openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / As_PBE13.vps

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

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            As_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     As_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             33
max.occupied.N           4
total.electron        33.0
valence.electron      15.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  3.0   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              3.0           # 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  0.500         # 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              5
<pseudo.NandL
 0  3  2  1.60  0.0 
 1  4  0  1.40  0.0 
 2  4  1  1.50  0.0 
 3  4  2  1.70 -0.4
 4  5  1  2.30 -0.1 
pseudo.NandL>
Blochl.projector.num    5            # default=1 which means KB-form
local.type            polynomial     # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.40          # default=smallest_cutoff_vps
local.origin.ratio     3.40          # 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             70          # default=50
<log.deri.R
 0  2.8 2.8
 1  2.8 2.8
 2  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       6.0           # 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     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       50.000           # 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      
*****************************************************

 SCF=   1  Eeigen=-1675.0230963117015 (Hartree)  NormRD=4270.0484176722121
 SCF=   2  Eeigen=-1608.3032604934324 (Hartree)  NormRD=4663.2581922490144
 SCF=   3  Eeigen=-1608.4249561060358 (Hartree)  NormRD=4654.0098722147632
 SCF=   4  Eeigen=-1600.8070468021283 (Hartree)  NormRD=1055.9320956625645
 SCF=   5  Eeigen=-1447.4958827815269 (Hartree)  NormRD=213.9664696033572
 SCF=   6  Eeigen=-1378.4819096136428 (Hartree)  NormRD= 71.1719257968913
 SCF=   7  Eeigen=-1321.5303836252333 (Hartree)  NormRD= 15.1044552084259
 SCF=   8  Eeigen=-1320.6378648942016 (Hartree)  NormRD=  3.9056442836209
 SCF=   9  Eeigen=-1318.4113802189597 (Hartree)  NormRD=  0.9191902129068
 SCF=  10  Eeigen=-1318.1652719776205 (Hartree)  NormRD=  0.2285658634626
 SCF=  11  Eeigen=-1317.8840464688033 (Hartree)  NormRD=  0.0554506280368
 SCF=  12  Eeigen=-1317.7970952707474 (Hartree)  NormRD=  0.0135501792123
 SCF=  13  Eeigen=-1317.7452605945798 (Hartree)  NormRD=  0.0033114671629
 SCF=  14  Eeigen=-1317.7220724962438 (Hartree)  NormRD=  0.0008113998673
 SCF=  15  Eeigen=-1317.7102561096519 (Hartree)  NormRD=  0.0001990527665
 SCF=  16  Eeigen=-1317.7045340840768 (Hartree)  NormRD=  0.0000489034783
 SCF=  17  Eeigen=-1317.7016947322868 (Hartree)  NormRD=  0.0000120276047
 SCF=  18  Eeigen=-1317.7002987595761 (Hartree)  NormRD=  0.0000029611176
 SCF=  19  Eeigen=-1317.6996095943796 (Hartree)  NormRD=  0.0000007296216
 SCF=  20  Eeigen=-1317.6992701146637 (Hartree)  NormRD=  0.0000001799149
 SCF=  21  Eeigen=-1317.6991028860157 (Hartree)  NormRD=  0.0000000443942
 SCF=  22  Eeigen=-1317.6990206054948 (Hartree)  NormRD=  0.0000000109610
 SCF=  23  Eeigen=-1317.6989801924526 (Hartree)  NormRD=  0.0000000027079
