openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / S_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            S_CA13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     S_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             16
max.occupied.N           3
total.electron        16.0
valence.electron       6.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  4.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.5           # 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  0.800         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              5
<pseudo.NandL
 0  3  0  1.4  0.0  
 1  3  1  1.5  0.0
 2  3  2  1.4 -0.1
 3  4  0  2.2 -0.4
 4  4  1  2.4  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           1.70          # 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             60          # default=50
<log.deri.R
 0  2.7 2.7
 1  2.7 2.7
 2  2.7 2.7
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              0.10          # default=1.0     
pcc.ratio.origin       9.00          # 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       40.000           # default=20.000 (Hartree)
num.of.partition     1200            # default=300
matching.point.ratio  0.70           # default=0.67















*****************************************************
    SCF history in all electron calculations      
*****************************************************

 SCF=   1  Eeigen=-232.5756876122049 (Hartree)  NormRD=  0.2151027946385
 SCF=   2  Eeigen=-232.3999981732624 (Hartree)  NormRD=  0.1797886416747
 SCF=   3  Eeigen=-232.3607715234630 (Hartree)  NormRD=  0.1771857900933
 SCF=   4  Eeigen=-229.6847948312982 (Hartree)  NormRD=  0.0476003119442
 SCF=   5  Eeigen=-228.6259385214868 (Hartree)  NormRD=  0.0080379462839
 SCF=   6  Eeigen=-228.5619759872715 (Hartree)  NormRD=  0.0007376289802
 SCF=   7  Eeigen=-228.4823587993938 (Hartree)  NormRD=  0.0000351494557
 SCF=   8  Eeigen=-228.4785365657939 (Hartree)  NormRD=  0.0000013569056
 SCF=   9  Eeigen=-228.4702958059607 (Hartree)  NormRD=  0.0000000632557
 SCF=  10  Eeigen=-228.4726172373518 (Hartree)  NormRD=  0.0000000085273
 SCF=  11  Eeigen=-228.4710236271262 (Hartree)  NormRD=  0.0000000018108
 SCF=  12  Eeigen=-228.4717744946651 (Hartree)  NormRD=  0.0000000004867
 SCF=  13  Eeigen=-228.4713686529816 (Hartree)  NormRD=  0.0000000001296
 SCF=  14  Eeigen=-228.4714697306945 (Hartree)  NormRD=  0.0000000000088
 SCF=  15  Eeigen=-228.4714731221802 (Hartree)  NormRD=  0.0000000000072
 SCF=  16  Eeigen=-228.4714731829592 (Hartree)  NormRD=  0.0000000000072
 SCF=  17  Eeigen=-228.4714732435805 (Hartree)  NormRD=  0.0000000000071
 SCF=  18  Eeigen=-228.4714733040864 (Hartree)  NormRD=  0.0000000000071
 SCF=  19  Eeigen=-228.4714733644770 (Hartree)  NormRD=  0.0000000000071
 SCF=  20  Eeigen=-228.4714734247519 (Hartree)  NormRD=  0.0000000000070
 SCF=  21  Eeigen=-228.4714734849117 (Hartree)  NormRD=  0.0000000000070
 SCF=  22  Eeigen=-228.4714735449567 (Hartree)  NormRD=  0.0000000000070
