openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ge_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Ge_PBE13
Log.print             off            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ge_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             32
max.occupied.N           4
total.electron        32.0
valence.electron       4.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0 10.0
 4   2.0  2.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.2           # 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             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   7            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type               MBK           # BHS|TM        
number.vps              6
<pseudo.NandL
 0  4  0  1.60  0.0
 1  4  1  1.80  0.0
 2  4  2  2.40  0.2
 3  4  3  1.50  0.0
 4  5  1  2.80  0.0
 5  5  2  2.70  0.9
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           2.00          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # 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  2.9 2.9
 1  2.9 2.9
 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              0.6           # 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      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       60.000           # default=20.000 (Hartree)
num.of.partition      2200           # 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      -402.2999796867169     -402.2999796867169
 n=  2  l=  0       -50.3256171252413      -50.3256171252413
 n=  2  l=  1       -43.5966058875526      -44.7659650162603
 n=  3  l=  0        -6.1781628262130       -6.1781628262130
 n=  3  l=  1        -4.1881478675736       -4.3449776603819
 n=  3  l=  2        -1.0630626091455       -1.0844745753696
 n=  4  l=  0        -0.4298106559102       -0.4298106559102
 n=  4  l=  1        -0.1402686208274       -0.1471108164810


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

 Eeigen =    -1220.1792952433520
 Ekin   =     2145.9062227031950
 EHart  =      903.4370572812834
 Exc    =      -79.6840202771992
 Eec    =    -5069.6290332841863
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2099.9697735769073


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    2.8335503748    2.8335503748
<VPS> L=0, dif of log deris for semi local    =    0.5625875827    0.5625875827
<VPS> L=1, dif of log deris for all electrons =    5.7699731533   10.6207918004
<VPS> L=1, dif of log deris for semi local    =   35.0980579554   28.4550185043
<VPS> L=2, dif of log deris for all electrons =  261.4768145150   17.4277017274
<VPS> L=2, dif of log deris for semi local    = 1640.3356316813  559.4300844860
<VPS> L=3, dif of log deris for all electrons = 4975.7413318025 4886.6855505750
<VPS> L=3, dif of log deris for semi local    = 6912.8112496025 6759.2251804617

<project.energies
10
 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
 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
-8.20000000000000e+00 2.74653569972143e-04  -4.00162480512883e+00   2.35986683004452e+00 2.35986683004452e+00  4.52577293158979e+00 4.52577293158979e+00  5.97544878633116e+00 5.97544878633116e+00  2.63957624702761e-03 2.59118521029401e-03  5.75795239362807e-04 6.26213686134606e-04  -2.55843259379923e-05 -2.15373787176443e-05  -4.37891267379452e-06 -4.22446801880610e-06  -4.50335454722475e-10 -4.50460139562820e-10  1.45415402269063e-09 1.45438626626931e-09  -2.93048598805214e-09 -2.93077412872138e-09
-8.17715631262525e+00 2.80999880857508e-04  -4.00162480512883e+00   2.35986683941567e+00 2.35986683941567e+00  4.52577294969258e+00 4.52577294969258e+00  5.97544881058558e+00 5.97544881058558e+00  2.70056761543144e-03 2.65105842169505e-03  5.89099916763015e-04 6.40683362691824e-04  -2.67803177701136e-05 -2.25441876947191e-05  -4.58361394138154e-06 -4.42194945324803e-06  -4.82279498320963e-10 -4.82413027540931e-10  1.55730281766593e-09 1.55755153518220e-09  -3.13835674557263e-09 -3.13866532517544e-09
