openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Sb_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Sb_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Sb_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             51
max.occupied.N           5
total.electron        51.0
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  0.0
 5   2.0  3.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.0           # 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        500           # 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  0.700         # 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              7
<pseudo.NandL
 0  4  2  1.40  0.0 
 1  4  3  1.20  0.0  
 2  5  0  2.00  0.0  
 3  5  1  2.00  0.0
 4  5  2  2.20  0.0 
 5  6  0  2.50 -0.7  
 6  6  1  2.50  0.1
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     2.20          # 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  3.0 3.0
 1  3.0 3.0
 2  2.8 2.8
 3  2.8 2.8
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              0.5           # default=1.0     
pcc.ratio.origin       8.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      7.0           # 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       50.000           # default=20.000 (Hartree)
num.of.partition     2000            # 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     -1110.5044405627009    -1110.5044405627009
 n=  2  l=  0      -168.8459721512471     -168.8459721512471
 n=  2  l=  1      -148.7880648890756     -158.0073799017708
 n=  3  l=  0       -33.0606976674788      -33.0606976674788
 n=  3  l=  1       -26.9321446747694      -28.6319421379390
 n=  3  l=  2       -18.7329732175201      -19.0860438416646
 n=  4  l=  0        -5.4311436209977       -5.4311436209977
 n=  4  l=  1        -3.6151578033637       -3.9327302407612
 n=  4  l=  2        -1.2013160073216       -1.2469815479260
 n=  5  l=  0        -0.4767862748739       -0.4767862748739
 n=  5  l=  1        -0.1741038674091       -0.1971232052907


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

 Eeigen =    -3948.2537531788475
 Ekin   =     6867.4273899299797
 EHart  =     2594.5651675996473
 Exc    =     -165.5405455669834
 Eec    =   -15785.2587621156144
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -6488.8067501529713


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1006.8759869750 1006.8759869750
<VPS> L=0, dif of log deris for semi local    =    5.4472621566    5.4472621566
<VPS> L=1, dif of log deris for all electrons =   27.3698779221    3.4987903315
<VPS> L=1, dif of log deris for semi local    =  291.3898598194   37.3206603108
<VPS> L=2, dif of log deris for all electrons =    5.7158629226  888.1884287231
<VPS> L=2, dif of log deris for semi local    =   32.6063199432 28276.9304903683
<VPS> L=3, dif of log deris for all electrons =   25.3719797785  117.8875975856
<VPS> L=3, dif of log deris for semi local    =   67.0199683648  260.2352537016

<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
 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
-9.00000000000000e+00 1.23409804086680e-04  -2.19889575441090e+01   2.68763560984080e+00 2.68763560984080e+00  2.65132600314998e+00 2.65132600314998e+00  2.96523891132425e-03 2.41356067491555e-03  3.77916868299857e-04 4.11786177943583e-04  9.27042302451891e-07 9.64675311868085e-07  -1.82717016237600e-06 -1.89475957706008e-06  -6.39005860409897e-10 -6.42514957734428e-10  1.55473700057826e-09 1.56186292632953e-09  -2.76157209632261e-09 -2.77311528712425e-09  4.23449112803618e-09 4.25113972744227e-09