 SCF=  24  Eeigen=-1317.6989603548511 (Hartree)  NormRD=  0.0000000006693
 SCF=  25  Eeigen=-1317.6989506395464 (Hartree)  NormRD=  0.0000000001655
 SCF=  26  Eeigen=-1317.6989474594236 (Hartree)  NormRD=  0.0000000000729
 SCF=  27  Eeigen=-1317.6989471134123 (Hartree)  NormRD=  0.0000000000650
 SCF=  28  Eeigen=-1317.6989470896260 (Hartree)  NormRD=  0.0000000000645
 SCF=  29  Eeigen=-1317.6989470837582 (Hartree)  NormRD=  0.0000000000643
 SCF=  30  Eeigen=-1317.6989470779033 (Hartree)  NormRD=  0.0000000000642
 SCF=  31  Eeigen=-1317.6989470720400 (Hartree)  NormRD=  0.0000000000641
 SCF=  32  Eeigen=-1317.6989470661917 (Hartree)  NormRD=  0.0000000000640
 SCF=  33  Eeigen=-1317.6989470603492 (Hartree)  NormRD=  0.0000000000638
 SCF=  34  Eeigen=-1317.6989470545150 (Hartree)  NormRD=  0.0000000000637
 SCF=  35  Eeigen=-1317.6989470486842 (Hartree)  NormRD=  0.0000000000636
 SCF=  36  Eeigen=-1317.6989470428493 (Hartree)  NormRD=  0.0000000000634
 SCF=  37  Eeigen=-1317.6989470370215 (Hartree)  NormRD=  0.0000000000633
 SCF=  38  Eeigen=-1317.6989470312105 (Hartree)  NormRD=  0.0000000000632
 SCF=  39  Eeigen=-1317.6989470254030 (Hartree)  NormRD=  0.0000000000631
 SCF=  40  Eeigen=-1317.6989470196006 (Hartree)  NormRD=  0.0000000000629
 SCF=  41  Eeigen=-1317.6989470138051 (Hartree)  NormRD=  0.0000000000628
 SCF=  42  Eeigen=-1317.6989470080191 (Hartree)  NormRD=  0.0000000000627
 SCF=  43  Eeigen=-1317.6989470022315 (Hartree)  NormRD=  0.0000000000626
 SCF=  44  Eeigen=-1317.6989469964562 (Hartree)  NormRD=  0.0000000000624
 SCF=  45  Eeigen=-1317.6989469906823 (Hartree)  NormRD=  0.0000000000623
 SCF=  46  Eeigen=-1317.6989469849161 (Hartree)  NormRD=  0.0000000000622
 SCF=  47  Eeigen=-1317.6989469791583 (Hartree)  NormRD=  0.0000000000621
 SCF=  48  Eeigen=-1317.6989469734051 (Hartree)  NormRD=  0.0000000000619
 SCF=  49  Eeigen=-1317.6989469676510 (Hartree)  NormRD=  0.0000000000618
 SCF=  50  Eeigen=-1317.6989469619089 (Hartree)  NormRD=  0.0000000000617
 SCF=  51  Eeigen=-1317.6989469561709 (Hartree)  NormRD=  0.0000000000616
 SCF=  52  Eeigen=-1317.6989469504388 (Hartree)  NormRD=  0.0000000000614
 SCF=  53  Eeigen=-1317.6989469447160 (Hartree)  NormRD=  0.0000000000613
 SCF=  54  Eeigen=-1317.6989469389973 (Hartree)  NormRD=  0.0000000000612
 SCF=  55  Eeigen=-1317.6989469332848 (Hartree)  NormRD=  0.0000000000611
 SCF=  56  Eeigen=-1317.6989469275761 (Hartree)  NormRD=  0.0000000000609
 SCF=  57  Eeigen=-1317.6989469218768 (Hartree)  NormRD=  0.0000000000608
 SCF=  58  Eeigen=-1317.6989469161801 (Hartree)  NormRD=  0.0000000000607
 SCF=  59  Eeigen=-1317.6989469104874 (Hartree)  NormRD=  0.0000000000606
 SCF=  60  Eeigen=-1317.6989469048015 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -430.1003206719097     -430.1003206719097
 n=  2  l=  0       -54.5373544060487      -54.5373544060487
 n=  2  l=  1       -47.3878917921558      -48.7293248702364
 n=  3  l=  0        -6.9766533381572       -6.9766533381572
 n=  3  l=  1        -4.8405023017634       -5.0247071196343
 n=  3  l=  2        -1.4753746261395       -1.5020467034472
 n=  4  l=  0        -0.5306174103681       -0.5306174103681
 n=  4  l=  1        -0.1865643206445       -0.1965492477096


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