 SCF=  23  Eeigen=-228.4714736048872 (Hartree)  NormRD=  0.0000000000070
 SCF=  24  Eeigen=-228.4714736647025 (Hartree)  NormRD=  0.0000000000069
 SCF=  25  Eeigen=-228.4714737244049 (Hartree)  NormRD=  0.0000000000069
 SCF=  26  Eeigen=-228.4714737839924 (Hartree)  NormRD=  0.0000000000069
 SCF=  27  Eeigen=-228.4714738434659 (Hartree)  NormRD=  0.0000000000069
 SCF=  28  Eeigen=-228.4714739028262 (Hartree)  NormRD=  0.0000000000068
 SCF=  29  Eeigen=-228.4714739620735 (Hartree)  NormRD=  0.0000000000068
 SCF=  30  Eeigen=-228.4714740212076 (Hartree)  NormRD=  0.0000000000068
 SCF=  31  Eeigen=-228.4714740802280 (Hartree)  NormRD=  0.0000000000068
 SCF=  32  Eeigen=-228.4714741391362 (Hartree)  NormRD=  0.0000000000067
 SCF=  33  Eeigen=-228.4714741979321 (Hartree)  NormRD=  0.0000000000067
 SCF=  34  Eeigen=-228.4714742566158 (Hartree)  NormRD=  0.0000000000067
 SCF=  35  Eeigen=-228.4714743151866 (Hartree)  NormRD=  0.0000000000067
 SCF=  36  Eeigen=-228.4714743736455 (Hartree)  NormRD=  0.0000000000066
 SCF=  37  Eeigen=-228.4714744319942 (Hartree)  NormRD=  0.0000000000066
 SCF=  38  Eeigen=-228.4714744902300 (Hartree)  NormRD=  0.0000000000066
 SCF=  39  Eeigen=-228.4714745483563 (Hartree)  NormRD=  0.0000000000066
 SCF=  40  Eeigen=-228.4714746063701 (Hartree)  NormRD=  0.0000000000065
 SCF=  41  Eeigen=-228.4714746642732 (Hartree)  NormRD=  0.0000000000065
 SCF=  42  Eeigen=-228.4714747220658 (Hartree)  NormRD=  0.0000000000065
 SCF=  43  Eeigen=-228.4714747797485 (Hartree)  NormRD=  0.0000000000065
 SCF=  44  Eeigen=-228.4714748373207 (Hartree)  NormRD=  0.0000000000064
 SCF=  45  Eeigen=-228.4714748947831 (Hartree)  NormRD=  0.0000000000064
 SCF=  46  Eeigen=-228.4714749521359 (Hartree)  NormRD=  0.0000000000064
 SCF=  47  Eeigen=-228.4714750093785 (Hartree)  NormRD=  0.0000000000064
 SCF=  48  Eeigen=-228.4714750665126 (Hartree)  NormRD=  0.0000000000063
 SCF=  49  Eeigen=-228.4714751235376 (Hartree)  NormRD=  0.0000000000063
 SCF=  50  Eeigen=-228.4714751804528 (Hartree)  NormRD=  0.0000000000063
 SCF=  51  Eeigen=-228.4714752372602 (Hartree)  NormRD=  0.0000000000063
 SCF=  52  Eeigen=-228.4714752939584 (Hartree)  NormRD=  0.0000000000062
 SCF=  53  Eeigen=-228.4714753505484 (Hartree)  NormRD=  0.0000000000062
 SCF=  54  Eeigen=-228.4714754070309 (Hartree)  NormRD=  0.0000000000062
 SCF=  55  Eeigen=-228.4714754634051 (Hartree)  NormRD=  0.0000000000062
 SCF=  56  Eeigen=-228.4714755196718 (Hartree)  NormRD=  0.0000000000061
 SCF=  57  Eeigen=-228.4714755758309 (Hartree)  NormRD=  0.0000000000061
 SCF=  58  Eeigen=-228.4714756318824 (Hartree)  NormRD=  0.0000000000061
 SCF=  59  Eeigen=-228.4714756878284 (Hartree)  NormRD=  0.0000000000061
 SCF=  60  Eeigen=-228.4714757436658 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -88.0717194567762      -88.0717194567762
 n=  2  l=  0        -7.7421250420616       -7.7421250420616
 n=  2  l=  1        -5.7316145281256       -5.7778881135819
 n=  3  l=  0        -0.6346477896675       -0.6346477896675
 n=  3  l=  1        -0.2599171188508       -0.2630745019155