-8.97555310621243e+00 1.26463970795229e-04  -2.19889575441090e+01   2.68763566090481e+00 2.68763566090481e+00  2.65132600416163e+00 2.65132600416163e+00  3.03862305962218e-03 2.47329181013165e-03  3.87269623338332e-04 4.21977135712363e-04  9.73495286603905e-07 1.01301404121295e-06  -1.91872746113651e-06 -1.98970369992957e-06  -6.87632339004111e-10 -6.91408468376021e-10  1.67304794287461e-09 1.68071613074084e-09  -2.97171966263892e-09 -2.98414125650906e-09  4.55672352831399e-09 4.57463903745383e-09
-8.95110621242485e+00 1.29593722538150e-04  -2.19889575441090e+01   2.68763571452775e+00 2.68763571452775e+00  2.65132600522406e+00 2.65132600522406e+00  3.11382332469935e-03 2.53450117605705e-03  3.96853842279368e-04 4.32420301315352e-04  1.02227597425124e-06 1.06377496648738e-06  -2.01487258472495e-06 -2.08940535724629e-06  -7.39959150403134e-10 -7.44022632179690e-10  1.80036200185961e-09 1.80861371640045e-09  -3.19785884413996e-09 -3.21122568498068e-09  4.90347687182945e-09 4.92275569882477e-09
-8.92665931863727e+00 1.32800929906659e-04  -2.19889575441090e+01   2.68763577083792e+00 2.68763577083792e+00  2.65132600633980e+00 2.65132600633980e+00  3.19088465162357e-03 2.59722535577464e-03  4.06675253456550e-04 4.43121916456572e-04  1.07350100381869e-06 1.11707946101821e-06  -2.11583542333026e-06 -2.19410294313524e-06  -7.96267879097688e-10 -8.00640579955770e-10  1.93736428834933e-09 1.94624393423642e-09  -3.44120655591281e-09 -3.45559057425107e-09  5.27661713055773e-09 5.29736301990562e-09
-8.90221242484970e+00 1.36087509785682e-04  -2.19889575441090e+01   2.68763582996987e+00 2.68763582996987e+00  2.65132600751154e+00 2.65132600751154e+00  3.26985309773296e-03 2.66150183769959e-03  4.16739726971209e-04 4.54088377312443e-04  1.12729285834088e-06 1.17305498000226e-06  -2.22185738663902e-06 -2.30404679734005e-06  -8.56861537331965e-10 -8.61566987938437e-10  2.08479204808256e-09 2.09434740905279e-09  -3.70307231671175e-09 -3.71855091677659e-09  5.67815227146596e-09 5.70047686231526e-09
-8.87776553106212e+00 1.39455426499535e-04  -2.19889575441090e+01   2.68763589206509e+00 2.68763589206509e+00  2.65132600874206e+00 2.65132600874206e+00  3.35077586015970e-03 2.72736903798225e-03  4.27053278201036e-04 4.65326238354827e-04  1.18378015832842e-06 1.23183536526132e-06  -2.33319198106112e-06 -2.41949980380101e-06  -9.22066195692584e-10 -9.27129717329043e-10  2.24343862903497e-09 2.25372112502742e-09  -3.98486529582478e-09 -4.00152177207994e-09  6.11024306191385e-09 6.13426648882503e-09
-8.85331863727455e+00 1.42906692985967e-04  -2.19889575441090e+01   2.68763595727199e+00 2.68763595727199e+00  2.65132601003431e+00 2.65132601003431e+00  3.43370130403473e-03 2.79486632346531e-03  4.37622071395565e-04 4.76842216268713e-04  1.24309796930917e-06 1.29356116526795e-06  -2.45010541587923e-06 -2.54073801922664e-06  -9.92232737780510e-10 -9.97681578603794e-10  2.41415775063401e-09 2.42522271449424e-09  -4.28810189618557e-09 -4.30602588155902e-09  6.57521469731353e-09 6.60106623673446e-09
-8.82887174348697e+00 1.46443371999250e-04  -2.19889575441090e+01   2.68763602574653e+00 2.68763602574653e+00  2.65132601139139e+00 2.65132601139139e+00  3.51867899139028e-03 2.86403403520881e-03  4.48452423360690e-04 4.88643193966805e-04  1.30538812478008e-06 1.35837997120743e-06  -2.57287723977134e-06 -2.66805133316211e-06  -1.06773874840832e-09 -1.07360223008004e-09  2.59786809784850e-09 2.60977507308916e-09  -4.61441391453789e-09 -4.63370186276023e-09  7.07556931361953e-09 7.10338807955619e-09