 Eeigen =    -1317.6989469048015
 Ekin   =     2314.5699055131531
 EHart  =      969.3041074751546
 Exc    =      -83.9495433373332
 Eec    =    -5462.0196450282601
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2262.0951753772856


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   96.0905295133   96.0905295133
<VPS> L=0, dif of log deris for semi local    =    9.9757305817    9.9757305817
<VPS> L=1, dif of log deris for all electrons =    0.0731884585   13.5127312424
<VPS> L=1, dif of log deris for semi local    =    0.6866503325 2023.3627576185
<VPS> L=2, dif of log deris for all electrons =  241.0961833880   97.0832268357
<VPS> L=2, dif of log deris for semi local    = 16411.8111246246 4137.5370961520

<project.energies
 9
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 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
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -3.64143973344558e+01   6.69420491022773e+00 6.69420491022773e+00  1.31586855835064e+01 1.31586855835064e+01  1.71425198169433e+01 1.71425198169433e+01  2.00316734086162e+01 2.00316734086162e+01  2.32355355706512e+01 2.32355355706512e+01  -8.69151204705964e-03 -6.63252241306534e-03  4.97991406876255e-03 4.87141074294370e-03  -4.24870662325070e-05 -4.49390670023232e-05  3.24673480346421e-05 3.90278897039206e-05
-7.97795791583166e+00 3.42939018295156e-04  -3.64143973344558e+01   6.69420493679686e+00 6.69420493679686e+00  1.31586856360645e+01 1.31586856360645e+01  1.71425198862821e+01 1.71425198862821e+01  2.00316734912512e+01 2.00316734912512e+01  2.32355356690026e+01 2.32355356690026e+01  -8.88521750161153e-03 -6.78033994255337e-03  5.09090042230913e-03 4.97997891156313e-03  -4.44019632256555e-05 -4.69644758087663e-05  3.39306511546025e-05 4.07868767833899e-05
-7.95591583166333e+00 3.50582033547483e-04  -3.64143973344558e+01   6.69420496456579e+00 6.69420496456579e+00  1.31586856910044e+01 1.31586856910044e+01  1.71425199587855e+01 1.71425199587855e+01  2.00316735776977e+01 2.00316735776977e+01  2.32355357719528e+01 2.32355357719528e+01  -9.08323999197562e-03 -6.93145183834106e-03  5.20436030554446e-03 5.09096671677404e-03  -4.64031644531546e-05 -4.90811695936090e-05  3.54599048439178e-05 4.26251408434773e-05
-7.93387374749499e+00 3.58395387195359e-04  -3.64143973344558e+01   6.69420499358855e+00 6.69420499358855e+00  1.31586857484334e+01 1.31586857484334e+01  1.71425200345951e+01 1.71425200345951e+01  2.00316736681260e+01 2.00316736681260e+01  2.32355358797037e+01 2.32355358797037e+01  -9.28567572835517e-03 -7.08593152035560e-03  5.32034884543455e-03 5.20442808447262e-03  -4.84945596026557e-05 -5.12932625228533e-05  3.70580814268803e-05 4.45462548194995e-05
-7.91183166332665e+00 3.66382875537499e-04  -3.64143973344558e+01   6.69420502392161e+00 6.69420502392161e+00  1.31586858084631e+01 1.31586858084631e+01  1.71425201138590e+01 1.71425201138590e+01  2.00316737627129e+01 2.00316737627129e+01  2.32355359924693e+01 2.32355359924693e+01  -9.49262306498428e-03 -7.24385404475331e-03  5.43892239754190e-03 5.32041814238642e-03  -5.06802136646871e-05 -5.36050541821948e-05  3.87282871832103e-05 4.65539526705911e-05
