2.64267487303021e-09  -5.32652670679390e-09 -5.32817276508679e-09  9.05695226562992e-09 9.05504694554736e-09
-7.95351102204409e+00 3.51426131134296e-04  -1.15801100308670e+01   3.27132261212521e+00 3.27132261212521e+00  -5.07242943540769e+01 -5.07242943540769e+01  6.03597854943399e+00 6.03597854943399e+00  -5.28356000331266e-03 -5.51069658042203e-03  -3.86012204884848e-03 -4.47519648854471e-03  -2.41813610439454e-06 -2.24110972463201e-06  7.04978633089921e-06 5.79452671493748e-06  -3.03904628081302e-06 -1.11504640525057e-05  1.42352824073866e-05 4.15842768549282e-06  -9.59228423889994e-10 -9.60006047447412e-10  2.83193904130476e-09 2.83353507201765e-09  -5.71122100521912e-09 -5.71298594568896e-09  9.71106668796836e-09 9.70902376112459e-09
-7.93026653306613e+00 3.59690530733148e-04  -1.15801100308670e+01   3.27132245774420e+00 3.27132245774420e+00  -5.07242867322976e+01 -5.07242867322976e+01  6.03597859522307e+00 6.03597859522307e+00  -5.40781189909846e-03 -5.64029006916320e-03  -3.95089959154778e-03 -4.58043859192090e-03  -2.53320680237312e-06 -2.34775635216452e-06  7.38526118383396e-06 6.07026812107259e-06  -3.18366395405126e-06 -1.16810759404815e-05  1.49126901113641e-05 4.35631285409327e-06  -1.02850615751646e-09 -1.02933994287248e-09  3.03646834298147e-09 3.03817964277447e-09  -6.12369882960574e-09 -6.12559123819935e-09  1.04124227913453e-08 1.04102323194500e-08
-7.90702204408818e+00 3.68149282130794e-04  -1.15801100308670e+01   3.27132229601806e+00 3.27132229601806e+00  -5.07242787477714e+01 -5.07242787477714e+01  6.03597864324045e+00 6.03597864324045e+00  -5.53498577725817e-03 -5.77293116292958e-03  -4.04381192881256e-03 -4.68815565005051e-03  -2.65375331442338e-06 -2.45947792157904e-06  7.73670011814244e-06 6.35913110160669e-06  -3.33516348022585e-06 -1.22369378040140e-05  1.56223332946558e-05 4.56361469189504e-06  -1.10278729166808e-09 -1.10368129495909e-09  3.25576923098914e-09 3.25760412486419e-09  -6.56596677117476e-09 -6.56799585393574e-09  1.11644324804585e-08 1.11620838074541e-08
-7.88377755511022e+00 3.76806955849418e-04  -1.15801100308670e+01   3.27132212659727e+00 3.27132212659727e+00  -5.07242703832347e+01 -5.07242703832347e+01  6.03597869359377e+00 6.03597869359377e+00  -5.66515035200878e-03 -5.90869153059153e-03  -4.13890926421649e-03 -4.79840586602485e-03  -2.78003621540601e-06 -2.57651593162993e-06  8.10486280871812e-06 6.66174006645087e-06  -3.49387234274425e-06 -1.28192512013674e-05  1.63657459313488e-05 4.78078130544973e-06  -1.18243318362717e-09 -1.18339175393316e-09  3.49090854383373e-09 3.49287595804366e-09  -7.04017634187965e-09 -7.04235196973316e-09  1.19707540758396e-08 1.19682357760624e-08
-7.86053306613226e+00 3.85668229895020e-04  -1.15801100308670e+01   3.27132194911561e+00 3.27132194911561e+00  -5.07242616206054e+01 -5.07242616206054e+01  6.03597874639263e+00 6.03597874639263e+00  -5.79837595340622e-03 -6.04764452637095e-03  -4.23624298196507e-03 -4.91124881169267e-03  -2.91232848002458e-06 -2.69912337314961e-06  8.49054508073473e-06 6.97874913900673e-06  -3.66013360883698e-06 -1.34292748688217e-05  1.71445349921050e-05 5.00828212521417e-06  -1.26783128873850e-09 -1.26885908924010e-09  3.74303016957993e-09 3.74513967505224e-09  -7.54863444088297e-09 -7.55096719765503e-09  1.28353101104826e-08 1.28326099330797e-08
-7.83728857715431e+00 3.94737892285083e-04  -1.15801100308670e+01   3.27132176318953e+00 3.27132176318953e+00  -5.07242524409412e+01 -5.07242524409412e+01  6.03597880175272e+00 6.03597880175272e+00  -5.93473456533951e-03 -6.18986522947364e-03  -4.33586567466470e-03 -5.02674545985475e-03  -3.05091607288698e-06 -2.82756527591287e-06  8.89458062988594e-06 7.31084357010704e-06  -3.83430667110324e-06 -1.40683274414978e-05  1.79603839176870e-05 5.24660892020549e-06  -1.35939704527081e-09 -1.36049907593434e-09  4.01336061054385e-09 4.01562246944047e-09  -8.09381457696423e-09 -8.09631581086894e-09  1.37623064118371e-08 1.37594112211693e-08