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

 Eeigen =     -228.4714757436658
 Ekin   =      399.3754111907620
 EHart  =      177.1986870522543
 Exc    =      -24.2240178882438
 Eec    =     -950.2234282406467
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -397.8733478858742


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0443206506    0.0443206506
<VPS> L=0, dif of log deris for semi local    =    0.1847825364    0.1847825364
<VPS> L=1, dif of log deris for all electrons =    0.0248074659    0.0132757876
<VPS> L=1, dif of log deris for semi local    =    0.0973635494    0.0581846336
<VPS> L=2, dif of log deris for all electrons = 1087910.8476201051 127067.8765085798
<VPS> L=2, dif of log deris for semi local    = 993313.8888932520 78332.8737438287

<project.energies
 8
 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
project.energies>

<Pseudo.Potentials
-8.50000000000000e+00 2.03468369010644e-04  -7.76781807280026e+00   -1.67458242739445e-02 -1.67458242739445e-02  4.01054732006023e+00 4.01054732006023e+00  3.27157847294608e-03 3.38223492963366e-03  9.63775392044032e-04 9.69906759932338e-04  -1.51352697334635e-06 -1.51508259706005e-06  3.62351844785980e-06 3.62572563483029e-06  -1.77787613821713e-05 -1.71725078181665e-05  -1.60419394761047e-05 -1.53654059967908e-05
-8.47655511022044e+00 2.08295021580533e-04  -7.76781807280026e+00   -1.67463762904706e-02 -1.67463762904706e-02  4.01054734052443e+00 4.01054734052443e+00  3.34918618331472e-03 3.46246760957224e-03  9.86637965974664e-04 9.92914781812511e-04  -1.58618608725832e-06 -1.58781639099926e-06  3.79747084078309e-06 3.79978398703998e-06  -1.86322572617660e-05 -1.79968995938180e-05  -1.68120566374169e-05 -1.61030451623214e-05
-8.45311022044088e+00 2.13236171431468e-04  -7.76781807280026e+00   -1.67469548108608e-02 -1.67469548108608e-02  4.01054736197400e+00 4.01054736197400e+00  3.42863487368986e-03 3.54460353802075e-03  1.01004288377369e-03 1.01646859788683e-03  -1.66233330976618e-06 -1.66404187865956e-06  3.97977407642448e-06 3.98219826869983e-06  -1.95267264767788e-05 -1.88608675192149e-05  -1.76191444151499e-05 -1.68760957899203e-05
-8.42966533066132e+00 2.18294534654398e-04  -7.76781807280026e+00   -1.67475611073709e-02 -1.67475611073709e-02  4.01054738445617e+00 4.01054738445617e+00  3.50996821405736e-03 3.62868786203905e-03  1.03400301090157e-03 1.04058115546588e-03  -1.74213609267451e-06 -1.74392668395475e-06  4.17082904931513e-06 4.17336961853703e-06  -2.04641360125930e-05 -1.97663115057824e-05  -1.84649776382618e-05 -1.76862578590419e-05
-8.40622044088176e+00 2.23472891771062e-04  -7.76781807280026e+00   -1.67481965135275e-02 -1.67481965135275e-02  4.01054740802044e+00 4.01054740802044e+00  3.59323091022629e-03 3.71476679954544e-03  1.05853151801480e-03 1.06526570899819e-03  -1.82576992655660e-06 -1.82764647782967e-06  4.37105589951369e-06 4.37371843252918e-06  -2.14465472825920e-05 -2.07152226729616e-05  -1.93514163389615e-05 -1.85353129591319e-05
-8.38277555110220e+00 2.28774089262408e-04  -7.76781807280026e+00   -1.67488624264497e-02 -1.67488624264497e-02  4.01054743271869e+00 4.01054743271869e+00  3.67846872839252e-03 3.80288766471102e-03  1.08364188820610e-03 1.09053582735620e-03  -1.91341872666709e-06 -1.91538536456948e-06  4.58089493651527e-06 4.58368528837618e-06  -2.24761206613091e-05 -2.17096877267813e-05  -2.02804098430120e-05 -1.94251282074308e-05
-8.35933066132264e+00 2.34201041133265e-04  -7.76781807280026e+00   -1.67495603107327e-02 -1.67495603107327e-02  4.01054745860531e+00 4.01054745860531e+00  3.76572852028433e-03 3.89309889395578e-03  1.10934792441609e-03 1.11640540129539e-03  -2.00527523738072e-06 -2.00733628665418e-06  4.80080760751405e-06 4.80373191435249e-06  -2.35551202351983e-05 -2.27518935486270e-05  -2.12540010563939e-05 -2.03576603548572e-05
-8.33588577154309e+00 2.39756730514140e-04  -7.76781807280026e+00   -1.67502917011165e-02 -1.67502917011165e-02  4.01054748573728e+00 4.01054748573728e+00  3.85505824890404e-03 3.98545007256101e-03  1.13566375702105e-03 1.14288865109017e-03  -2.10154145604694e-06 -2.10370144904876e-06  5.03127751214850e-06 5.03434220467055e-06  -2.46859187814716e-05 -2.38441320043008e-05  -2.22743309577563e-05 -2.13349600889997e-05
-8.31244088176353e+00 2.45444211301013e-04  -7.76781807280026e+00   -1.67510582059935e-02 -1.67510582059935e-02  4.01054751417432e+00 4.01054751417432e+00  3.94650701487954e-03 4.07999196191206e-03  1.16260385160057e-03 1.17000013435098e-03  -2.20242907719210e-06 -2.20469276386202e-06  5.27281146596104e-06 5.27602328358818e-06  -2.58710029859524e-05 -2.49888049839467e-05  -2.33436433065343e-05 -2.23591765436788e-05
-8.28899599198397e+00 2.51266609834018e-04  -7.76781807280026e+00   -1.67518615109288e-02 -1.67518615109288e-02  4.01054754397902e+00 4.01054754397902e+00  4.04012508344011e-03 4.17677652738642e-03  1.19018301688946e-03 1.19775475402687e-03  -2.30815995804616e-06 -2.31053231635168e-06  5.52594061491024e-06 5.52930662059967e-06  -2.71129789114187e-05 -2.61884296839235e-05  -2.44642895770841e-05 -2.34325620249971e-05