-7.88978957915832e+00 3.74548379479995e-04  -3.64143973344558e+01   6.69420505562394e+00 6.69420505562394e+00  1.31586858712106e+01 1.31586858712106e+01  1.71425201967321e+01 1.71425201967321e+01  2.00316738616446e+01 2.00316738616446e+01  2.32355361104712e+01 2.32355361104712e+01  -9.70418254789953e-03 -7.40529614038084e-03  5.56013857340610e-03 5.43899324685827e-03  -5.29643748330046e-05 -5.60210379332964e-05  4.04737683847173e-05 4.86521366362237e-05
-7.86774749498998e+00 3.82895866421933e-04  -3.64143973344558e+01   6.69420508875724e+00 6.69420508875724e+00  1.31586859367981e+01 1.31586859367981e+01  1.71425202833760e+01 1.71425202833760e+01  2.00316739651146e+01 2.00316739651146e+01  2.32355362339414e+01 2.32355362339414e+01  -9.92045696377337e-03 -7.57033624605051e-03  5.68405626853578e-03 5.56021101022801e-03  -5.53514827609574e-05 -5.85459096466215e-05  4.22979176039656e-05 5.08448848196969e-05
-7.84570541082164e+00 3.91429392183056e-04  -3.64143973344558e+01   6.69420512338594e+00 6.69420512338594e+00  1.31586860053533e+01 1.31586860053533e+01  1.71425203739602e+01 1.71425203739602e+01  2.00316740733257e+01 2.00316740733257e+01  2.32355363631259e+01 2.32355363631259e+01  -1.01415513898374e-02 -7.73905454864334e-03  5.81073569102286e-03 5.68413032882461e-03  -5.78461771899108e-05 -6.11845768277934e-05  4.42042803071991e-05 5.31364591133333e-05
-7.82366332665331e+00 4.00153102974371e-04  -3.64143973344558e+01   6.69420515957740e+00 6.69420515957740e+00  1.31586860770098e+01 1.31586860770098e+01  1.71425204686614e+01 1.71425204686614e+01  2.00316741864902e+01 2.00316741864902e+01  2.32355364982763e+01 2.32355364982763e+01  -1.03675732449154e-02 -7.91153302206326e-03  5.94023839079577e-03 5.81081141158131e-03  -6.04533069664870e-05 -6.39421681552103e-05  4.61965617443261e-05 5.55313134807658e-05
-7.80162124248497e+00 4.09071237412683e-04  -3.64143973344558e+01   6.69420519740200e+00 6.69420519740200e+00  1.31586861519070e+01 1.31586861519070e+01  1.71425205676643e+01 1.71425205676643e+01  2.00316743048296e+01 2.00316743048296e+01  2.32355366396593e+01 2.32355366396593e+01  -1.05986323415932e-02 -8.08785546705790e-03  6.07262728952396e-03 5.94031580928912e-03  -6.31779394661445e-05 -6.68240434474474e-05  4.82786341493512e-05 5.80341026124076e-05
-7.77957915831663e+00 4.18188128580029e-04  -3.64143973344558e+01   6.69420523693332e+00 6.69420523693332e+00  1.31586862301907e+01 1.31586862301907e+01  1.71425206711623e+01 1.71425206711623e+01  2.00316744285758e+01 2.00316744285758e+01  2.32355367875524e+01 2.32355367875524e+01  -1.08348409395503e-02 -8.26810755192695e-03  6.20796671118822e-03 6.07270644450194e-03  -6.60253704414001e-05 -6.98358040798051e-05  5.04545442652298e-05 6.06496909709097e-05
-7.75753707414830e+00 4.27508206129002e-04  -3.64143973344558e+01   6.69420527824823e+00 6.69420527824823e+00  1.31586863120135e+01 1.31586863120135e+01  1.71425207793570e+01 1.71425207793570e+01  2.00316745579703e+01 2.00316745579703e+01  2.32355369422462e+01 2.32355369422462e+01  -1.10763138000793e-02 -8.45237685413667e-03  6.34632241333396e-03 6.20804764210867e-03  -6.90011343138289e-05 -7.29833038702438e-05  5.27285212077674e-05 6.33831622441775e-05