-8.80442484969940e+00 1.50067577343047e-04  -2.19889575441090e+01   2.68763609765241e+00 2.68763609765241e+00  2.65132601281654e+00 2.65132601281654e+00  3.60575971077737e-03 2.93491351259725e-03  4.59550807234284e-04 5.00736224703528e-04  1.37079956534162e-06 1.42644676987927e-06  -2.70180100922845e-06 -2.80174416113243e-06  -1.14899054548368e-09 -1.15530022095783e-09  2.79555826487473e-09 2.80837132609500e-09  -4.96555732256431e-09 -4.98631302721184e-09  7.61399945198268e-09 7.64393514460832e-09
-8.77997795591182e+00 1.53781475133792e-04  -2.19889575441090e+01   2.68763617316157e+00 2.68763617316157e+00  2.65132601431317e+00 2.65132601431317e+00  3.69499550761602e-03 3.00754711804299e-03  4.70923856355403e-04 5.13128536290841e-04  1.43948869482589e-06 1.49792431428219e-06  -2.83718499046529e-06 -2.94213617251781e-06  -1.23642536651309e-09 -1.24321518983084e-09  3.00829207502246e-09 3.02208017271030e-09  -5.34342171623267e-09 -5.36575686926791e-09  8.19340254802337e-09 8.22561625925465e-09
-8.75553106212425e+00 1.57587285095337e-04  -2.19889575441090e+01   2.68763625245459e+00 2.68763625245459e+00  2.65132601588486e+00 2.65132601588486e+00  3.78643971529639e-03 3.08197826230082e-03  4.82578368229105e-04 5.25827535418413e-04  1.51161975426977e-06 1.57298351276864e-06  -2.97935289650291e-06 -3.08956305490175e-06  -1.33051372149215e-09 -1.33782023049746e-09  3.23721430542840e-09 3.25205163700135e-09  -5.75004048420985e-09 -5.77407527702550e-09  8.81689652369634e-09 8.85156160407125e-09
-8.73108416833667e+00 1.61487281885631e-04  -2.19889575441090e+01   2.68763633572107e+00 2.68763633572107e+00  2.65132601753538e+00 2.65132601753538e+00  3.88014698704910e-03 3.15825143040874e-03  4.94521308589552e-04 5.38840812080682e-04  1.58736521462741e-06 1.65180383769927e-06  -3.12864466118475e-06 -3.24437731671897e-06  -1.43176192484366e-09 -1.43962443780309e-09  3.48355684740341e-09 3.49952325648444e-09  -6.18760175006151e-09 -6.21346552026194e-09  9.48783656564933e-09 9.52513955717233e-09
-8.70663727454910e+00 1.65483796456247e-04  -2.19889575441090e+01   2.68763642316008e+00 2.68763642316008e+00  2.65132601926866e+00 2.65132601926866e+00  3.97617332860412e-03 3.23641220827040e-03  5.06759815563591e-04 5.52176144113548e-04  1.66690618916100e-06 1.73457375457465e-06  -3.28541725197749e-06 -3.40694913012290e-06  -1.54071482002876e-09 -1.54917564721341e-09  3.74864533556363e-09 3.76582674164071e-09  -6.65846014712055e-09 -6.68629207452157e-09  1.02098331803652e-08 1.02499748203386e-08
-8.68219038076152e+00 1.69579217445540e-04  -2.19889575441090e+01   2.68763651498071e+00 2.68763651498071e+00  2.65132602108886e+00 2.65132602108886e+00  4.07457613165745e-03 3.31650730989519e-03  5.19301203937455e-04 5.65841501843354e-04  1.75043286649593e-06 1.82149117267007e-06  -3.45004552349980e-06 -3.57766721608719e-06  -1.65795871149284e-09 -1.66706338286109e-09  4.03390628141900e-09 4.05239514220047e-09  -7.16514948938830e-09 -7.19509934498030e-09  1.09867716232464e-08 1.10299679244908e-08
-8.65774348697395e+00 1.73775992606291e-04  -2.19889575441090e+01   2.68763661140255e+00 2.68763661140255e+00  2.65132602300032e+00 2.65132602300032e+00  4.17541420816566e-03 3.39858460531197e-03  5.32152969528982e-04 5.79845052850860e-04  1.83814496537565e-06 1.91276391825112e-06  -3.62292311381970e-06 -3.75693977385847e-06  -1.78412451972373e-09 -1.79392202992989e-09  4.34087474980623e-09 4.36077055876005e-09  -7.71039640665294e-09 -7.74262535855799e-09  1.18228328061950e-08 1.18693162194708e-08