-7.81404408817635e+00 4.04020843635692e-04  -1.15801100308670e+01   3.27132156841713e+00 3.27132156841713e+00  -5.07242428243980e+01 -5.07242428243980e+01  6.03597885979461e+00 6.03597885979461e+00  -6.07429986441617e-03 -6.33543048465024e-03  -4.43783117174089e-03 -5.14495821721045e-03  -3.19609856664863e-06 -2.96211928152721e-06  9.31784282450992e-06 7.65874121926030e-06  -4.01676802438009e-06 -1.47377903037361e-05  1.88150562579076e-05 5.49627686102042e-06  -1.45757589540768e-09 -1.45875751730865e-09  4.30321494988394e-09 4.30564016552387e-09  -8.67836890145018e-09 -8.68105078029556e-09  1.47562525619893e-08 1.47531482737294e-08
-7.79079959919840e+00 4.13522099809481e-04  -1.15801100308670e+01   3.27132136437739e+00 3.27132136437739e+00  -5.07242327501876e+01 -5.07242327501876e+01  6.03597892064467e+00 6.03597892064467e+00  -6.21714725976160e-03 -6.48441894371068e-03  -4.54219456852511e-03 -5.26595095807964e-03  -3.34818978957068e-06 -3.10307624358476e-06  9.76124659346876e-06 8.02319410638131e-06  -4.20791207957775e-06 -1.54391105751089e-05  1.97103994837367e-05 5.75782563343565e-06  -1.56284545219901e-09 -1.56411241360219e-09  4.61400324911248e-09 4.61660361949976e-09  -9.30514111018963e-09 -9.30801668057050e-09  1.58219838355200e-08 1.58186553481368e-08
-7.76755511022044e+00 4.23246794625859e-04  -1.15801100308670e+01   3.27132115062931e+00 3.27132115062931e+00  -5.07242221965326e+01 -5.07242221965326e+01  6.03597898443565e+00 6.03597898443565e+00  -6.36335393375384e-03 -6.63691110801470e-03  -4.64901225602574e-03 -5.38978905891764e-03  -3.50751850389300e-06 -3.25074085637310e-06  1.02257504038647e-05 8.40499003736223e-06  -4.40815201624162e-06 -1.61738042385255e-05  2.06483489808092e-05 6.03182060499814e-06  -1.67571782301446e-09 -1.67707628733760e-09  4.94723740764945e-09 4.95002558286714e-09  -9.97718027733733e-09 -9.98026352810331e-09  1.69646847217642e-08 1.69611158430569e-08
-7.74431062124248e+00 4.33200182634973e-04  -1.15801100308670e+01   3.27132092671087e+00 3.27132092671087e+00  -5.07242111406191e+01 -5.07242111406191e+01  6.03597905130645e+00 6.03597905130645e+00  -6.51299888371575e-03 -6.79298937196103e-03  -4.75834195139919e-03 -5.51653943364190e-03  -3.67442911648862e-06 -3.40543231350426e-06  1.07123583328696e-05 8.80495430699945e-06  -4.61792067568630e-06 -1.69434594171942e-05  2.16309322329758e-05 6.31885404713311e-06  -1.79674210080198e-09 -1.79819867659908e-09  5.30453851778896e-09 5.30752806153823e-09  -1.06977556882457e-08 -1.07010616185529e-08  1.81899141459028e-08 1.81860875142303e-08
-7.72106613226453e+00 4.43387641956894e-04  -1.15801100308670e+01   3.27132069213807e+00 3.27132069213807e+00  -5.07241995585476e+01 -5.07241995585476e+01  6.03597912140252e+00 6.03597912140252e+00  -6.66616296458690e-03 -6.95273806749893e-03  -4.87024272913753e-03 -5.64627056978961e-03  -3.84928242333538e-06 -3.56748499788531e-06  1.12221222381444e-05 9.22395148295606e-06  -4.83767149662966e-06 -1.77497398075231e-05  2.26602732049296e-05 6.61954641540602e-06  -1.92650703527046e-09 -1.92806880838056e-09  5.68764475085770e-09 5.69085020644136e-09  -1.14703727436207e-08 -1.14739174358982e-08  1.95036325115765e-08 1.94995295113978e-08
-7.69782164328657e+00 4.53814677187589e-04  -1.15801100308670e+01   3.27132044640389e+00 3.27132044640389e+00  -5.07241874252814e+01 -5.07241874252814e+01  6.03597919487651e+00 6.03597919487651e+00  -6.82292893259837e-03 -7.11624350968615e-03  -4.98477505299006e-03 -5.77905256552585e-03  -4.03245638941415e-06 -3.73724920452196e-06  1.17561440315395e-05 9.66288727461539e-06  -5.06787949534866e-06 -1.85943882753741e-05  2.37385969333801e-05 6.93454769070366e-06  -2.06564389699126e-09 -2.06731846500900e-09  6.09841981292900e-09 6.10185677400056e-09  -1.22987900123105e-08 -1.23025907104968e-08  2.09122306965769e-08 2.09078313678907e-08
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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3.45953306613226e+00 3.18021235587080e+01  8.78864694132233e-22
3.48277755511022e+00 3.25500060691317e+01  4.31359193295586e-22
3.50602204408818e+00 3.33154763437299e+01  2.08904104110264e-22
3.52926653306613e+00 3.40989479895121e+01  9.97640332014982e-23
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3.57575551102204e+00 3.57215986848653e+01  2.17409943390596e-23
3.59900000000000e+00 3.65616545022533e+01  9.89148808243995e-24
density.PCC>
openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Y_PBE13.vps