-7.73549498997996e+00 4.37035998434999e-04  -3.64143973344558e+01   6.69420532142707e+00 6.69420532142707e+00  1.31586863975344e+01 1.31586863975344e+01  1.71425208924596e+01 1.71425208924596e+01  2.00316746932665e+01 2.00316746932665e+01  2.32355371040445e+01 2.32355371040445e+01  -1.13231682418176e-02 -8.64075290286281e-03  6.48776161901939e-03 6.34640516058547e-03  -7.21110149298308e-05 -7.62726604558466e-05  5.51049846838249e-05 6.62398292242982e-05
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2.64632665330661e+00 1.41021413310899e+01  -1.06366825056684e+00   3.24780405052573e-14 3.24780405052573e-14  -5.49118520093748e-14 -5.49118520093748e-14  7.70778458800802e-14 7.70778458800802e-14  -9.94208762927706e-14 -9.94208762927706e-14  1.22216097033801e-13 1.22216097033801e-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
2.66836873747495e+00 1.44164330142580e+01  -1.04047929082596e+00   1.31678267280775e-14 1.31678267280775e-14  -2.22633429590797e-14 -2.22633429590797e-14  3.12502758886919e-14 3.12502758886919e-14  -4.03089862810288e-14 -4.03089862810288e-14  4.95510319418961e-14 4.95510319418961e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.69041082164329e+00 1.47377292550879e+01  -1.01779587203585e+00   3.21685273644518e-15 3.21685273644518e-15  -5.43885466886810e-15 -5.43885466886810e-15  7.63433011298520e-15 7.63433011298520e-15  -9.84734056501982e-15 -9.84734056501982e-15  1.21051392061408e-14 1.21051392061408e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.71245290581162e+00 1.50661861627949e+01  -9.95606972931361e-01   -1.41990872593054e-15 -1.41990872593054e-15  2.40069342645702e-15 2.40069342645702e-15  -3.36976942651245e-15 -3.36976942651245e-15  4.34658533636642e-15 4.34658533636642e-15  -5.34317062878089e-15 -5.34317062878089e-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
2.73449498997996e+00 1.54019633257701e+01  -9.73901812521300e-01   -3.17742769283662e-15 -3.17742769283662e-15  5.37219727482320e-15 5.37219727482320e-15  -7.54076550645568e-15 -7.54076550645568e-15  9.72665389172548e-15 9.72665389172548e-15  -1.19567816191485e-14 -1.19567816191485e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75653707414830e+00 1.57452238891199e+01  -9.52669844850172e-01   -3.47882710344261e-15 -3.47882710344261e-15  5.88178467556982e-15 5.88178467556982e-15  -8.25605554642021e-15 -8.25605554642021e-15  1.06492895208869e-14 1.06492895208869e-14  -1.30909592524426e-14 -1.30909592524426e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77857915831663e+00 1.60961346339343e+01  -9.31900753874202e-01   -3.12512119583629e-15 -3.12512119583629e-15  5.28376071442229e-15 5.28376071442229e-15  -7.41663023218894e-15 -7.41663023218894e-15  9.56653481798741e-15 9.56653481798741e-15  -1.17599505312474e-14 -1.17599505312474e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.80062124248497e+00 1.64548660583206e+01  -9.11584448449040e-01   -2.54458158388092e-15 -2.54458158388092e-15  4.30222041928594e-15 4.30222041928594e-15  -6.03887643832552e-15 -6.03887643832552e-15  7.78940300971371e-15 7.78940300971371e-15  -9.57535785900084e-15 -9.57535785900084e-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