-8.63329659318637e+00 1.78076630268681e-04  -2.19889575441090e+01   2.68763671265610e+00 2.68763671265610e+00  2.65132602500764e+00 2.65132602500764e+00  4.27874782548878e-03 3.48269314917348e-03  5.45322793668234e-04 5.94195166853243e-04  1.93025221220390e-06 2.00861023150150e-06  -3.80446338566367e-06 -3.94519545698191e-06  -1.91989117640051e-09 -1.93043424844798e-09  4.67120261947578e-09 4.69261244123004e-09  -8.29713501720031e-09 -8.33181649796022e-09  1.27225157961968e-08 1.27725364610831e-08
-8.60884969939880e+00 1.82483700839471e-04  -2.19889575441090e+01   2.68763681898348e+00 2.68763681898348e+00  2.65132602711558e+00 2.65132602711558e+00  4.38463874240236e-03 3.56888321006807e-03  5.58818547788798e-04 6.08900420706870e-04  2.02697484251566e-06 2.10925928835110e-06  -3.99510041478819e-06 -4.14288439823358e-06  -2.06598927790289e-09 -2.07733464686046e-09  5.02666747228454e-09 5.04970651877032e-09  -8.92852271707389e-09 -8.96584335693611e-09  1.36906620259809e-08 1.37444891169419e-08
-8.58440280561122e+00 1.86999838338283e-04  -2.19889575441090e+01   2.68763693063892e+00 2.68763693063892e+00  2.65132602932921e+00 2.65132602932921e+00  4.49315024600037e-03 3.65720630055655e-03  5.72648298132963e-04 6.23969603533901e-04  2.12854412757636e-06 2.21495174845226e-06  -4.19529002787602e-06 -4.35047928591003e-06  -2.22320501684173e-09 -2.23541373514993e-09  5.40918215882952e-09 5.43397440926654e-09  -9.60795717084994e-09 -9.64811780207397e-09  1.47324813470376e-08 1.47904045219211e-08
-8.55995591182365e+00 1.91627741971902e-04  -2.19889575441090e+01   2.68763704788948e+00 2.68763704788948e+00  2.65132603165381e+00 2.65132603165381e+00  4.60434718951081e-03 3.74771520795191e-03  5.86820310573207e-04 6.39411721975838e-04  2.23520292736809e-06 2.32594033061435e-06  -4.40551089243978e-06 -4.56847649404871e-06  -2.39238441276733e-09 -2.40552217877761e-09  5.82080509199769e-09 5.84748396005899e-09  -1.03390945953602e-08 -1.03823113329486e-08  1.58535800651929e-08 1.59159110239549e-08
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2.95453106212425e+00 1.91927204156958e+01  -7.81546319421562e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97897795591182e+00 1.96677051073412e+01  -7.62671593814127e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.00342484969940e+00 2.01544448004876e+01  -7.44252702053266e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.02787174348697e+00 2.06532304099010e+01  -7.26278635528104e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.05231863727455e+00 2.11643600499547e+01  -7.08738651491152e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.07676553106212e+00 2.16881392128074e+01  -6.91622266637577e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.10121242484970e+00 2.22248809509891e+01  -6.74919250839525e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.12565931863728e+00 2.27749060645070e+01  -6.58619621031779e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15010621242485e+00 2.33385432925810e+01  -6.42713635245069e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17455310621243e+00 2.39161295101248e+01  -6.27191786783481e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -6.12044798543033e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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1.19435470941884e+00 3.30142670344074e+00  7.65068229789946e-07
1.21880160320641e+00 3.38313096999386e+00  4.89401801820343e-07
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1.26769539078156e+00 3.55265563769686e+00  2.03760566007877e-07
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1.80552705410822e+00 6.08317676706408e+00  8.92322593901734e-10