-8.15431262525050e+00 2.87492833426279e-04  -4.00162480512883e+00   2.35986684922601e+00 2.35986684922601e+00  4.52577296864798e+00 4.52577296864798e+00  5.97544883599364e+00 5.97544883599364e+00  2.76296826792913e-03 2.71231508005780e-03  6.02712020457255e-04 6.55487384725922e-04  -2.80322186108341e-05 -2.35980619528633e-05  -4.79788437602368e-06 -4.62866254926604e-06  -5.16489456947260e-10 -5.16632457912966e-10  1.66776835711657e-09 1.66803471713055e-09  -3.36097258291502e-09 -3.36130305126387e-09
-8.13146893787575e+00 2.94135816069552e-04  -4.00162480512883e+00   2.35986685949606e+00 2.35986685949606e+00  4.52577298849574e+00 4.52577298849574e+00  5.97544886260888e+00 5.97544886260888e+00  2.82681076692513e-03 2.77498715075545e-03  6.16638654051159e-04 6.70633477854140e-04  -2.93426420294789e-05 -2.47012016451088e-05  -5.02217130607240e-06 -4.84503885789125e-06  -5.53126060739276e-10 -5.53279205318336e-10  1.78606964609484e-09 1.78635490005714e-09  -3.59937942575545e-09 -3.59973333550356e-09
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-8.08578156312625e+00 3.07885818424145e-04  -4.00162480512883e+00   2.35986688150233e+00 2.35986688150233e+00  4.52577303103779e+00 4.52577303103779e+00  5.97544891969131e+00 5.97544891969131e+00  2.95895533295509e-03 2.90470910026974e-03  6.45464749864666e-04 7.01983676561174e-04  -3.21501274656681e-05 -2.70645969995471e-05  -5.50268949859538e-06 -5.30860912773208e-06  -6.34379939155931e-10 -6.34555580577788e-10  2.04844217945500e-09 2.04876933704342e-09  -4.12812605109511e-09 -4.12853194995639e-09
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-8.04009418837675e+00 3.22278593791823e-04  -4.00162480512883e+00   2.35986690561867e+00 2.35986690561867e+00  4.52577307767593e+00 4.52577307767593e+00  5.97544898231520e+00 5.97544898231520e+00  3.09727717454624e-03 3.04049507328088e-03  6.75638384781025e-04 7.34799408967477e-04  -3.52262308226462e-05 -2.96541200972066e-05  -6.02918328405715e-06 -5.81653342665874e-06  -7.27569961689038e-10 -7.27771404725431e-10  2.34935707447704e-09 2.34973229130668e-09  -4.73454522614431e-09 -4.73501075128417e-09
-8.01725050100200e+00 3.29725357174906e-04  -4.00162480512883e+00   2.35986691853041e+00 2.35986691853041e+00  4.52577310265170e+00 4.52577310265170e+00  5.97544901586784e+00 5.97544901586784e+00  3.16884428960673e-03 3.11075013954475e-03  6.91250101542460e-04 7.51778136237307e-04  -3.68729523934430e-05 -3.10403620559425e-05  -6.31102969083233e-06 -6.08843908339139e-06  -7.79179324823846e-10 -7.79395056995914e-10  2.51600609619296e-09 2.51640792860552e-09  -5.07038490683964e-09 -5.07088345347754e-09
-7.99440681362725e+00 3.37344189959903e-04  -4.00162480512883e+00   2.35986693204677e+00 2.35986693204677e+00  4.52577312880088e+00 4.52577312880088e+00  5.97544905100716e+00 5.97544905100716e+00  3.24206504650622e-03 3.18262853013617e-03  7.07222552686484e-04 7.69149184874992e-04  -3.85966531419964e-05 -3.24914065702478e-05  -6.60605155293686e-06 -6.37305549577716e-06  -8.34449540303172e-10 -8.34680575194589e-10  2.69447617952171e-09 2.69490651546324e-09  -5.43004699892344e-09 -5.43058090940133e-09
-7.97156312625250e+00 3.45139068086099e-04  -4.00162480512883e+00   2.35986694619598e+00 2.35986694619598e+00  4.52577315617818e+00 4.52577315617818e+00  5.97544908780693e+00 5.97544908780693e+00  3.31697765308728e-03 3.25616775232605e-03  7.23564073605121e-04 7.86921620141585e-04  -4.04009315931900e-05 -3.40102829477259e-05  -6.91486477993880e-06 -6.67097685018098e-06  -8.93640286559793e-10 -8.93887709651630e-10  2.88560583813728e-09 2.88606669947312e-09  -5.81522131827757e-09 -5.81579310108870e-09
-7.94871943887776e+00 3.53114059363227e-04  -4.00162480512883e+00   2.35986696100761e+00 2.35986696100761e+00  4.52577318484087e+00 4.52577318484087e+00  5.97544912634439e+00 5.97544912634439e+00  3.39362119988971e-03 3.33140617989206e-03  7.40283192296196e-04 8.05104716768897e-04  -4.22895544897122e-05 -3.56001621049702e-05  -7.23811407292383e-06 -6.98282510900435e-06  -9.57029662020125e-10 -9.57294635790807e-10  3.09029306472523e-09 3.09078661673938e-09  -6.22771754594665e-09 -6.22832988752127e-09