2.82266332665331e+00 1.68215924602446e+01  -8.91711057426738e-01   -1.94909410291480e-15 -1.94909410291480e-15  3.29540719349364e-15 3.29540719349364e-15  -4.62564790869834e-15 -4.62564790869834e-15  5.96651317262556e-15 5.96651317262556e-15  -7.33451573620840e-15 -7.33451573620840e-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
2.84470541082164e+00 1.71964920222170e+01  -8.72270924859626e-01   -1.42994747080854e-15 -1.42994747080854e-15  2.41766632917801e-15 2.41766632917801e-15  -3.39359373720082e-15 -3.39359373720082e-15  4.37731582046199e-15 4.37731582046199e-15  -5.38094711426284e-15 -5.38094711426284e-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
2.86674749498998e+00 1.75797468978673e+01  -8.53254605308741e-01   -1.01492608169508e-15 -1.01492608169508e-15  1.71597395418954e-15 1.71597395418954e-15  -2.40865267459479e-15 -2.40865267459479e-15  3.10686378215571e-15 3.10686378215571e-15  -3.81920574592435e-15 -3.81920574592435e-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
2.88878957915832e+00 1.79715433004475e+01  -8.34652859254540e-01   -7.01202798329330e-16 -7.01202798329330e-16  1.18555012114773e-15 1.18555012114773e-15  -1.66411527723490e-15 -1.66411527723490e-15  2.14650270859350e-15 2.14650270859350e-15  -2.63865301637129e-15 -2.63865301637129e-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
2.91083166332665e+00 1.83720715933085e+01  -8.16456648607661e-01   -4.73466082891135e-16 -4.73466082891135e-16  8.00507033740274e-16 8.00507033740274e-16  -1.12364375109652e-15 -1.12364375109652e-15  1.44936134556771e-15 1.44936134556771e-15  -1.78167102951704e-15 -1.78167102951704e-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
2.93287374749499e+00 1.87815263823919e+01  -7.98657132317558e-01   -3.13298427056646e-16 -3.13298427056646e-16  5.29705513558460e-16 5.29705513558460e-16  -7.43529120217042e-16 -7.43529120217042e-16  9.59060525932859e-16 9.59060525932859e-16  -1.17895400020965e-15 -1.17895400020965e-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
2.95491583166333e+00 1.92001066107841e+01  -7.81245662076866e-01   -2.03557532854872e-16 -2.03557532854872e-16  3.44162428503529e-16 3.44162428503529e-16  -4.83088775214237e-16 -4.83088775214237e-16  6.23124720289539e-16 6.23124720289539e-16  -7.65994806606790e-16 -7.65994806606790e-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
2.97695791583166e+00 1.96280156553777e+01  -7.64213778119422e-01   -1.30038818541946e-16 -1.30038818541946e-16  2.19861554459955e-16 2.19861554459955e-16  -3.08611981699020e-16 -3.08611981699020e-16  3.98071254615322e-16 3.98071254615322e-16  -4.89341064315871e-16 -4.89341064315871e-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
2.99900000000000e+00 2.00654614256862e+01  -7.47553205109885e-01   -8.17519510672965e-17 -8.17519510672965e-17  1.38221119238289e-16 1.38221119238289e-16  -1.94016155447006e-16 -1.94016155447006e-16  2.50256824134830e-16 2.50256824134830e-16  -3.07635729246926e-16 -3.07635729246926e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
-8.00000000000000e+00 3.35462627902512e-04  1.20213024089477e+00
-7.97795791583166e+00 3.42939018295156e-04  1.20213024089477e+00
-7.95591583166333e+00 3.50582033547483e-04  1.20213024089477e+00
-7.93387374749499e+00 3.58395387195359e-04  1.20213024089477e+00
-7.91183166332665e+00 3.66382875537499e-04  1.20213024089477e+00
-7.88978957915832e+00 3.74548379479995e-04  1.20213024089477e+00