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1.85442084168337e+00 6.38799751718036e+00  5.64410737161942e-10
1.87886773547094e+00 6.54608876038150e+00  4.45641366140741e-10
1.90331462925852e+00 6.70809247241338e+00  3.50105559667141e-10
1.92776152304609e+00 6.87410547971650e+00  2.73637624027545e-10
1.95220841683367e+00 7.04422700500848e+00  2.12742940084631e-10
1.97665531062124e+00 7.21855872658753e+00  1.64503644845698e-10
2.00110220440882e+00 7.39720483910361e+00  1.26495387110656e-10
2.02554909819639e+00 7.58027211583347e+00  9.67141037206696e-11
2.04999599198397e+00 7.76786997249700e+00  7.35118838341846e-11
2.07444288577154e+00 7.96011053265283e+00  5.55410595444571e-11
2.09888977955912e+00 8.15710869471238e+00  4.17057137957950e-11
2.12333667334669e+00 8.35898220061240e+00  3.11198434143044e-11
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2.22112424849699e+00 9.21768801468314e+00  9.03055292764651e-12
2.24557114228457e+00 9.44580891701008e+00  6.51455988562956e-12
2.27001803607215e+00 9.67957539401861e+00  4.66578737582931e-12
2.29446492985972e+00 9.91912716334599e+00  3.31716760319340e-12
2.31891182364730e+00 1.01646074003852e+01  2.34069790783526e-12
2.34335871743487e+00 1.04161628238582e+01  1.63904520127894e-12
2.36780561122245e+00 1.06739437835064e+01  1.13876827117248e-12
2.39225250501002e+00 1.09381043499523e+01  7.84890137225567e-13
2.41669939879760e+00 1.12088024067842e+01  5.36587445329392e-13
2.44114629258517e+00 1.14861997449201e+01  3.63796025267474e-13
2.46559318637275e+00 1.17704621593069e+01  2.44561094750676e-13
2.49004008016032e+00 1.20617595480132e+01  1.62987108179048e-13
2.51448697394790e+00 1.23602660137734e+01  1.07665916237230e-13
2.53893386773547e+00 1.26661599680460e+01  7.04827680600324e-14
2.56338076152305e+00 1.29796242376465e+01  4.57178539345668e-14
2.58782765531062e+00 1.33008461740193e+01  2.93767001303257e-14
2.61227454909820e+00 1.36300177652139e+01  1.86959747223205e-14
2.63672144288577e+00 1.39673357506328e+01  1.17823564454211e-14
2.66116833667335e+00 1.43130017386184e+01  7.35128754132443e-15
2.68561523046092e+00 1.46672223269502e+01  4.53991011999465e-15
2.71006212424850e+00 1.50302092263250e+01  2.77450855372776e-15
2.73450901803607e+00 1.54021793868913e+01  1.67756407403553e-15
2.75895591182365e+00 1.57833551279168e+01  1.00328069855475e-15
2.78340280561122e+00 1.61739642706641e+01  5.93347122061755e-16
2.80784969939880e+00 1.65742402745547e+01  3.46918632504007e-16
2.83229659318637e+00 1.69844223767035e+01  2.00477067916422e-16
2.85674348697395e+00 1.74047557349061e+01  1.14472827014287e-16
2.88119038076152e+00 1.78354915741645e+01  6.45683163277668e-17
2.90563727454910e+00 1.82768873368397e+01  3.59658957783696e-17
2.93008416833667e+00 1.87292068365197e+01  1.97782518345401e-17
2.95453106212425e+00 1.91927204156958e+01  1.07344024669618e-17
2.97897795591182e+00 1.96677051073412e+01  5.74809736372418e-18
3.00342484969940e+00 2.01544448004876e+01  3.03588758642873e-18
3.02787174348697e+00 2.06532304099010e+01  1.58094582997249e-18
3.05231863727455e+00 2.11643600499547e+01  8.11459839108196e-19
3.07676553106212e+00 2.16881392128074e+01  4.10372231168442e-19
3.10121242484970e+00 2.22248809509891e+01  2.04400596783168e-19
3.12565931863728e+00 2.27749060645070e+01  1.00229619112674e-19
3.15010621242485e+00 2.33385432925810e+01  4.83624014159401e-20
3.17455310621243e+00 2.39161295101248e+01  2.29487675856163e-20
3.19900000000000e+00 2.45080099290896e+01  1.06997214341998e-20
density.PCC>