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-7.90303206412826e+00 3.69621124747390e-04  -4.00162480512883e+00   2.35986699274334e+00 2.35986699274334e+00  4.52577324626512e+00 4.52577324626512e+00  5.97544920895943e+00 5.97544920895943e+00  3.55226201258459e-03 3.48713859932321e-03  7.74889324823217e-04 8.42741069540778e-04  -4.63357892266325e-05 -3.90063604969976e-05  -7.93065175693335e-06 -7.65093692082320e-06  -1.09761672651326e-09 -1.09792062476233e-09  3.54425520134147e-09 3.54482125582663e-09  -7.14256539431361e-09 -7.14326768845796e-09
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-7.83450100200401e+00 3.95839788920808e-04  -4.00162480512883e+00   2.35986704613714e+00 2.35986704613714e+00  4.52577334963504e+00 4.52577334963504e+00  5.97544934806237e+00 5.97544934806237e+00  3.80423560332980e-03 3.73449269656969e-03  8.29855284185499e-04 9.02520018260175e-04  -5.31424691854031e-05 -4.47363548834566e-05  -9.09565644368261e-06 -8.77485177658601e-06  -1.34815147977442e-09 -1.34852474382403e-09  4.35324351245578e-09 4.35393877077444e-09  -8.77288025074523e-09 -8.77374284585976e-09
-7.81165731462926e+00 4.04986301604200e-04  -4.00162480512883e+00   2.35986706562618e+00 2.35986706562618e+00  4.52577338737227e+00 4.52577338737227e+00  5.97544939886238e+00 5.97544939886238e+00  3.89213775252523e-03 3.82078331051794e-03  8.49030437342788e-04 9.23374206984198e-04  -5.56267191245290e-05 -4.68276443654139e-05  -9.52085093938780e-06 -9.18504961984156e-06  -1.44378109604833e-09 -1.44418083716198e-09  4.66203596836994e-09 4.66278054404787e-09  -9.39517469109991e-09 -9.39609847341062e-09
-7.78881362725451e+00 4.14344159121055e-04  -4.00162480512883e+00   2.35986708602711e+00 2.35986708602711e+00  4.52577342687837e+00 4.52577342687837e+00  5.97544945205196e+00 5.97544945205196e+00  3.98207096422098e-03 3.90906774889600e-03  8.68648664344002e-04 9.44710266390594e-04  -5.82270998807649e-05 -4.90166950075245e-05  -9.96592193374405e-06 -9.61442291544124e-06  -1.54619409150525e-09 -1.54662218780323e-09  4.99273226952091e-09 4.99352966082809e-09  -1.00616108869499e-08 -1.00626001966989e-08
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2.58222044088176e+00 1.32264741821491e+01  -3.02423755963870e-01   7.83953948963354e-13 7.83953948963354e-13  -1.45136818319173e-12 -1.45136818319173e-12  2.43482740346821e-12 2.43482740346821e-12  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
2.60506412825651e+00 1.35320930644585e+01  -2.95593592304950e-01   5.12387842435726e-13 5.12387842435726e-13  -9.48605993227617e-13 -9.48605993227617e-13  1.59138935667280e-12 1.59138935667280e-12  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
2.62790781563126e+00 1.38447737608189e+01  -2.88917686154440e-01   3.32317819570901e-13 3.32317819570901e-13  -6.15234496443242e-13 -6.15234496443242e-13  1.03212254720492e-12 1.03212254720492e-12  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
2.65075150300601e+00 1.41646794457610e+01  -2.82392553645552e-01   2.13282782214967e-13 2.13282782214967e-13  -3.94859732877596e-13 -3.94859732877596e-13  6.62419999787203e-13 6.62419999787203e-13  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
2.67359519038076e+00 1.44919770642244e+01  -2.76014789593758e-01   1.35580821907542e-13 1.35580821907542e-13  -2.51006699623683e-13 -2.51006699623683e-13  4.21090946220318e-13 4.21090946220318e-13  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
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2.85634468937876e+00 1.73978161440122e+01  -2.29913913711370e-01   2.50177948555689e-15 2.50177948555689e-15  -4.63165372868483e-15 -4.63165372868483e-15  7.77010131889847e-15 7.77010131889847e-15  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
2.87918837675351e+00 1.77998205672117e+01  -2.24721366411485e-01   1.44592376812272e-15 1.44592376812272e-15  -2.67690188370291e-15 -2.67690188370291e-15  4.49079315993625e-15 4.49079315993625e-15  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