-7.86774749498998e+00 3.82895866421933e-04  1.20213024089477e+00
-7.84570541082164e+00 3.91429392183056e-04  1.20213024089477e+00
-7.82366332665331e+00 4.00153102974371e-04  1.20213024089477e+00
-7.80162124248497e+00 4.09071237412683e-04  1.20213024089477e+00
-7.77957915831663e+00 4.18188128580029e-04  1.20213024089477e+00
-7.75753707414830e+00 4.27508206129002e-04  1.20213024089477e+00
-7.73549498997996e+00 4.37035998434999e-04  1.20213024089478e+00
-7.71345290581162e+00 4.46776134796444e-04  1.20213024089478e+00
-7.69141082164329e+00 4.56733347684031e-04  1.20213024089478e+00
-7.66936873747495e+00 4.66912475040111e-04  1.20213024089478e+00
-7.64732665330661e+00 4.77318462629316e-04  1.20213024089478e+00
-7.62528456913828e+00 4.87956366441572e-04  1.20213024089479e+00
-7.60324248496994e+00 4.98831355148670e-04  1.20213024089479e+00
-7.58120040080160e+00 5.09948712615585e-04  1.20213024089479e+00
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-7.42690581162325e+00 5.95025788332101e-04  1.20213024089487e+00
-7.40486372745491e+00 6.08287012436487e-04  1.20213024089490e+00
-7.38282164328657e+00 6.21843786865238e-04  1.20213024089492e+00
-7.36077955911824e+00 6.35702698490994e-04  1.20213024089495e+00
-7.33873747494990e+00 6.49870480986744e-04  1.20213024089499e+00
-7.31669539078156e+00 6.64354018097544e-04  1.20213024089503e+00
-7.29465330661323e+00 6.79160346985131e-04  1.20213024089508e+00
-7.27261122244489e+00 6.94296661647103e-04  1.20213024089514e+00
-7.25056913827655e+00 7.09770316412281e-04  1.20213024089521e+00
-7.22852705410822e+00 7.25588829513988e-04  1.20213024089529e+00
-7.20648496993988e+00 7.41759886742945e-04  1.20213024089538e+00
-7.18444288577154e+00 7.58291345181604e-04  1.20213024089548e+00
-7.16240080160321e+00 7.75191237021682e-04  1.20213024089560e+00
-7.14035871743487e+00 7.92467773466794e-04  1.20213024089574e+00
-7.11831663326653e+00 8.10129348722053e-04  1.20213024089590e+00
-7.09627454909820e+00 8.28184544072590e-04  1.20213024089608e+00
-7.07423246492986e+00 8.46642132052972e-04  1.20213024089628e+00
-7.05219038076152e+00 8.65511080709535e-04  1.20213024089652e+00
-7.03014829659319e+00 8.84800557957726e-04  1.20213024089679e+00
-7.00810621242485e+00 9.04519936036537e-04  1.20213024089709e+00
-6.98606412825651e+00 9.24678796062232e-04  1.20213024089744e+00
-6.96402204408818e+00 9.45286932683549e-04  1.20213024089783e+00
-6.94197995991984e+00 9.66354358840662e-04  1.20213024089828e+00
-6.91993787575150e+00 9.87891310630193e-04  1.20213024089878e+00
-6.89789579158317e+00 1.00990825227866e-03  1.20213024089935e+00
-6.87585370741483e+00 1.03241588122677e-03  1.20213024089999e+00
-6.85381162324649e+00 1.05542513332701e-03  1.20213024090072e+00
-6.83176953907816e+00 1.07894718815708e-03  1.20213024090153e+00
-6.80972745490982e+00 1.10299347445175e-03  1.20213024090245e+00
-6.78768537074148e+00 1.12757567565581e-03  1.20213024090348e+00
-6.76564328657315e+00 1.15270573560067e-03  1.20213024090464e+00
-6.74360120240481e+00 1.17839586430763e-03  1.20213024090593e+00
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-6.69951703406814e+00 1.23150653476956e-03  1.20213024090902e+00
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density.PCC>