-8.26555110220441e+00 2.57227126615962e-04  -7.76781807280026e+00   -1.67527033827114e-02 -1.67527033827114e-02  4.01054757521699e+00 4.01054757521699e+00  4.13596391203155e-03 4.27585696690326e-03  1.21841641291844e-03 1.22616776659792e-03  -2.41896660641769e-06 -2.42145285330094e-06  5.79122160338690e-06 5.79474919916334e-06  -2.84145777284614e-05 -2.74456441422425e-05  -2.56387341296905e-05 -2.45574769642701e-05
-8.24210621242485e+00 2.63329038071600e-04  -7.76781807280026e+00   -1.67535856725038e-02 -1.67535856725038e-02  4.01054760795696e+00 4.01054760795696e+00  4.23407617858536e-03 4.37728774014838e-03  1.24731955934786e-03 1.25525479046206e-03  -2.53509269198995e-06 -2.53769829483996e-06  6.06923779830210e-06 6.07293474153519e-06  -2.97786617214601e-05 -2.87632130397388e-05  -2.68695596298128e-05 -2.57363951087272e-05
-8.21866132264529e+00 2.69575698348649e-04  -7.76781807280026e+00   -1.67545103206343e-02 -1.67545103206343e-02  4.01054764227100e+00 4.01054764227100e+00  4.33451581045778e-03 4.48112459849233e-03  1.27690834399915e-03 1.28503181452076e-03  -2.65679358216239e-06 -2.65952427083815e-06  6.36060057193935e-06 6.36447499240251e-06  -3.12082305828826e-05 -3.01440337797377e-05  -2.81594727274900e-05 -2.69719089614013e-05
-8.19521643286573e+00 2.75970541161520e-04  -7.76781807280026e+00   -1.67554793605725e-02 -1.67554793605725e-02  4.01054767823462e+00 4.01054767823462e+00  4.43733801405436e-03 4.58742461561678e-03  1.30719903158870e-03 1.31551520696855e-03  -2.78433690361595e-06 -2.78719868304667e-06  6.66595064639179e-06 6.67001106413994e-06  -3.27064280097527e-05 -3.15911428595823e-05  -2.95113100093936e-05 -2.82667354821664e-05
-8.17177154308617e+00 2.82517081678789e-04  -7.76781807280026e+00   -1.67564949232369e-02 -1.67564949232369e-02  4.01054771592694e+00 4.01054771592694e+00  4.54259930515597e-03 4.69624621886646e-03  1.33820827266900e-03 1.34672172429102e-03  -2.91800313083705e-06 -2.92100229422730e-06  6.98595950254057e-06 6.99021484664619e-06  -3.42765486167870e-05 -3.31077225480342e-05  -3.09280442366149e-05 -2.96237220624597e-05
-8.14832665330661e+00 2.89218918455449e-04  -7.76781807280026e+00   -1.67575592419700e-02 -1.67575592419700e-02  4.01054775543092e+00 4.01054775543092e+00  4.65035753996354e-03 4.80764922134374e-03  1.36995311278178e-03 1.37866852047627e-03  -3.05808620289446e-06 -3.06122934556320e-06  7.32133085667349e-06 7.32579048486203e-06  -3.59220451814084e-05 -3.46971078832317e-05  -3.24127908819070e-05 -3.10458527868301e-05
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2.68321242484970e+00 1.46320221493697e+01  -4.10059521419441e-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
2.70665731462926e+00 1.49791212471476e+01  -4.00557542780156e-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
2.73010220440882e+00 1.53344541886449e+01  -3.91275745833775e-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
2.75354709418838e+00 1.56982162961281e+01  -3.82209028486934e-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
2.77699198396794e+00 1.60706075252750e+01  -3.73352406872998e-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
2.80043687374750e+00 1.64518325750884e+01  -3.64701012612480e-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
2.82388176352705e+00 1.68421010004169e+01  -3.56250090136957e-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
2.84732665330661e+00 1.72416273271441e+01  -3.47994994074983e-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
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2.91766132264529e+00 1.84979760361011e+01  -3.24359810399788e-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
2.94110621242485e+00 1.89367828344577e+01  -3.16843682077431e-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
2.96455110220441e+00 1.93859989557536e+01  -3.09501718935746e-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
2.98799599198397e+00 1.98458713287157e+01  -3.02329885185156e-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
3.01144088176353e+00 2.03166527396850e+01  -2.95324238554205e-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
3.03488577154309e+00 2.07986019715698e+01  -2.88480928122530e-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
3.05833066132265e+00 2.12919839460964e+01  -2.81796192204060e-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
3.08177555110220e+00 2.17970698694327e+01  -2.75266356279260e-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
3.10522044088176e+00 2.23141373812672e+01  -2.68887830975288e-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
3.12866533066132e+00 2.28434707074242e+01  -2.62657110092960e-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
3.15211022044088e+00 2.33853608160996e+01  -2.56570768679435e-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
3.17555511022044e+00 2.39401055778021e+01  -2.50625461145554e-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
3.19900000000000e+00 2.45080099290896e+01  -2.44817919426814e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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density.PCC>