2.90203206412826e+00 1.82111139468489e+01  -2.19646091473224e-01   8.25984848023907e-16 8.25984848023907e-16  -1.52918186000647e-15 -1.52918186000647e-15  2.56536837856114e-15 2.56536837856114e-15  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
2.92487575150301e+00 1.86319109191484e+01  -2.14685440329887e-01   4.66261134244001e-16 4.66261134244001e-16  -8.63209622623976e-16 -8.63209622623976e-16  1.44812774074881e-15 1.44812774074881e-15  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
2.94771943887776e+00 1.90624310798488e+01  -2.09836824231995e-01   2.60026206400779e-16 2.60026206400779e-16  -4.81397884438342e-16 -4.81397884438342e-16  8.07597150352187e-16 8.07597150352187e-16  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
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2.99340681362725e+00 1.99535448372099e+01  -2.00465633185492e-01   7.79097993153940e-17 7.79097993153940e-17  -1.44237817869447e-16 -1.44237817869447e-16  2.41974579885115e-16 2.41974579885115e-16  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
3.01625050100200e+00 2.04146034675960e+01  -1.95938167817269e-01   4.18397198323407e-17 4.18397198323407e-17  -7.74597026819145e-17 -7.74597026819145e-17  1.29947050652858e-16 1.29947050652858e-16  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
3.03909418837675e+00 2.08863155965153e+01  -1.91512954103167e-01   2.21788152049103e-17 2.21788152049103e-17  -4.10606103244411e-17 -4.10606103244411e-17  6.88836262911919e-17 6.88836262911919e-17  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
3.06193787575150e+00 2.13689273901242e+01  -1.87187682715423e-01   1.16027007943195e-17 1.16027007943195e-17  -2.14805872967396e-17 -2.14805872967396e-17  3.60360144860012e-17 3.60360144860012e-17  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
3.08478156312625e+00 2.18626907026430e+01  -1.82960096481863e-01   5.98934437671805e-18 5.98934437671805e-18  -1.10883351249585e-17 -1.10883351249585e-17  1.86018845669608e-17 1.86018845669608e-17  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
3.10762525050100e+00 2.23678632077870e+01  -1.78827989207983e-01   3.05028807199141e-18 3.05028807199141e-18  -5.64713168064769e-18 -5.64713168064769e-18  9.47367575963956e-18 9.47367575963956e-18  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
3.13046893787575e+00 2.28847085332359e+01  -1.74789204525632e-01   1.53251689564636e-18 1.53251689564636e-18  -2.83721553820785e-18 -2.83721553820785e-18  4.75973672932625e-18 4.75973672932625e-18  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
3.15331262525050e+00 2.34134963982093e+01  -1.70841634767693e-01   7.59558491766721e-19 7.59558491766721e-19  -1.40620384768285e-18 -1.40620384768285e-18  2.35905944189549e-18 2.35905944189549e-18  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
3.17615631262525e+00 2.39545027542217e+01  -1.66983219868185e-01   3.71395334665013e-19 3.71395334665013e-19  -6.87580422488768e-19 -6.87580422488768e-19  1.15349071948877e-18 1.15349071948877e-18  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  -1.63211946287202e-01   1.79327848929031e-19 1.79327848929031e-19  -3.31997487940740e-19 -3.31997487940740e-19  5.56961787686367e-19 5.56961787686367e-19  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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2.99340681362725e+00 1.99535448372099e+01  1.74538577089008e-17
3.01625050100200e+00 2.04146034675960e+01  1.01177888094529e-17
3.03909418837675e+00 2.08863155965153e+01  5.79936040258389e-18
3.06193787575150e+00 2.13689273901242e+01  3.28593647094247e-18
3.08478156312625e+00 2.18626907026430e+01  1.83992583975097e-18
3.10762525050100e+00 2.23678632077870e+01  1.01782039938017e-18
3.13046893787575e+00 2.28847085332359e+01  5.56062126390217e-19
3.15331262525050e+00 2.34134963982093e+01  2.99903199874448e-19
3.17615631262525e+00 2.39545027542217e+01  1.59594987494588e-19
3.19900000000000e+00 2.45080099290896e+01  8.37367617339213e-20
density.PCC>